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-e607fea9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-e607fea9/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-e607fea9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-e607fea9/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-e607fea9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-e607fea9/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-e607fea9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-e607fea9/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-e607fea9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-e607fea9/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-e607fea9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-e607fea9/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-e607fea9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-e607fea9/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-e607fea9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-e607fea9/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-e607fea9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-e607fea9/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-e607fea9/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA-e607fea9/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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -2008.938040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.938040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.850009 (E_RNA) where: Base-Base interactions energy: -1448.470 where: short stacking energy: -587.016 Base-Backbone interact. energy: -3.628 local terms energy: -568.751910 where: bonds (distance) C4'-P energy: -87.077 bonds (distance) P-C4' energy: -118.350 flat angles C4'-P-C4' energy: -130.962 flat angles P-C4'-P energy: -74.796 tors. eta vs tors. theta energy: -157.567 Dist. restrs. and SS energy: 11.912 (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: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -2009.476092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.476092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.487755 (E_RNA) where: Base-Base interactions energy: -1451.571 where: short stacking energy: -591.848 Base-Backbone interact. energy: 0.101 local terms energy: -574.017765 where: bonds (distance) C4'-P energy: -121.734 bonds (distance) P-C4' energy: -107.169 flat angles C4'-P-C4' energy: -137.391 flat angles P-C4'-P energy: -64.689 tors. eta vs tors. theta energy: -143.035 Dist. restrs. and SS energy: 16.012 (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: 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: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -2176.807620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.807620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.425191 (E_RNA) where: Base-Base interactions energy: -1546.239 where: short stacking energy: -611.670 Base-Backbone interact. energy: -0.690 local terms energy: -643.496021 where: bonds (distance) C4'-P energy: -126.948 bonds (distance) P-C4' energy: -138.303 flat angles C4'-P-C4' energy: -134.081 flat angles P-C4'-P energy: -90.704 tors. eta vs tors. theta energy: -153.460 Dist. restrs. and SS energy: 13.618 (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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2209.792915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.792915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.603458 (E_RNA) where: Base-Base interactions energy: -1589.660 where: short stacking energy: -645.585 Base-Backbone interact. energy: -3.676 local terms energy: -633.267099 where: bonds (distance) C4'-P energy: -107.551 bonds (distance) P-C4' energy: -122.435 flat angles C4'-P-C4' energy: -140.704 flat angles P-C4'-P energy: -86.972 tors. eta vs tors. theta energy: -175.605 Dist. restrs. and SS energy: 16.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -2106.010958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.010958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.818380 (E_RNA) where: Base-Base interactions energy: -1513.421 where: short stacking energy: -593.960 Base-Backbone interact. energy: -1.469 local terms energy: -606.928256 where: bonds (distance) C4'-P energy: -128.283 bonds (distance) P-C4' energy: -122.963 flat angles C4'-P-C4' energy: -127.861 flat angles P-C4'-P energy: -81.292 tors. eta vs tors. theta energy: -146.529 Dist. restrs. and SS energy: 15.807 (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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -2058.603901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.603901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.972679 (E_RNA) where: Base-Base interactions energy: -1461.342 where: short stacking energy: -599.955 Base-Backbone interact. energy: -1.655 local terms energy: -611.975921 where: bonds (distance) C4'-P energy: -118.271 bonds (distance) P-C4' energy: -122.592 flat angles C4'-P-C4' energy: -129.892 flat angles P-C4'-P energy: -86.602 tors. eta vs tors. theta energy: -154.619 Dist. restrs. and SS energy: 16.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -2051.091430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.091430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.120515 (E_RNA) where: Base-Base interactions energy: -1464.054 where: short stacking energy: -589.823 Base-Backbone interact. energy: -1.162 local terms energy: -595.905002 where: bonds (distance) C4'-P energy: -116.996 bonds (distance) P-C4' energy: -109.275 flat angles C4'-P-C4' energy: -116.230 flat angles P-C4'-P energy: -87.704 tors. eta vs tors. theta energy: -165.699 Dist. restrs. and SS energy: 10.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -2047.567933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.567933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.773586 (E_RNA) where: Base-Base interactions energy: -1457.819 where: short stacking energy: -595.967 Base-Backbone interact. energy: -1.392 local terms energy: -603.562549 where: bonds (distance) C4'-P energy: -110.696 bonds (distance) P-C4' energy: -124.543 flat angles C4'-P-C4' energy: -128.108 flat angles P-C4'-P energy: -77.311 tors. eta vs tors. theta energy: -162.905 Dist. restrs. and SS energy: 15.206 (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: 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2206.547924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.547924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.941332 (E_RNA) where: Base-Base interactions energy: -1562.963 where: short stacking energy: -638.528 Base-Backbone interact. energy: -3.703 local terms energy: -654.274706 where: bonds (distance) C4'-P energy: -123.196 bonds (distance) P-C4' energy: -123.589 flat angles C4'-P-C4' energy: -144.665 flat angles P-C4'-P energy: -96.808 tors. eta vs tors. theta energy: -166.017 Dist. restrs. and SS energy: 14.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -2190.931352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.931352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.544370 (E_RNA) where: Base-Base interactions energy: -1584.232 where: short stacking energy: -628.126 Base-Backbone interact. energy: -2.384 local terms energy: -617.928032 where: bonds (distance) C4'-P energy: -102.820 bonds (distance) P-C4' energy: -131.961 flat angles C4'-P-C4' energy: -129.733 flat angles P-C4'-P energy: -86.944 tors. eta vs tors. theta energy: -166.471 Dist. restrs. and SS energy: 13.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -2148.153894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.153894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.077205 (E_RNA) where: Base-Base interactions energy: -1529.333 where: short stacking energy: -615.172 Base-Backbone interact. energy: -4.588 local terms energy: -627.156130 where: bonds (distance) C4'-P energy: -124.264 bonds (distance) P-C4' energy: -120.323 flat angles C4'-P-C4' energy: -134.951 flat angles P-C4'-P energy: -83.327 tors. eta vs tors. theta energy: -164.291 Dist. restrs. and SS energy: 12.923 (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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -2143.883887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.883887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.276218 (E_RNA) where: Base-Base interactions energy: -1555.366 where: short stacking energy: -619.509 Base-Backbone interact. energy: -3.739 local terms energy: -587.171287 where: bonds (distance) C4'-P energy: -114.077 bonds (distance) P-C4' energy: -113.813 flat angles C4'-P-C4' energy: -126.523 flat angles P-C4'-P energy: -78.070 tors. eta vs tors. theta energy: -154.689 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: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -2039.338865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.338865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.340679 (E_RNA) where: Base-Base interactions energy: -1454.255 where: short stacking energy: -581.297 Base-Backbone interact. energy: -2.031 local terms energy: -596.054805 where: bonds (distance) C4'-P energy: -102.509 bonds (distance) P-C4' energy: -125.791 flat angles C4'-P-C4' energy: -130.598 flat angles P-C4'-P energy: -83.265 tors. eta vs tors. theta energy: -153.892 Dist. restrs. and SS energy: 13.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1962.670345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.670345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.909043 (E_RNA) where: Base-Base interactions energy: -1399.041 where: short stacking energy: -566.394 Base-Backbone interact. energy: -0.624 local terms energy: -576.243372 where: bonds (distance) C4'-P energy: -107.184 bonds (distance) P-C4' energy: -103.735 flat angles C4'-P-C4' energy: -124.091 flat angles P-C4'-P energy: -80.950 tors. eta vs tors. theta energy: -160.283 Dist. restrs. and SS energy: 13.239 (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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1876.944253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.944253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.871667 (E_RNA) where: Base-Base interactions energy: -1368.447 where: short stacking energy: -561.728 Base-Backbone interact. energy: -0.813 local terms energy: -528.611844 where: bonds (distance) C4'-P energy: -85.896 bonds (distance) P-C4' energy: -80.732 flat angles C4'-P-C4' energy: -117.156 flat angles P-C4'-P energy: -79.364 tors. eta vs tors. theta energy: -165.465 Dist. restrs. and SS energy: 20.927 (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: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1907.486590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.486590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.640284 (E_RNA) where: Base-Base interactions energy: -1406.076 where: short stacking energy: -549.872 Base-Backbone interact. energy: 2.419 local terms energy: -520.984152 where: bonds (distance) C4'-P energy: -115.971 bonds (distance) P-C4' energy: -89.619 flat angles C4'-P-C4' energy: -103.860 flat angles P-C4'-P energy: -64.757 tors. eta vs tors. theta energy: -146.777 Dist. restrs. and SS energy: 17.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2276.371077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.371077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.452184 (E_RNA) where: Base-Base interactions energy: -1629.425 where: short stacking energy: -666.014 Base-Backbone interact. energy: 1.278 local terms energy: -666.305677 where: bonds (distance) C4'-P energy: -129.708 bonds (distance) P-C4' energy: -123.421 flat angles C4'-P-C4' energy: -142.049 flat angles P-C4'-P energy: -86.513 tors. eta vs tors. theta energy: -184.615 Dist. restrs. and SS energy: 18.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -2171.325558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.325558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.968362 (E_RNA) where: Base-Base interactions energy: -1565.000 where: short stacking energy: -632.407 Base-Backbone interact. energy: -3.359 local terms energy: -619.609385 where: bonds (distance) C4'-P energy: -111.055 bonds (distance) P-C4' energy: -116.387 flat angles C4'-P-C4' energy: -124.069 flat angles P-C4'-P energy: -94.136 tors. eta vs tors. theta energy: -173.963 Dist. restrs. and SS energy: 16.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -2213.742632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.742632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.791901 (E_RNA) where: Base-Base interactions energy: -1604.892 where: short stacking energy: -660.735 Base-Backbone interact. energy: -0.095 local terms energy: -611.805126 where: bonds (distance) C4'-P energy: -103.942 bonds (distance) P-C4' energy: -111.639 flat angles C4'-P-C4' energy: -130.828 flat angles P-C4'-P energy: -94.897 tors. eta vs tors. theta energy: -170.498 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: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -2065.356406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.356406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.723194 (E_RNA) where: Base-Base interactions energy: -1484.803 where: short stacking energy: -604.037 Base-Backbone interact. energy: 2.939 local terms energy: -599.859573 where: bonds (distance) C4'-P energy: -105.548 bonds (distance) P-C4' energy: -117.647 flat angles C4'-P-C4' energy: -121.976 flat angles P-C4'-P energy: -92.652 tors. eta vs tors. theta energy: -162.036 Dist. restrs. and SS energy: 16.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -2067.604723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.604723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.809050 (E_RNA) where: Base-Base interactions energy: -1498.050 where: short stacking energy: -610.335 Base-Backbone interact. energy: -1.058 local terms energy: -591.701557 where: bonds (distance) C4'-P energy: -96.316 bonds (distance) P-C4' energy: -110.212 flat angles C4'-P-C4' energy: -134.908 flat angles P-C4'-P energy: -78.324 tors. eta vs tors. theta energy: -171.942 Dist. restrs. and SS energy: 23.204 (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: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -2033.135964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.135964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.051949 (E_RNA) where: Base-Base interactions energy: -1485.686 where: short stacking energy: -583.786 Base-Backbone interact. energy: -0.612 local terms energy: -559.753567 where: bonds (distance) C4'-P energy: -111.678 bonds (distance) P-C4' energy: -93.867 flat angles C4'-P-C4' energy: -131.794 flat angles P-C4'-P energy: -69.379 tors. eta vs tors. theta energy: -153.036 Dist. restrs. and SS energy: 12.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1978.312162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.312162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.224370 (E_RNA) where: Base-Base interactions energy: -1456.302 where: short stacking energy: -584.922 Base-Backbone interact. energy: 1.596 local terms energy: -532.518162 where: bonds (distance) C4'-P energy: -92.170 bonds (distance) P-C4' energy: -99.823 flat angles C4'-P-C4' energy: -120.863 flat angles P-C4'-P energy: -68.169 tors. eta vs tors. theta energy: -151.493 Dist. restrs. and SS energy: 8.912 (S_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: 15 Temperature: 1.300000 Total energy: -1873.863792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.863792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.279679 (E_RNA) where: Base-Base interactions energy: -1351.966 where: short stacking energy: -543.432 Base-Backbone interact. energy: -2.631 local terms energy: -539.681891 where: bonds (distance) C4'-P energy: -87.261 bonds (distance) P-C4' energy: -115.200 flat angles C4'-P-C4' energy: -122.863 flat angles P-C4'-P energy: -62.438 tors. eta vs tors. theta energy: -151.920 Dist. restrs. and SS energy: 20.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1890.299321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.299321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.402063 (E_RNA) where: Base-Base interactions energy: -1367.802 where: short stacking energy: -551.466 Base-Backbone interact. energy: -0.318 local terms energy: -530.281944 where: bonds (distance) C4'-P energy: -93.933 bonds (distance) P-C4' energy: -99.728 flat angles C4'-P-C4' energy: -113.415 flat angles P-C4'-P energy: -73.519 tors. eta vs tors. theta energy: -149.686 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2285.097048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.097048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.806413 (E_RNA) where: Base-Base interactions energy: -1646.336 where: short stacking energy: -653.290 Base-Backbone interact. energy: -2.333 local terms energy: -649.137760 where: bonds (distance) C4'-P energy: -102.121 bonds (distance) P-C4' energy: -130.334 flat angles C4'-P-C4' energy: -137.594 flat angles P-C4'-P energy: -100.696 tors. eta vs tors. theta energy: -178.393 Dist. restrs. and SS energy: 12.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -2291.172683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.172683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.077840 (E_RNA) where: Base-Base interactions energy: -1633.908 where: short stacking energy: -670.535 Base-Backbone interact. energy: -2.088 local terms energy: -658.081775 where: bonds (distance) C4'-P energy: -127.960 bonds (distance) P-C4' energy: -111.660 flat angles C4'-P-C4' energy: -145.515 flat angles P-C4'-P energy: -95.267 tors. eta vs tors. theta energy: -177.681 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -2092.057972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.057972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.529457 (E_RNA) where: Base-Base interactions energy: -1523.438 where: short stacking energy: -622.340 Base-Backbone interact. energy: 3.432 local terms energy: -589.523682 where: bonds (distance) C4'-P energy: -101.184 bonds (distance) P-C4' energy: -105.656 flat angles C4'-P-C4' energy: -139.121 flat angles P-C4'-P energy: -88.067 tors. eta vs tors. theta energy: -155.494 Dist. restrs. and SS energy: 17.471 (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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -2069.541313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.541313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.560420 (E_RNA) where: Base-Base interactions energy: -1497.572 where: short stacking energy: -593.074 Base-Backbone interact. energy: -1.651 local terms energy: -580.337837 where: bonds (distance) C4'-P energy: -99.850 bonds (distance) P-C4' energy: -104.041 flat angles C4'-P-C4' energy: -139.639 flat angles P-C4'-P energy: -78.571 tors. eta vs tors. theta energy: -158.238 Dist. restrs. and SS energy: 10.019 (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: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -2129.889612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.889612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.362603 (E_RNA) where: Base-Base interactions energy: -1529.655 where: short stacking energy: -617.123 Base-Backbone interact. energy: -3.410 local terms energy: -606.297605 where: bonds (distance) C4'-P energy: -96.772 bonds (distance) P-C4' energy: -122.521 flat angles C4'-P-C4' energy: -140.250 flat angles P-C4'-P energy: -81.294 tors. eta vs tors. theta energy: -165.460 Dist. restrs. and SS energy: 9.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -2031.540058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.540058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.545924 (E_RNA) where: Base-Base interactions energy: -1459.227 where: short stacking energy: -583.171 Base-Backbone interact. energy: -3.842 local terms energy: -585.477626 where: bonds (distance) C4'-P energy: -99.446 bonds (distance) P-C4' energy: -108.380 flat angles C4'-P-C4' energy: -128.210 flat angles P-C4'-P energy: -91.656 tors. eta vs tors. theta energy: -157.785 Dist. restrs. and SS energy: 17.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -2030.220788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.220788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.341569 (E_RNA) where: Base-Base interactions energy: -1479.992 where: short stacking energy: -582.135 Base-Backbone interact. energy: -1.636 local terms energy: -557.713866 where: bonds (distance) C4'-P energy: -91.078 bonds (distance) P-C4' energy: -105.995 flat angles C4'-P-C4' energy: -126.705 flat angles P-C4'-P energy: -74.149 tors. eta vs tors. theta energy: -159.787 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: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1911.732268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.732268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.787438 (E_RNA) where: Base-Base interactions energy: -1359.713 where: short stacking energy: -530.202 Base-Backbone interact. energy: -1.925 local terms energy: -562.149882 where: bonds (distance) C4'-P energy: -93.489 bonds (distance) P-C4' energy: -117.976 flat angles C4'-P-C4' energy: -114.004 flat angles P-C4'-P energy: -87.905 tors. eta vs tors. theta energy: -148.776 Dist. restrs. and SS energy: 12.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1894.737003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.737003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.853707 (E_RNA) where: Base-Base interactions energy: -1386.824 where: short stacking energy: -588.205 Base-Backbone interact. energy: 1.800 local terms energy: -522.829854 where: bonds (distance) C4'-P energy: -82.758 bonds (distance) P-C4' energy: -98.801 flat angles C4'-P-C4' energy: -130.146 flat angles P-C4'-P energy: -50.575 tors. eta vs tors. theta energy: -160.549 Dist. restrs. and SS energy: 13.117 (S_DIST_RNA) chem. 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: -2333.013259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.013259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.102828 (E_RNA) where: Base-Base interactions energy: -1666.747 where: short stacking energy: -678.839 Base-Backbone interact. energy: -0.443 local terms energy: -668.912302 where: bonds (distance) C4'-P energy: -118.892 bonds (distance) P-C4' energy: -133.009 flat angles C4'-P-C4' energy: -144.561 flat angles P-C4'-P energy: -95.835 tors. eta vs tors. theta energy: -176.615 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2303.833707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.833707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.045460 (E_RNA) where: Base-Base interactions energy: -1652.574 where: short stacking energy: -664.368 Base-Backbone interact. energy: -4.822 local terms energy: -663.649328 where: bonds (distance) C4'-P energy: -120.713 bonds (distance) P-C4' energy: -119.907 flat angles C4'-P-C4' energy: -146.203 flat angles P-C4'-P energy: -97.064 tors. eta vs tors. theta energy: -179.762 Dist. restrs. and SS energy: 17.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -2145.104978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.104978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.799122 (E_RNA) where: Base-Base interactions energy: -1528.233 where: short stacking energy: -609.073 Base-Backbone interact. energy: -3.041 local terms energy: -624.525208 where: bonds (distance) C4'-P energy: -124.217 bonds (distance) P-C4' energy: -132.037 flat angles C4'-P-C4' energy: -112.920 flat angles P-C4'-P energy: -85.128 tors. eta vs tors. theta energy: -170.223 Dist. restrs. and SS energy: 10.694 (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: 17 Temperature: 1.100000 Total energy: -2048.228514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.228514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.038094 (E_RNA) where: Base-Base interactions energy: -1470.451 where: short stacking energy: -580.774 Base-Backbone interact. energy: 2.665 local terms energy: -601.252505 where: bonds (distance) C4'-P energy: -118.988 bonds (distance) P-C4' energy: -119.385 flat angles C4'-P-C4' energy: -134.475 flat angles P-C4'-P energy: -85.783 tors. eta vs tors. theta energy: -142.622 Dist. restrs. and SS energy: 20.810 (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: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -2137.496533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.496533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.906687 (E_RNA) where: Base-Base interactions energy: -1506.268 where: short stacking energy: -603.465 Base-Backbone interact. energy: 1.293 local terms energy: -643.932039 where: bonds (distance) C4'-P energy: -114.688 bonds (distance) P-C4' energy: -113.339 flat angles C4'-P-C4' energy: -148.007 flat angles P-C4'-P energy: -96.721 tors. eta vs tors. theta energy: -171.177 Dist. restrs. and SS energy: 11.410 (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: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -2072.960700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.960700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.412527 (E_RNA) where: Base-Base interactions energy: -1499.844 where: short stacking energy: -594.327 Base-Backbone interact. energy: 0.293 local terms energy: -578.861480 where: bonds (distance) C4'-P energy: -89.101 bonds (distance) P-C4' energy: -115.930 flat angles C4'-P-C4' energy: -124.147 flat angles P-C4'-P energy: -71.988 tors. eta vs tors. theta energy: -177.695 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1923.493721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.493721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.061108 (E_RNA) where: Base-Base interactions energy: -1400.532 where: short stacking energy: -553.984 Base-Backbone interact. energy: -2.598 local terms energy: -537.931007 where: bonds (distance) C4'-P energy: -91.017 bonds (distance) P-C4' energy: -104.923 flat angles C4'-P-C4' energy: -124.158 flat angles P-C4'-P energy: -73.993 tors. eta vs tors. theta energy: -143.840 Dist. restrs. and SS energy: 17.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1935.078134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.078134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.641916 (E_RNA) where: Base-Base interactions energy: -1415.722 where: short stacking energy: -574.644 Base-Backbone interact. energy: 0.012 local terms energy: -535.931189 where: bonds (distance) C4'-P energy: -92.448 bonds (distance) P-C4' energy: -85.496 flat angles C4'-P-C4' energy: -123.265 flat angles P-C4'-P energy: -72.976 tors. eta vs tors. theta energy: -161.747 Dist. restrs. and SS energy: 16.564 (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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1876.411048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.411048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.801607 (E_RNA) where: Base-Base interactions energy: -1369.424 where: short stacking energy: -549.298 Base-Backbone interact. energy: 0.146 local terms energy: -521.523161 where: bonds (distance) C4'-P energy: -99.895 bonds (distance) P-C4' energy: -89.739 flat angles C4'-P-C4' energy: -103.943 flat angles P-C4'-P energy: -76.674 tors. eta vs tors. theta energy: -151.272 Dist. restrs. and SS energy: 14.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 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: -2357.529525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.529525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.256759 (E_RNA) where: Base-Base interactions energy: -1676.032 where: short stacking energy: -695.285 Base-Backbone interact. energy: -0.806 local terms energy: -683.419122 where: bonds (distance) C4'-P energy: -126.481 bonds (distance) P-C4' energy: -131.574 flat angles C4'-P-C4' energy: -140.547 flat angles P-C4'-P energy: -103.748 tors. eta vs tors. theta energy: -181.070 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: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2267.580179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.580179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.204116 (E_RNA) where: Base-Base interactions energy: -1636.277 where: short stacking energy: -644.366 Base-Backbone interact. energy: -1.721 local terms energy: -649.207081 where: bonds (distance) C4'-P energy: -112.971 bonds (distance) P-C4' energy: -113.805 flat angles C4'-P-C4' energy: -148.070 flat angles P-C4'-P energy: -93.315 tors. eta vs tors. theta energy: -181.046 Dist. restrs. and SS energy: 19.624 (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: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -2154.667126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.667126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.769220 (E_RNA) where: Base-Base interactions energy: -1551.435 where: short stacking energy: -620.123 Base-Backbone interact. energy: 2.607 local terms energy: -619.941326 where: bonds (distance) C4'-P energy: -122.117 bonds (distance) P-C4' energy: -122.352 flat angles C4'-P-C4' energy: -130.590 flat angles P-C4'-P energy: -82.571 tors. eta vs tors. theta energy: -162.312 Dist. restrs. and SS energy: 14.102 (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: 18 Temperature: 1.100000 Total energy: -2187.276811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.276811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.508956 (E_RNA) where: Base-Base interactions energy: -1575.444 where: short stacking energy: -624.045 Base-Backbone interact. energy: -2.657 local terms energy: -620.407781 where: bonds (distance) C4'-P energy: -118.209 bonds (distance) P-C4' energy: -107.540 flat angles C4'-P-C4' energy: -142.687 flat angles P-C4'-P energy: -83.003 tors. eta vs tors. theta energy: -168.969 Dist. restrs. and SS energy: 11.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1954.161340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.161340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.146309 (E_RNA) where: Base-Base interactions energy: -1389.479 where: short stacking energy: -578.202 Base-Backbone interact. energy: -1.482 local terms energy: -581.185882 where: bonds (distance) C4'-P energy: -121.189 bonds (distance) P-C4' energy: -111.510 flat angles C4'-P-C4' energy: -127.236 flat angles P-C4'-P energy: -78.406 tors. eta vs tors. theta energy: -142.846 Dist. restrs. and SS energy: 17.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -2116.885598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.885598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.520286 (E_RNA) where: Base-Base interactions energy: -1537.095 where: short stacking energy: -624.138 Base-Backbone interact. energy: -0.882 local terms energy: -584.542751 where: bonds (distance) C4'-P energy: -110.193 bonds (distance) P-C4' energy: -106.388 flat angles C4'-P-C4' energy: -122.575 flat angles P-C4'-P energy: -79.334 tors. eta vs tors. theta energy: -166.053 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: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1945.081923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.081923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.196520 (E_RNA) where: Base-Base interactions energy: -1407.288 where: short stacking energy: -567.786 Base-Backbone interact. energy: -2.037 local terms energy: -548.872251 where: bonds (distance) C4'-P energy: -97.221 bonds (distance) P-C4' energy: -118.098 flat angles C4'-P-C4' energy: -119.452 flat angles P-C4'-P energy: -58.644 tors. eta vs tors. theta energy: -155.457 Dist. restrs. and SS energy: 13.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1958.456647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.456647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.537559 (E_RNA) where: Base-Base interactions energy: -1419.783 where: short stacking energy: -564.869 Base-Backbone interact. energy: 4.731 local terms energy: -554.484875 where: bonds (distance) C4'-P energy: -103.367 bonds (distance) P-C4' energy: -105.033 flat angles C4'-P-C4' energy: -113.664 flat angles P-C4'-P energy: -85.749 tors. eta vs tors. theta energy: -146.672 Dist. restrs. and SS energy: 11.081 (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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1952.497626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.497626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.511157 (E_RNA) where: Base-Base interactions energy: -1447.754 where: short stacking energy: -577.065 Base-Backbone interact. energy: -0.297 local terms energy: -518.460340 where: bonds (distance) C4'-P energy: -78.665 bonds (distance) P-C4' energy: -113.091 flat angles C4'-P-C4' energy: -117.709 flat angles P-C4'-P energy: -62.699 tors. eta vs tors. theta energy: -146.298 Dist. restrs. and SS energy: 14.014 (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: 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: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2395.664751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.664751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.266814 (E_RNA) where: Base-Base interactions energy: -1732.581 where: short stacking energy: -694.401 Base-Backbone interact. energy: -2.780 local terms energy: -662.906129 where: bonds (distance) C4'-P energy: -120.676 bonds (distance) P-C4' energy: -130.231 flat angles C4'-P-C4' energy: -148.937 flat angles P-C4'-P energy: -80.844 tors. eta vs tors. theta energy: -182.218 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -2267.306508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.306508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.715173 (E_RNA) where: Base-Base interactions energy: -1631.204 where: short stacking energy: -653.813 Base-Backbone interact. energy: -2.293 local terms energy: -652.218042 where: bonds (distance) C4'-P energy: -120.453 bonds (distance) P-C4' energy: -109.474 flat angles C4'-P-C4' energy: -143.544 flat angles P-C4'-P energy: -103.006 tors. eta vs tors. theta energy: -175.741 Dist. restrs. and SS energy: 18.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -2182.600852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.600852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.343261 (E_RNA) where: Base-Base interactions energy: -1566.873 where: short stacking energy: -651.231 Base-Backbone interact. energy: -1.415 local terms energy: -630.055413 where: bonds (distance) C4'-P energy: -119.292 bonds (distance) P-C4' energy: -117.338 flat angles C4'-P-C4' energy: -134.216 flat angles P-C4'-P energy: -79.903 tors. eta vs tors. theta energy: -179.307 Dist. restrs. and SS energy: 15.742 (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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2190.202910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.202910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.401880 (E_RNA) where: Base-Base interactions energy: -1582.576 where: short stacking energy: -640.240 Base-Backbone interact. energy: -0.760 local terms energy: -619.065943 where: bonds (distance) C4'-P energy: -102.509 bonds (distance) P-C4' energy: -116.315 flat angles C4'-P-C4' energy: -146.762 flat angles P-C4'-P energy: -71.052 tors. eta vs tors. theta energy: -182.428 Dist. restrs. and SS energy: 12.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -2249.528313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.528313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.509017 (E_RNA) where: Base-Base interactions energy: -1620.567 where: short stacking energy: -659.018 Base-Backbone interact. energy: -2.481 local terms energy: -633.461032 where: bonds (distance) C4'-P energy: -117.742 bonds (distance) P-C4' energy: -115.504 flat angles C4'-P-C4' energy: -136.828 flat angles P-C4'-P energy: -86.538 tors. eta vs tors. theta energy: -176.849 Dist. restrs. and SS energy: 6.981 (S_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: 19 Temperature: 1.200000 Total energy: -1985.129998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.129998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.688473 (E_RNA) where: Base-Base interactions energy: -1431.636 where: short stacking energy: -589.737 Base-Backbone interact. energy: -1.247 local terms energy: -569.805497 where: bonds (distance) C4'-P energy: -94.813 bonds (distance) P-C4' energy: -113.976 flat angles C4'-P-C4' energy: -130.424 flat angles P-C4'-P energy: -69.198 tors. eta vs tors. theta energy: -161.394 Dist. restrs. and SS energy: 17.558 (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: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -2050.145677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.145677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.052032 (E_RNA) where: Base-Base interactions energy: -1459.151 where: short stacking energy: -571.577 Base-Backbone interact. energy: -1.486 local terms energy: -597.415472 where: bonds (distance) C4'-P energy: -106.284 bonds (distance) P-C4' energy: -116.565 flat angles C4'-P-C4' energy: -135.712 flat angles P-C4'-P energy: -81.385 tors. eta vs tors. theta energy: -157.469 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1889.345902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.345902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.253666 (E_RNA) where: Base-Base interactions energy: -1367.899 where: short stacking energy: -548.415 Base-Backbone interact. energy: 1.293 local terms energy: -546.647841 where: bonds (distance) C4'-P energy: -107.008 bonds (distance) P-C4' energy: -116.522 flat angles C4'-P-C4' energy: -101.028 flat angles P-C4'-P energy: -76.975 tors. eta vs tors. theta energy: -145.115 Dist. restrs. and SS energy: 23.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1948.023503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.023503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.801702 (E_RNA) where: Base-Base interactions energy: -1409.895 where: short stacking energy: -570.695 Base-Backbone interact. energy: -1.323 local terms energy: -544.583469 where: bonds (distance) C4'-P energy: -101.667 bonds (distance) P-C4' energy: -94.283 flat angles C4'-P-C4' energy: -116.121 flat angles P-C4'-P energy: -69.880 tors. eta vs tors. theta energy: -162.632 Dist. restrs. and SS energy: 7.778 (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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2395.440530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.440530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.603411 (E_RNA) where: Base-Base interactions energy: -1705.200 where: short stacking energy: -713.930 Base-Backbone interact. energy: -4.191 local terms energy: -697.212363 where: bonds (distance) C4'-P energy: -128.713 bonds (distance) P-C4' energy: -128.955 flat angles C4'-P-C4' energy: -150.480 flat angles P-C4'-P energy: -95.305 tors. eta vs tors. theta energy: -193.759 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2392.664922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.664922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.252178 (E_RNA) where: Base-Base interactions energy: -1712.856 where: short stacking energy: -714.674 Base-Backbone interact. energy: -2.736 local terms energy: -679.660143 where: bonds (distance) C4'-P energy: -117.211 bonds (distance) P-C4' energy: -134.570 flat angles C4'-P-C4' energy: -133.879 flat angles P-C4'-P energy: -98.508 tors. eta vs tors. theta energy: -195.492 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2277.773452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.773452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.304331 (E_RNA) where: Base-Base interactions energy: -1623.566 where: short stacking energy: -662.110 Base-Backbone interact. energy: -1.437 local terms energy: -669.300855 where: bonds (distance) C4'-P energy: -136.485 bonds (distance) P-C4' energy: -119.861 flat angles C4'-P-C4' energy: -143.599 flat angles P-C4'-P energy: -89.325 tors. eta vs tors. theta energy: -180.031 Dist. restrs. and SS energy: 16.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -2158.377983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.377983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.104780 (E_RNA) where: Base-Base interactions energy: -1571.673 where: short stacking energy: -608.142 Base-Backbone interact. energy: -4.636 local terms energy: -593.795986 where: bonds (distance) C4'-P energy: -116.118 bonds (distance) P-C4' energy: -108.308 flat angles C4'-P-C4' energy: -135.822 flat angles P-C4'-P energy: -72.104 tors. eta vs tors. theta energy: -161.444 Dist. restrs. and SS energy: 11.727 (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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2305.374008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.374008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.352845 (E_RNA) where: Base-Base interactions energy: -1668.489 where: short stacking energy: -682.262 Base-Backbone interact. energy: -2.435 local terms energy: -641.429307 where: bonds (distance) C4'-P energy: -115.358 bonds (distance) P-C4' energy: -117.070 flat angles C4'-P-C4' energy: -138.528 flat angles P-C4'-P energy: -80.079 tors. eta vs tors. theta energy: -190.394 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -2114.412168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.412168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.833115 (E_RNA) where: Base-Base interactions energy: -1545.054 where: short stacking energy: -643.141 Base-Backbone interact. energy: 1.420 local terms energy: -581.199571 where: bonds (distance) C4'-P energy: -100.124 bonds (distance) P-C4' energy: -87.647 flat angles C4'-P-C4' energy: -135.642 flat angles P-C4'-P energy: -87.366 tors. eta vs tors. theta energy: -170.421 Dist. restrs. and SS energy: 10.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -2124.719796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.719796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.868008 (E_RNA) where: Base-Base interactions energy: -1519.534 where: short stacking energy: -606.703 Base-Backbone interact. energy: -4.193 local terms energy: -609.141403 where: bonds (distance) C4'-P energy: -104.918 bonds (distance) P-C4' energy: -111.474 flat angles C4'-P-C4' energy: -133.253 flat angles P-C4'-P energy: -86.867 tors. eta vs tors. theta energy: -172.630 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1916.019900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.019900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.123776 (E_RNA) where: Base-Base interactions energy: -1354.063 where: short stacking energy: -556.156 Base-Backbone interact. energy: -1.024 local terms energy: -574.036656 where: bonds (distance) C4'-P energy: -109.977 bonds (distance) P-C4' energy: -127.704 flat angles C4'-P-C4' energy: -129.203 flat angles P-C4'-P energy: -60.358 tors. eta vs tors. theta energy: -146.794 Dist. restrs. and SS energy: 13.104 (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: 20 Temperature: 1.300000 Total energy: -2015.872933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.872933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.225238 (E_RNA) where: Base-Base interactions energy: -1458.440 where: short stacking energy: -594.436 Base-Backbone interact. energy: -1.667 local terms energy: -562.118142 where: bonds (distance) C4'-P energy: -99.815 bonds (distance) P-C4' energy: -100.996 flat angles C4'-P-C4' energy: -124.448 flat angles P-C4'-P energy: -64.551 tors. eta vs tors. theta energy: -172.309 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1829.508796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.508796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.435847 (E_RNA) where: Base-Base interactions energy: -1361.642 where: short stacking energy: -579.322 Base-Backbone interact. energy: -2.093 local terms energy: -489.700980 where: bonds (distance) C4'-P energy: -75.873 bonds (distance) P-C4' energy: -82.915 flat angles C4'-P-C4' energy: -116.144 flat angles P-C4'-P energy: -72.497 tors. eta vs tors. theta energy: -142.272 Dist. restrs. and SS energy: 23.927 (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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2388.479775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.479775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.300466 (E_RNA) where: Base-Base interactions energy: -1682.353 where: short stacking energy: -701.848 Base-Backbone interact. energy: -4.022 local terms energy: -712.926198 where: bonds (distance) C4'-P energy: -130.742 bonds (distance) P-C4' energy: -132.669 flat angles C4'-P-C4' energy: -160.350 flat angles P-C4'-P energy: -104.996 tors. eta vs tors. theta energy: -184.169 Dist. restrs. and SS energy: 10.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2383.047343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.047343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.102318 (E_RNA) where: Base-Base interactions energy: -1694.457 where: short stacking energy: -707.020 Base-Backbone interact. energy: -3.321 local terms energy: -689.324296 where: bonds (distance) C4'-P energy: -127.033 bonds (distance) P-C4' energy: -123.527 flat angles C4'-P-C4' energy: -154.419 flat angles P-C4'-P energy: -98.564 tors. eta vs tors. theta energy: -185.782 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: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2321.957795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.957795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.823986 (E_RNA) where: Base-Base interactions energy: -1682.853 where: short stacking energy: -682.018 Base-Backbone interact. energy: -2.558 local terms energy: -647.412444 where: bonds (distance) C4'-P energy: -117.032 bonds (distance) P-C4' energy: -121.518 flat angles C4'-P-C4' energy: -144.145 flat angles P-C4'-P energy: -82.342 tors. eta vs tors. theta energy: -182.376 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -2333.699094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.699094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.738094 (E_RNA) where: Base-Base interactions energy: -1699.279 where: short stacking energy: -689.951 Base-Backbone interact. energy: -4.233 local terms energy: -634.226355 where: bonds (distance) C4'-P energy: -118.135 bonds (distance) P-C4' energy: -107.832 flat angles C4'-P-C4' energy: -124.242 flat angles P-C4'-P energy: -92.966 tors. eta vs tors. theta energy: -191.051 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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2140.013280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.013280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.154652 (E_RNA) where: Base-Base interactions energy: -1536.870 where: short stacking energy: -611.991 Base-Backbone interact. energy: -4.100 local terms energy: -612.185338 where: bonds (distance) C4'-P energy: -112.617 bonds (distance) P-C4' energy: -126.154 flat angles C4'-P-C4' energy: -130.432 flat angles P-C4'-P energy: -75.343 tors. eta vs tors. theta energy: -167.639 Dist. restrs. and SS energy: 13.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -2152.034501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.034501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.034423 (E_RNA) where: Base-Base interactions energy: -1569.300 where: short stacking energy: -631.950 Base-Backbone interact. energy: -3.078 local terms energy: -586.656213 where: bonds (distance) C4'-P energy: -101.709 bonds (distance) P-C4' energy: -110.010 flat angles C4'-P-C4' energy: -115.194 flat angles P-C4'-P energy: -84.236 tors. eta vs tors. theta energy: -175.507 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -2069.682257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.682257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.590841 (E_RNA) where: Base-Base interactions energy: -1506.529 where: short stacking energy: -604.886 Base-Backbone interact. energy: -0.734 local terms energy: -584.327798 where: bonds (distance) C4'-P energy: -89.418 bonds (distance) P-C4' energy: -123.098 flat angles C4'-P-C4' energy: -133.482 flat angles P-C4'-P energy: -74.262 tors. eta vs tors. theta energy: -164.067 Dist. restrs. and SS energy: 21.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -2064.753076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.753076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.968898 (E_RNA) where: Base-Base interactions energy: -1483.429 where: short stacking energy: -590.909 Base-Backbone interact. energy: 1.828 local terms energy: -587.367606 where: bonds (distance) C4'-P energy: -106.781 bonds (distance) P-C4' energy: -124.888 flat angles C4'-P-C4' energy: -127.214 flat angles P-C4'-P energy: -61.744 tors. eta vs tors. theta energy: -166.741 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: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1866.995668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.995668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.069742 (E_RNA) where: Base-Base interactions energy: -1341.807 where: short stacking energy: -547.631 Base-Backbone interact. energy: -3.502 local terms energy: -540.760965 where: bonds (distance) C4'-P energy: -90.328 bonds (distance) P-C4' energy: -98.685 flat angles C4'-P-C4' energy: -126.977 flat angles P-C4'-P energy: -75.099 tors. eta vs tors. theta energy: -149.672 Dist. restrs. and SS energy: 19.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1823.742861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.742861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.158036 (E_RNA) where: Base-Base interactions energy: -1325.652 where: short stacking energy: -543.699 Base-Backbone interact. energy: 0.363 local terms energy: -509.869756 where: bonds (distance) C4'-P energy: -102.631 bonds (distance) P-C4' energy: -81.451 flat angles C4'-P-C4' energy: -100.547 flat angles P-C4'-P energy: -77.139 tors. eta vs tors. theta energy: -148.101 Dist. restrs. and SS energy: 11.415 (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: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2455.428281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.428281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.972595 (E_RNA) where: Base-Base interactions energy: -1762.277 where: short stacking energy: -727.814 Base-Backbone interact. energy: -0.718 local terms energy: -695.976934 where: bonds (distance) C4'-P energy: -131.401 bonds (distance) P-C4' energy: -121.742 flat angles C4'-P-C4' energy: -150.409 flat angles P-C4'-P energy: -86.132 tors. eta vs tors. theta energy: -206.292 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: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2367.521584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.521584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.924813 (E_RNA) where: Base-Base interactions energy: -1680.208 where: short stacking energy: -711.861 Base-Backbone interact. energy: -3.732 local terms energy: -694.985422 where: bonds (distance) C4'-P energy: -123.517 bonds (distance) P-C4' energy: -125.133 flat angles C4'-P-C4' energy: -151.141 flat angles P-C4'-P energy: -97.322 tors. eta vs tors. theta energy: -197.873 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2424.535920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.535920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.028043 (E_RNA) where: Base-Base interactions energy: -1738.973 where: short stacking energy: -712.308 Base-Backbone interact. energy: -5.844 local terms energy: -685.210940 where: bonds (distance) C4'-P energy: -119.239 bonds (distance) P-C4' energy: -124.329 flat angles C4'-P-C4' energy: -141.053 flat angles P-C4'-P energy: -97.386 tors. eta vs tors. theta energy: -203.205 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2270.400563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.400563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.275003 (E_RNA) where: Base-Base interactions energy: -1643.267 where: short stacking energy: -669.026 Base-Backbone interact. energy: 0.446 local terms energy: -640.453896 where: bonds (distance) C4'-P energy: -117.031 bonds (distance) P-C4' energy: -115.589 flat angles C4'-P-C4' energy: -128.062 flat angles P-C4'-P energy: -97.619 tors. eta vs tors. theta energy: -182.153 Dist. restrs. and SS energy: 12.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -2242.244351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.244351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.550000 (E_RNA) where: Base-Base interactions energy: -1607.932 where: short stacking energy: -637.084 Base-Backbone interact. energy: -2.115 local terms energy: -637.502581 where: bonds (distance) C4'-P energy: -105.199 bonds (distance) P-C4' energy: -116.286 flat angles C4'-P-C4' energy: -143.256 flat angles P-C4'-P energy: -92.726 tors. eta vs tors. theta energy: -180.036 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -2075.017434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.017434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.408198 (E_RNA) where: Base-Base interactions energy: -1478.145 where: short stacking energy: -571.087 Base-Backbone interact. energy: 0.075 local terms energy: -611.337734 where: bonds (distance) C4'-P energy: -121.767 bonds (distance) P-C4' energy: -116.649 flat angles C4'-P-C4' energy: -143.029 flat angles P-C4'-P energy: -65.335 tors. eta vs tors. theta energy: -164.558 Dist. restrs. and SS energy: 14.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -2092.339013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.339013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.350358 (E_RNA) where: Base-Base interactions energy: -1536.674 where: short stacking energy: -623.444 Base-Backbone interact. energy: 1.598 local terms energy: -562.274688 where: bonds (distance) C4'-P energy: -86.378 bonds (distance) P-C4' energy: -109.019 flat angles C4'-P-C4' energy: -129.467 flat angles P-C4'-P energy: -80.507 tors. eta vs tors. theta energy: -156.904 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -2110.915711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.915711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.365633 (E_RNA) where: Base-Base interactions energy: -1535.727 where: short stacking energy: -620.998 Base-Backbone interact. energy: -3.224 local terms energy: -583.414244 where: bonds (distance) C4'-P energy: -104.007 bonds (distance) P-C4' energy: -108.757 flat angles C4'-P-C4' energy: -120.178 flat angles P-C4'-P energy: -66.105 tors. eta vs tors. theta energy: -184.368 Dist. restrs. and SS energy: 11.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1828.386883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.386883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.608647 (E_RNA) where: Base-Base interactions energy: -1315.829 where: short stacking energy: -504.866 Base-Backbone interact. energy: -1.002 local terms energy: -543.777864 where: bonds (distance) C4'-P energy: -100.311 bonds (distance) P-C4' energy: -109.456 flat angles C4'-P-C4' energy: -130.045 flat angles P-C4'-P energy: -76.744 tors. eta vs tors. theta energy: -127.222 Dist. restrs. and SS energy: 32.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1861.476506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.476506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.274858 (E_RNA) where: Base-Base interactions energy: -1336.016 where: short stacking energy: -494.485 Base-Backbone interact. energy: -1.370 local terms energy: -539.889011 where: bonds (distance) C4'-P energy: -102.723 bonds (distance) P-C4' energy: -96.915 flat angles C4'-P-C4' energy: -124.435 flat angles P-C4'-P energy: -80.144 tors. eta vs tors. theta energy: -135.672 Dist. restrs. and SS energy: 15.798 (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: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2457.670759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.670759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.545323 (E_RNA) where: Base-Base interactions energy: -1768.081 where: short stacking energy: -704.875 Base-Backbone interact. energy: -4.401 local terms energy: -688.063357 where: bonds (distance) C4'-P energy: -127.236 bonds (distance) P-C4' energy: -131.523 flat angles C4'-P-C4' energy: -140.276 flat angles P-C4'-P energy: -91.181 tors. eta vs tors. theta energy: -197.848 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: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2517.973901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.973901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.786291 (E_RNA) where: Base-Base interactions energy: -1810.329 where: short stacking energy: -740.885 Base-Backbone interact. energy: -3.925 local terms energy: -707.531796 where: bonds (distance) C4'-P energy: -127.273 bonds (distance) P-C4' energy: -114.788 flat angles C4'-P-C4' energy: -154.243 flat angles P-C4'-P energy: -102.650 tors. eta vs tors. theta energy: -208.578 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: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2317.485096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.485096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.610055 (E_RNA) where: Base-Base interactions energy: -1692.114 where: short stacking energy: -710.666 Base-Backbone interact. energy: -0.795 local terms energy: -636.701772 where: bonds (distance) C4'-P energy: -113.264 bonds (distance) P-C4' energy: -118.937 flat angles C4'-P-C4' energy: -129.152 flat angles P-C4'-P energy: -86.778 tors. eta vs tors. theta energy: -188.570 Dist. restrs. and SS energy: 12.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2251.064540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.064540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.038412 (E_RNA) where: Base-Base interactions energy: -1602.152 where: short stacking energy: -631.377 Base-Backbone interact. energy: -2.069 local terms energy: -658.817011 where: bonds (distance) C4'-P energy: -123.501 bonds (distance) P-C4' energy: -130.900 flat angles C4'-P-C4' energy: -143.238 flat angles P-C4'-P energy: -86.232 tors. eta vs tors. theta energy: -174.944 Dist. restrs. and SS energy: 11.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -2231.183650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.183650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.144657 (E_RNA) where: Base-Base interactions energy: -1591.070 where: short stacking energy: -655.273 Base-Backbone interact. energy: -2.783 local terms energy: -643.291044 where: bonds (distance) C4'-P energy: -129.364 bonds (distance) P-C4' energy: -118.430 flat angles C4'-P-C4' energy: -130.028 flat angles P-C4'-P energy: -78.254 tors. eta vs tors. theta energy: -187.214 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -2189.036298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.036298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.488375 (E_RNA) where: Base-Base interactions energy: -1567.781 where: short stacking energy: -628.386 Base-Backbone interact. energy: 0.962 local terms energy: -626.669572 where: bonds (distance) C4'-P energy: -119.069 bonds (distance) P-C4' energy: -122.903 flat angles C4'-P-C4' energy: -119.316 flat angles P-C4'-P energy: -88.027 tors. eta vs tors. theta energy: -177.355 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: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1998.905050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.905050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.283419 (E_RNA) where: Base-Base interactions energy: -1451.879 where: short stacking energy: -587.377 Base-Backbone interact. energy: 1.339 local terms energy: -566.742673 where: bonds (distance) C4'-P energy: -115.766 bonds (distance) P-C4' energy: -96.117 flat angles C4'-P-C4' energy: -104.975 flat angles P-C4'-P energy: -92.252 tors. eta vs tors. theta energy: -157.633 Dist. restrs. and SS energy: 18.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -2063.879624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.879624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.122659 (E_RNA) where: Base-Base interactions energy: -1479.340 where: short stacking energy: -592.154 Base-Backbone interact. energy: 2.722 local terms energy: -591.504624 where: bonds (distance) C4'-P energy: -102.508 bonds (distance) P-C4' energy: -102.501 flat angles C4'-P-C4' energy: -130.047 flat angles P-C4'-P energy: -86.662 tors. eta vs tors. theta energy: -169.787 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: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1873.389310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.389310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.112523 (E_RNA) where: Base-Base interactions energy: -1345.261 where: short stacking energy: -533.505 Base-Backbone interact. energy: -2.723 local terms energy: -542.129182 where: bonds (distance) C4'-P energy: -100.262 bonds (distance) P-C4' energy: -95.178 flat angles C4'-P-C4' energy: -112.400 flat angles P-C4'-P energy: -74.920 tors. eta vs tors. theta energy: -159.369 Dist. restrs. and SS energy: 16.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1919.197950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.197950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.685868 (E_RNA) where: Base-Base interactions energy: -1407.785 where: short stacking energy: -573.988 Base-Backbone interact. energy: 0.902 local terms energy: -526.803064 where: bonds (distance) C4'-P energy: -94.570 bonds (distance) P-C4' energy: -91.765 flat angles C4'-P-C4' energy: -117.862 flat angles P-C4'-P energy: -64.785 tors. eta vs tors. theta energy: -157.821 Dist. restrs. and SS energy: 14.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2519.026340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.026340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.071975 (E_RNA) where: Base-Base interactions energy: -1785.067 where: short stacking energy: -733.078 Base-Backbone interact. energy: -1.864 local terms energy: -735.141120 where: bonds (distance) C4'-P energy: -126.523 bonds (distance) P-C4' energy: -140.113 flat angles C4'-P-C4' energy: -152.475 flat angles P-C4'-P energy: -103.740 tors. eta vs tors. theta energy: -212.290 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2424.494448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.494448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.494025 (E_RNA) where: Base-Base interactions energy: -1761.443 where: short stacking energy: -723.278 Base-Backbone interact. energy: -3.145 local terms energy: -661.906135 where: bonds (distance) C4'-P energy: -111.434 bonds (distance) P-C4' energy: -124.483 flat angles C4'-P-C4' energy: -138.314 flat angles P-C4'-P energy: -90.493 tors. eta vs tors. theta energy: -197.182 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2320.169462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.169462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.116322 (E_RNA) where: Base-Base interactions energy: -1647.081 where: short stacking energy: -674.693 Base-Backbone interact. energy: -0.563 local terms energy: -684.472707 where: bonds (distance) C4'-P energy: -109.681 bonds (distance) P-C4' energy: -123.967 flat angles C4'-P-C4' energy: -156.560 flat angles P-C4'-P energy: -95.596 tors. eta vs tors. theta energy: -198.668 Dist. restrs. and SS energy: 11.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -2217.991559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.991559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.345280 (E_RNA) where: Base-Base interactions energy: -1575.484 where: short stacking energy: -654.141 Base-Backbone interact. energy: 1.966 local terms energy: -656.827419 where: bonds (distance) C4'-P energy: -112.265 bonds (distance) P-C4' energy: -126.364 flat angles C4'-P-C4' energy: -131.110 flat angles P-C4'-P energy: -101.108 tors. eta vs tors. theta energy: -185.981 Dist. restrs. and SS energy: 12.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2247.845139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.845139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.421191 (E_RNA) where: Base-Base interactions energy: -1632.402 where: short stacking energy: -657.232 Base-Backbone interact. energy: -0.993 local terms energy: -622.026104 where: bonds (distance) C4'-P energy: -97.297 bonds (distance) P-C4' energy: -105.594 flat angles C4'-P-C4' energy: -142.957 flat angles P-C4'-P energy: -89.639 tors. eta vs tors. theta energy: -186.539 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -2175.263624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.263624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.164986 (E_RNA) where: Base-Base interactions energy: -1585.654 where: short stacking energy: -656.137 Base-Backbone interact. energy: -2.332 local terms energy: -593.179021 where: bonds (distance) C4'-P energy: -105.211 bonds (distance) P-C4' energy: -99.208 flat angles C4'-P-C4' energy: -120.880 flat angles P-C4'-P energy: -86.670 tors. eta vs tors. theta energy: -181.210 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -2016.819594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.819594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.036015 (E_RNA) where: Base-Base interactions energy: -1451.461 where: short stacking energy: -603.498 Base-Backbone interact. energy: -3.162 local terms energy: -576.413238 where: bonds (distance) C4'-P energy: -105.341 bonds (distance) P-C4' energy: -98.756 flat angles C4'-P-C4' energy: -132.947 flat angles P-C4'-P energy: -72.310 tors. eta vs tors. theta energy: -167.059 Dist. restrs. and SS energy: 14.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -2068.325691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.325691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.412788 (E_RNA) where: Base-Base interactions energy: -1501.015 where: short stacking energy: -617.780 Base-Backbone interact. energy: -4.323 local terms energy: -584.075387 where: bonds (distance) C4'-P energy: -87.234 bonds (distance) P-C4' energy: -74.934 flat angles C4'-P-C4' energy: -138.300 flat angles P-C4'-P energy: -99.186 tors. eta vs tors. theta energy: -184.422 Dist. restrs. and SS energy: 21.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -2016.707660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.707660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.946396 (E_RNA) where: Base-Base interactions energy: -1489.237 where: short stacking energy: -593.054 Base-Backbone interact. energy: -3.945 local terms energy: -527.764729 where: bonds (distance) C4'-P energy: -107.266 bonds (distance) P-C4' energy: -70.738 flat angles C4'-P-C4' energy: -115.608 flat angles P-C4'-P energy: -73.284 tors. eta vs tors. theta energy: -160.869 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: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1810.751277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.751277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.566153 (E_RNA) where: Base-Base interactions energy: -1290.385 where: short stacking energy: -508.985 Base-Backbone interact. energy: 0.285 local terms energy: -550.466920 where: bonds (distance) C4'-P energy: -94.242 bonds (distance) P-C4' energy: -105.152 flat angles C4'-P-C4' energy: -130.504 flat angles P-C4'-P energy: -84.122 tors. eta vs tors. theta energy: -136.446 Dist. restrs. and SS energy: 29.815 (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: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2536.143026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.143026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.584657 (E_RNA) where: Base-Base interactions energy: -1806.863 where: short stacking energy: -750.593 Base-Backbone interact. energy: 1.211 local terms energy: -734.933266 where: bonds (distance) C4'-P energy: -138.765 bonds (distance) P-C4' energy: -136.062 flat angles C4'-P-C4' energy: -153.679 flat angles P-C4'-P energy: -96.514 tors. eta vs tors. theta energy: -209.914 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: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2402.063887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.063887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.693769 (E_RNA) where: Base-Base interactions energy: -1714.967 where: short stacking energy: -717.066 Base-Backbone interact. energy: -2.505 local terms energy: -689.222269 where: bonds (distance) C4'-P energy: -122.890 bonds (distance) P-C4' energy: -119.424 flat angles C4'-P-C4' energy: -150.810 flat angles P-C4'-P energy: -104.583 tors. eta vs tors. theta energy: -191.515 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2316.850346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.850346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.820278 (E_RNA) where: Base-Base interactions energy: -1663.298 where: short stacking energy: -678.962 Base-Backbone interact. energy: -1.047 local terms energy: -666.474999 where: bonds (distance) C4'-P energy: -130.926 bonds (distance) P-C4' energy: -111.776 flat angles C4'-P-C4' energy: -147.535 flat angles P-C4'-P energy: -85.443 tors. eta vs tors. theta energy: -190.796 Dist. restrs. and SS energy: 13.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2310.889295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.889295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.478508 (E_RNA) where: Base-Base interactions energy: -1654.855 where: short stacking energy: -661.387 Base-Backbone interact. energy: 0.179 local terms energy: -659.802752 where: bonds (distance) C4'-P energy: -122.829 bonds (distance) P-C4' energy: -121.958 flat angles C4'-P-C4' energy: -133.056 flat angles P-C4'-P energy: -89.804 tors. eta vs tors. theta energy: -192.156 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: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2219.624977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.624977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.811539 (E_RNA) where: Base-Base interactions energy: -1600.470 where: short stacking energy: -662.651 Base-Backbone interact. energy: -4.150 local terms energy: -624.191721 where: bonds (distance) C4'-P energy: -95.948 bonds (distance) P-C4' energy: -126.050 flat angles C4'-P-C4' energy: -143.454 flat angles P-C4'-P energy: -78.287 tors. eta vs tors. theta energy: -180.452 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: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -2201.788323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.788323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.307281 (E_RNA) where: Base-Base interactions energy: -1579.402 where: short stacking energy: -652.670 Base-Backbone interact. energy: -3.331 local terms energy: -625.574287 where: bonds (distance) C4'-P energy: -100.263 bonds (distance) P-C4' energy: -106.726 flat angles C4'-P-C4' energy: -128.707 flat angles P-C4'-P energy: -100.228 tors. eta vs tors. theta energy: -189.651 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -2039.365327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.365327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.232003 (E_RNA) where: Base-Base interactions energy: -1468.512 where: short stacking energy: -579.395 Base-Backbone interact. energy: -0.265 local terms energy: -582.455436 where: bonds (distance) C4'-P energy: -124.151 bonds (distance) P-C4' energy: -108.937 flat angles C4'-P-C4' energy: -113.352 flat angles P-C4'-P energy: -80.442 tors. eta vs tors. theta energy: -155.573 Dist. restrs. and SS energy: 11.867 (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: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -2063.105437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.105437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.674801 (E_RNA) where: Base-Base interactions energy: -1514.010 where: short stacking energy: -610.890 Base-Backbone interact. energy: -0.303 local terms energy: -561.362263 where: bonds (distance) C4'-P energy: -93.236 bonds (distance) P-C4' energy: -80.526 flat angles C4'-P-C4' energy: -132.663 flat angles P-C4'-P energy: -90.367 tors. eta vs tors. theta energy: -164.570 Dist. restrs. and SS energy: 12.569 (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: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -2049.491694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.491694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.312841 (E_RNA) where: Base-Base interactions energy: -1483.277 where: short stacking energy: -630.320 Base-Backbone interact. energy: -1.960 local terms energy: -577.075986 where: bonds (distance) C4'-P energy: -102.420 bonds (distance) P-C4' energy: -103.979 flat angles C4'-P-C4' energy: -120.431 flat angles P-C4'-P energy: -80.206 tors. eta vs tors. theta energy: -170.040 Dist. restrs. and SS energy: 12.821 (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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1823.304131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.304131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.308085 (E_RNA) where: Base-Base interactions energy: -1325.658 where: short stacking energy: -535.297 Base-Backbone interact. energy: -0.668 local terms energy: -510.982119 where: bonds (distance) C4'-P energy: -78.724 bonds (distance) P-C4' energy: -108.715 flat angles C4'-P-C4' energy: -110.604 flat angles P-C4'-P energy: -63.662 tors. eta vs tors. theta energy: -149.277 Dist. restrs. and SS energy: 14.004 (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: 26 Temperature: 0.900000 Total energy: -2542.746725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.746725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.263333 (E_RNA) where: Base-Base interactions energy: -1812.213 where: short stacking energy: -749.046 Base-Backbone interact. energy: -1.784 local terms energy: -732.266971 where: bonds (distance) C4'-P energy: -133.733 bonds (distance) P-C4' energy: -147.059 flat angles C4'-P-C4' energy: -143.819 flat angles P-C4'-P energy: -102.179 tors. eta vs tors. theta energy: -205.477 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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2395.579949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.579949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.314043 (E_RNA) where: Base-Base interactions energy: -1721.375 where: short stacking energy: -701.567 Base-Backbone interact. energy: -3.147 local terms energy: -676.792720 where: bonds (distance) C4'-P energy: -122.912 bonds (distance) P-C4' energy: -114.544 flat angles C4'-P-C4' energy: -141.349 flat angles P-C4'-P energy: -101.003 tors. eta vs tors. theta energy: -196.985 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2376.619077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.619077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.006393 (E_RNA) where: Base-Base interactions energy: -1691.174 where: short stacking energy: -710.695 Base-Backbone interact. energy: -2.223 local terms energy: -687.609463 where: bonds (distance) C4'-P energy: -126.282 bonds (distance) P-C4' energy: -133.105 flat angles C4'-P-C4' energy: -140.179 flat angles P-C4'-P energy: -85.024 tors. eta vs tors. theta energy: -203.019 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: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2255.736518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.736518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.073726 (E_RNA) where: Base-Base interactions energy: -1600.214 where: short stacking energy: -664.068 Base-Backbone interact. energy: -5.301 local terms energy: -662.558108 where: bonds (distance) C4'-P energy: -108.528 bonds (distance) P-C4' energy: -133.935 flat angles C4'-P-C4' energy: -142.449 flat angles P-C4'-P energy: -92.736 tors. eta vs tors. theta energy: -184.910 Dist. restrs. and SS energy: 12.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2299.670788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.670788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.856344 (E_RNA) where: Base-Base interactions energy: -1643.170 where: short stacking energy: -677.730 Base-Backbone interact. energy: 0.150 local terms energy: -664.836603 where: bonds (distance) C4'-P energy: -125.308 bonds (distance) P-C4' energy: -125.067 flat angles C4'-P-C4' energy: -145.605 flat angles P-C4'-P energy: -86.316 tors. eta vs tors. theta energy: -182.541 Dist. restrs. and SS energy: 8.186 (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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -2173.402109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.402109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.816091 (E_RNA) where: Base-Base interactions energy: -1561.357 where: short stacking energy: -635.302 Base-Backbone interact. energy: -1.674 local terms energy: -620.784467 where: bonds (distance) C4'-P energy: -109.156 bonds (distance) P-C4' energy: -120.943 flat angles C4'-P-C4' energy: -147.603 flat angles P-C4'-P energy: -68.972 tors. eta vs tors. theta energy: -174.111 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: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -2083.241838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.241838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.570068 (E_RNA) where: Base-Base interactions energy: -1501.389 where: short stacking energy: -632.078 Base-Backbone interact. energy: -1.585 local terms energy: -593.595785 where: bonds (distance) C4'-P energy: -97.595 bonds (distance) P-C4' energy: -108.747 flat angles C4'-P-C4' energy: -124.310 flat angles P-C4'-P energy: -84.738 tors. eta vs tors. theta energy: -178.205 Dist. restrs. and SS energy: 13.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -2019.638532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.638532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.920958 (E_RNA) where: Base-Base interactions energy: -1464.437 where: short stacking energy: -612.457 Base-Backbone interact. energy: -1.888 local terms energy: -562.596276 where: bonds (distance) C4'-P energy: -103.660 bonds (distance) P-C4' energy: -104.137 flat angles C4'-P-C4' energy: -110.483 flat angles P-C4'-P energy: -79.676 tors. eta vs tors. theta energy: -164.640 Dist. restrs. and SS energy: 9.282 (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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1963.708267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.708267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.847569 (E_RNA) where: Base-Base interactions energy: -1414.385 where: short stacking energy: -568.439 Base-Backbone interact. energy: -2.820 local terms energy: -557.642159 where: bonds (distance) C4'-P energy: -90.179 bonds (distance) P-C4' energy: -106.301 flat angles C4'-P-C4' energy: -121.950 flat angles P-C4'-P energy: -71.068 tors. eta vs tors. theta energy: -168.144 Dist. restrs. and SS energy: 11.139 (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: 26 Temperature: 1.350000 Total energy: -1829.131728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.131728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.705254 (E_RNA) where: Base-Base interactions energy: -1330.633 where: short stacking energy: -544.722 Base-Backbone interact. energy: 5.679 local terms energy: -526.750962 where: bonds (distance) C4'-P energy: -97.649 bonds (distance) P-C4' energy: -92.337 flat angles C4'-P-C4' energy: -114.213 flat angles P-C4'-P energy: -70.380 tors. eta vs tors. theta energy: -152.173 Dist. restrs. and SS energy: 22.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2535.842139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.842139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.106252 (E_RNA) where: Base-Base interactions energy: -1818.738 where: short stacking energy: -720.105 Base-Backbone interact. energy: 0.888 local terms energy: -721.256077 where: bonds (distance) C4'-P energy: -122.525 bonds (distance) P-C4' energy: -144.727 flat angles C4'-P-C4' energy: -148.408 flat angles P-C4'-P energy: -103.000 tors. eta vs tors. theta energy: -202.596 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2414.220784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.220784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.279288 (E_RNA) where: Base-Base interactions energy: -1718.018 where: short stacking energy: -699.669 Base-Backbone interact. energy: -2.524 local terms energy: -697.736748 where: bonds (distance) C4'-P energy: -130.932 bonds (distance) P-C4' energy: -128.126 flat angles C4'-P-C4' energy: -144.508 flat angles P-C4'-P energy: -99.741 tors. eta vs tors. theta energy: -194.430 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2377.293027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.293027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.879268 (E_RNA) where: Base-Base interactions energy: -1690.243 where: short stacking energy: -688.835 Base-Backbone interact. energy: -1.802 local terms energy: -688.834205 where: bonds (distance) C4'-P energy: -119.114 bonds (distance) P-C4' energy: -128.516 flat angles C4'-P-C4' energy: -146.212 flat angles P-C4'-P energy: -99.313 tors. eta vs tors. theta energy: -195.679 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: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2269.417139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.417139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.595347 (E_RNA) where: Base-Base interactions energy: -1641.676 where: short stacking energy: -685.526 Base-Backbone interact. energy: -1.991 local terms energy: -632.928165 where: bonds (distance) C4'-P energy: -106.634 bonds (distance) P-C4' energy: -114.081 flat angles C4'-P-C4' energy: -138.653 flat angles P-C4'-P energy: -87.980 tors. eta vs tors. theta energy: -185.580 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: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2268.642116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.642116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.846553 (E_RNA) where: Base-Base interactions energy: -1639.801 where: short stacking energy: -659.560 Base-Backbone interact. energy: -1.893 local terms energy: -631.152146 where: bonds (distance) C4'-P energy: -119.720 bonds (distance) P-C4' energy: -104.904 flat angles C4'-P-C4' energy: -135.431 flat angles P-C4'-P energy: -88.084 tors. eta vs tors. theta energy: -183.013 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2136.838025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.838025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.123448 (E_RNA) where: Base-Base interactions energy: -1542.612 where: short stacking energy: -600.039 Base-Backbone interact. energy: -1.963 local terms energy: -606.548928 where: bonds (distance) C4'-P energy: -118.483 bonds (distance) P-C4' energy: -109.244 flat angles C4'-P-C4' energy: -128.127 flat angles P-C4'-P energy: -75.785 tors. eta vs tors. theta energy: -174.910 Dist. restrs. and SS energy: 14.285 (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: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -2079.304102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.304102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.373971 (E_RNA) where: Base-Base interactions energy: -1518.877 where: short stacking energy: -588.900 Base-Backbone interact. energy: -1.759 local terms energy: -572.737262 where: bonds (distance) C4'-P energy: -107.793 bonds (distance) P-C4' energy: -116.413 flat angles C4'-P-C4' energy: -116.793 flat angles P-C4'-P energy: -72.607 tors. eta vs tors. theta energy: -159.131 Dist. restrs. and SS energy: 14.070 (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: 27 Temperature: 1.250000 Total energy: -2051.911831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.911831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.868167 (E_RNA) where: Base-Base interactions energy: -1478.932 where: short stacking energy: -621.311 Base-Backbone interact. energy: 3.101 local terms energy: -584.037301 where: bonds (distance) C4'-P energy: -86.764 bonds (distance) P-C4' energy: -118.752 flat angles C4'-P-C4' energy: -120.658 flat angles P-C4'-P energy: -70.509 tors. eta vs tors. theta energy: -187.354 Dist. restrs. and SS energy: 7.956 (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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -2004.671833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.671833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.916262 (E_RNA) where: Base-Base interactions energy: -1427.704 where: short stacking energy: -574.047 Base-Backbone interact. energy: -1.901 local terms energy: -584.311409 where: bonds (distance) C4'-P energy: -93.123 bonds (distance) P-C4' energy: -113.479 flat angles C4'-P-C4' energy: -133.885 flat angles P-C4'-P energy: -83.415 tors. eta vs tors. theta energy: -160.410 Dist. restrs. and SS energy: 9.244 (S_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: -1843.132606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.132606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.455392 (E_RNA) where: Base-Base interactions energy: -1325.894 where: short stacking energy: -514.439 Base-Backbone interact. energy: 1.251 local terms energy: -542.812326 where: bonds (distance) C4'-P energy: -97.076 bonds (distance) P-C4' energy: -111.590 flat angles C4'-P-C4' energy: -111.383 flat angles P-C4'-P energy: -65.072 tors. eta vs tors. theta energy: -157.691 Dist. restrs. and SS energy: 24.323 (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: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2543.437736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.437736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.742667 (E_RNA) where: Base-Base interactions energy: -1809.518 where: short stacking energy: -748.690 Base-Backbone interact. energy: -3.894 local terms energy: -732.330318 where: bonds (distance) C4'-P energy: -130.775 bonds (distance) P-C4' energy: -129.604 flat angles C4'-P-C4' energy: -146.382 flat angles P-C4'-P energy: -106.299 tors. eta vs tors. theta energy: -219.270 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: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2436.632298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.632298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.579555 (E_RNA) where: Base-Base interactions energy: -1745.214 where: short stacking energy: -739.255 Base-Backbone interact. energy: -3.147 local terms energy: -691.218294 where: bonds (distance) C4'-P energy: -129.239 bonds (distance) P-C4' energy: -126.132 flat angles C4'-P-C4' energy: -145.569 flat angles P-C4'-P energy: -86.100 tors. eta vs tors. theta energy: -204.179 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2382.632966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.632966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.062078 (E_RNA) where: Base-Base interactions energy: -1701.741 where: short stacking energy: -708.813 Base-Backbone interact. energy: -2.007 local terms energy: -682.313855 where: bonds (distance) C4'-P energy: -130.731 bonds (distance) P-C4' energy: -130.906 flat angles C4'-P-C4' energy: -142.279 flat angles P-C4'-P energy: -86.832 tors. eta vs tors. theta energy: -191.565 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: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2280.399804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.399804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.923140 (E_RNA) where: Base-Base interactions energy: -1631.391 where: short stacking energy: -666.088 Base-Backbone interact. energy: -0.902 local terms energy: -654.629768 where: bonds (distance) C4'-P energy: -113.780 bonds (distance) P-C4' energy: -120.331 flat angles C4'-P-C4' energy: -142.755 flat angles P-C4'-P energy: -92.899 tors. eta vs tors. theta energy: -184.865 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -2327.352765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.352765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.182532 (E_RNA) where: Base-Base interactions energy: -1659.702 where: short stacking energy: -686.139 Base-Backbone interact. energy: -2.559 local terms energy: -670.922053 where: bonds (distance) C4'-P energy: -121.589 bonds (distance) P-C4' energy: -118.392 flat angles C4'-P-C4' energy: -153.213 flat angles P-C4'-P energy: -81.975 tors. eta vs tors. theta energy: -195.754 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: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -2136.157389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.157389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.836808 (E_RNA) where: Base-Base interactions energy: -1522.523 where: short stacking energy: -620.747 Base-Backbone interact. energy: -1.978 local terms energy: -623.335853 where: bonds (distance) C4'-P energy: -106.856 bonds (distance) P-C4' energy: -111.028 flat angles C4'-P-C4' energy: -141.330 flat angles P-C4'-P energy: -89.269 tors. eta vs tors. theta energy: -174.852 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: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -2102.230260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.230260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.848053 (E_RNA) where: Base-Base interactions energy: -1501.523 where: short stacking energy: -609.513 Base-Backbone interact. energy: -2.143 local terms energy: -609.182987 where: bonds (distance) C4'-P energy: -101.002 bonds (distance) P-C4' energy: -128.805 flat angles C4'-P-C4' energy: -136.909 flat angles P-C4'-P energy: -67.372 tors. eta vs tors. theta energy: -175.096 Dist. restrs. and SS energy: 10.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -2055.417671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.417671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.255274 (E_RNA) where: Base-Base interactions energy: -1483.689 where: short stacking energy: -597.725 Base-Backbone interact. energy: -1.428 local terms energy: -581.138659 where: bonds (distance) C4'-P energy: -97.481 bonds (distance) P-C4' energy: -115.597 flat angles C4'-P-C4' energy: -121.908 flat angles P-C4'-P energy: -74.764 tors. eta vs tors. theta energy: -171.389 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: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -2019.262759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.262759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.465388 (E_RNA) where: Base-Base interactions energy: -1465.256 where: short stacking energy: -591.331 Base-Backbone interact. energy: -0.174 local terms energy: -563.034569 where: bonds (distance) C4'-P energy: -100.498 bonds (distance) P-C4' energy: -102.904 flat angles C4'-P-C4' energy: -128.752 flat angles P-C4'-P energy: -52.325 tors. eta vs tors. theta energy: -178.555 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: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1853.498388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.498388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.188088 (E_RNA) where: Base-Base interactions energy: -1327.046 where: short stacking energy: -540.699 Base-Backbone interact. energy: -2.347 local terms energy: -549.795127 where: bonds (distance) C4'-P energy: -110.926 bonds (distance) P-C4' energy: -99.843 flat angles C4'-P-C4' energy: -111.600 flat angles P-C4'-P energy: -81.644 tors. eta vs tors. theta energy: -145.783 Dist. restrs. and SS energy: 25.690 (S_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: 29 Temperature: 0.900000 Total energy: -2544.234908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.234908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.193705 (E_RNA) where: Base-Base interactions energy: -1827.578 where: short stacking energy: -746.199 Base-Backbone interact. energy: -0.993 local terms energy: -717.623083 where: bonds (distance) C4'-P energy: -120.530 bonds (distance) P-C4' energy: -127.644 flat angles C4'-P-C4' energy: -156.824 flat angles P-C4'-P energy: -106.693 tors. eta vs tors. theta energy: -205.932 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2463.479309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.479309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.867600 (E_RNA) where: Base-Base interactions energy: -1754.383 where: short stacking energy: -733.218 Base-Backbone interact. energy: -0.096 local terms energy: -712.387914 where: bonds (distance) C4'-P energy: -126.695 bonds (distance) P-C4' energy: -136.391 flat angles C4'-P-C4' energy: -150.072 flat angles P-C4'-P energy: -94.532 tors. eta vs tors. theta energy: -204.698 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2399.298752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.298752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.138011 (E_RNA) where: Base-Base interactions energy: -1725.484 where: short stacking energy: -727.822 Base-Backbone interact. energy: 0.721 local terms energy: -678.374295 where: bonds (distance) C4'-P energy: -116.060 bonds (distance) P-C4' energy: -113.150 flat angles C4'-P-C4' energy: -147.834 flat angles P-C4'-P energy: -93.581 tors. eta vs tors. theta energy: -207.749 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: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2338.323992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.323992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.998220 (E_RNA) where: Base-Base interactions energy: -1669.353 where: short stacking energy: -662.248 Base-Backbone interact. energy: -0.836 local terms energy: -677.809285 where: bonds (distance) C4'-P energy: -107.062 bonds (distance) P-C4' energy: -129.048 flat angles C4'-P-C4' energy: -153.133 flat angles P-C4'-P energy: -97.565 tors. eta vs tors. theta energy: -191.001 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: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2290.570061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.570061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.836156 (E_RNA) where: Base-Base interactions energy: -1634.412 where: short stacking energy: -688.442 Base-Backbone interact. energy: -2.502 local terms energy: -658.921271 where: bonds (distance) C4'-P energy: -110.137 bonds (distance) P-C4' energy: -100.868 flat angles C4'-P-C4' energy: -148.365 flat angles P-C4'-P energy: -93.043 tors. eta vs tors. theta energy: -206.508 Dist. restrs. and SS energy: 5.266 (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: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -2161.509209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.509209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.326893 (E_RNA) where: Base-Base interactions energy: -1564.543 where: short stacking energy: -628.064 Base-Backbone interact. energy: 0.550 local terms energy: -605.334131 where: bonds (distance) C4'-P energy: -92.846 bonds (distance) P-C4' energy: -116.794 flat angles C4'-P-C4' energy: -131.560 flat angles P-C4'-P energy: -88.523 tors. eta vs tors. theta energy: -175.611 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -2128.130237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.130237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.067987 (E_RNA) where: Base-Base interactions energy: -1510.781 where: short stacking energy: -641.878 Base-Backbone interact. energy: 1.062 local terms energy: -630.349016 where: bonds (distance) C4'-P energy: -112.683 bonds (distance) P-C4' energy: -117.633 flat angles C4'-P-C4' energy: -128.442 flat angles P-C4'-P energy: -83.483 tors. eta vs tors. theta energy: -188.108 Dist. restrs. and SS energy: 11.938 (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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -2126.276157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.276157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.647765 (E_RNA) where: Base-Base interactions energy: -1547.713 where: short stacking energy: -644.504 Base-Backbone interact. energy: -1.050 local terms energy: -584.884838 where: bonds (distance) C4'-P energy: -87.753 bonds (distance) P-C4' energy: -112.365 flat angles C4'-P-C4' energy: -124.671 flat angles P-C4'-P energy: -91.000 tors. eta vs tors. theta energy: -169.097 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -2016.675873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.675873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.475453 (E_RNA) where: Base-Base interactions energy: -1466.745 where: short stacking energy: -610.030 Base-Backbone interact. energy: 1.004 local terms energy: -564.734231 where: bonds (distance) C4'-P energy: -98.722 bonds (distance) P-C4' energy: -110.768 flat angles C4'-P-C4' energy: -118.801 flat angles P-C4'-P energy: -67.443 tors. eta vs tors. theta energy: -169.000 Dist. restrs. and SS energy: 13.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1917.829486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.829486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.456634 (E_RNA) where: Base-Base interactions energy: -1399.025 where: short stacking energy: -556.146 Base-Backbone interact. energy: -2.339 local terms energy: -528.092217 where: bonds (distance) C4'-P energy: -98.718 bonds (distance) P-C4' energy: -107.466 flat angles C4'-P-C4' energy: -110.161 flat angles P-C4'-P energy: -60.927 tors. eta vs tors. theta energy: -150.820 Dist. restrs. and SS energy: 11.627 (S_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: 30 Temperature: 0.900000 Total energy: -2558.820754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.820754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.230142 (E_RNA) where: Base-Base interactions energy: -1834.580 where: short stacking energy: -735.186 Base-Backbone interact. energy: 1.070 local terms energy: -727.719533 where: bonds (distance) C4'-P energy: -134.398 bonds (distance) P-C4' energy: -127.407 flat angles C4'-P-C4' energy: -141.382 flat angles P-C4'-P energy: -108.232 tors. eta vs tors. theta energy: -216.301 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: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2446.983667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.983667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.909080 (E_RNA) where: Base-Base interactions energy: -1752.823 where: short stacking energy: -719.650 Base-Backbone interact. energy: -1.728 local terms energy: -695.357702 where: bonds (distance) C4'-P energy: -128.838 bonds (distance) P-C4' energy: -110.562 flat angles C4'-P-C4' energy: -147.988 flat angles P-C4'-P energy: -100.973 tors. eta vs tors. theta energy: -206.997 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2383.438648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.438648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.747838 (E_RNA) where: Base-Base interactions energy: -1711.580 where: short stacking energy: -719.586 Base-Backbone interact. energy: 1.134 local terms energy: -678.301323 where: bonds (distance) C4'-P energy: -116.421 bonds (distance) P-C4' energy: -126.319 flat angles C4'-P-C4' energy: -137.833 flat angles P-C4'-P energy: -88.376 tors. eta vs tors. theta energy: -209.353 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2337.261655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.261655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.665413 (E_RNA) where: Base-Base interactions energy: -1667.447 where: short stacking energy: -692.695 Base-Backbone interact. energy: -1.409 local terms energy: -674.809106 where: bonds (distance) C4'-P energy: -137.876 bonds (distance) P-C4' energy: -115.579 flat angles C4'-P-C4' energy: -137.953 flat angles P-C4'-P energy: -95.073 tors. eta vs tors. theta energy: -188.328 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: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2313.389850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.389850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.385775 (E_RNA) where: Base-Base interactions energy: -1649.542 where: short stacking energy: -690.247 Base-Backbone interact. energy: -2.098 local terms energy: -667.746204 where: bonds (distance) C4'-P energy: -110.734 bonds (distance) P-C4' energy: -121.396 flat angles C4'-P-C4' energy: -137.744 flat angles P-C4'-P energy: -85.645 tors. eta vs tors. theta energy: -212.227 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -2234.948143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.948143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.081537 (E_RNA) where: Base-Base interactions energy: -1623.365 where: short stacking energy: -669.785 Base-Backbone interact. energy: -0.416 local terms energy: -614.300948 where: bonds (distance) C4'-P energy: -112.770 bonds (distance) P-C4' energy: -104.171 flat angles C4'-P-C4' energy: -128.053 flat angles P-C4'-P energy: -87.413 tors. eta vs tors. theta energy: -181.894 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: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -2204.989330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.989330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.964569 (E_RNA) where: Base-Base interactions energy: -1581.691 where: short stacking energy: -650.253 Base-Backbone interact. energy: -2.345 local terms energy: -625.928386 where: bonds (distance) C4'-P energy: -102.801 bonds (distance) P-C4' energy: -114.649 flat angles C4'-P-C4' energy: -138.279 flat angles P-C4'-P energy: -82.041 tors. eta vs tors. theta energy: -188.158 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: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -2103.891484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.891484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.860367 (E_RNA) where: Base-Base interactions energy: -1526.512 where: short stacking energy: -644.385 Base-Backbone interact. energy: -2.730 local terms energy: -585.618585 where: bonds (distance) C4'-P energy: -103.614 bonds (distance) P-C4' energy: -108.766 flat angles C4'-P-C4' energy: -131.196 flat angles P-C4'-P energy: -55.797 tors. eta vs tors. theta energy: -186.246 Dist. restrs. and SS energy: 10.969 (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: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -2064.120305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.120305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.218022 (E_RNA) where: Base-Base interactions energy: -1484.489 where: short stacking energy: -594.318 Base-Backbone interact. energy: -1.035 local terms energy: -586.694239 where: bonds (distance) C4'-P energy: -93.228 bonds (distance) P-C4' energy: -118.810 flat angles C4'-P-C4' energy: -130.385 flat angles P-C4'-P energy: -81.414 tors. eta vs tors. theta energy: -162.857 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1873.052834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.052834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.524373 (E_RNA) where: Base-Base interactions energy: -1355.977 where: short stacking energy: -529.256 Base-Backbone interact. energy: 0.783 local terms energy: -530.330695 where: bonds (distance) C4'-P energy: -101.174 bonds (distance) P-C4' energy: -97.491 flat angles C4'-P-C4' energy: -108.214 flat angles P-C4'-P energy: -82.793 tors. eta vs tors. theta energy: -140.659 Dist. restrs. and SS energy: 12.472 (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: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2534.021364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.021364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.086374 (E_RNA) where: Base-Base interactions energy: -1792.711 where: short stacking energy: -728.718 Base-Backbone interact. energy: -0.014 local terms energy: -743.361243 where: bonds (distance) C4'-P energy: -129.178 bonds (distance) P-C4' energy: -128.467 flat angles C4'-P-C4' energy: -154.521 flat angles P-C4'-P energy: -109.938 tors. eta vs tors. theta energy: -221.257 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2462.717627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.717627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.479363 (E_RNA) where: Base-Base interactions energy: -1748.604 where: short stacking energy: -726.474 Base-Backbone interact. energy: -0.225 local terms energy: -718.649905 where: bonds (distance) C4'-P energy: -131.159 bonds (distance) P-C4' energy: -119.929 flat angles C4'-P-C4' energy: -145.172 flat angles P-C4'-P energy: -109.563 tors. eta vs tors. theta energy: -212.827 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: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2430.184713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.184713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.892273 (E_RNA) where: Base-Base interactions energy: -1736.659 where: short stacking energy: -717.245 Base-Backbone interact. energy: -0.833 local terms energy: -695.400467 where: bonds (distance) C4'-P energy: -117.380 bonds (distance) P-C4' energy: -119.303 flat angles C4'-P-C4' energy: -145.358 flat angles P-C4'-P energy: -101.540 tors. eta vs tors. theta energy: -211.820 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2400.821181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.821181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.996071 (E_RNA) where: Base-Base interactions energy: -1692.545 where: short stacking energy: -707.485 Base-Backbone interact. energy: -2.816 local terms energy: -710.634662 where: bonds (distance) C4'-P energy: -123.033 bonds (distance) P-C4' energy: -131.555 flat angles C4'-P-C4' energy: -151.334 flat angles P-C4'-P energy: -98.361 tors. eta vs tors. theta energy: -206.353 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -2212.174218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.174218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.826687 (E_RNA) where: Base-Base interactions energy: -1604.229 where: short stacking energy: -647.773 Base-Backbone interact. energy: -2.054 local terms energy: -613.543669 where: bonds (distance) C4'-P energy: -101.128 bonds (distance) P-C4' energy: -127.684 flat angles C4'-P-C4' energy: -130.447 flat angles P-C4'-P energy: -77.966 tors. eta vs tors. theta energy: -176.318 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -2197.275035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.275035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.232201 (E_RNA) where: Base-Base interactions energy: -1565.304 where: short stacking energy: -651.913 Base-Backbone interact. energy: -0.753 local terms energy: -639.175059 where: bonds (distance) C4'-P energy: -104.467 bonds (distance) P-C4' energy: -118.147 flat angles C4'-P-C4' energy: -125.143 flat angles P-C4'-P energy: -90.638 tors. eta vs tors. theta energy: -200.781 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -2152.253912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.253912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.328467 (E_RNA) where: Base-Base interactions energy: -1577.436 where: short stacking energy: -659.599 Base-Backbone interact. energy: -0.826 local terms energy: -580.066634 where: bonds (distance) C4'-P energy: -104.973 bonds (distance) P-C4' energy: -89.841 flat angles C4'-P-C4' energy: -125.993 flat angles P-C4'-P energy: -71.277 tors. eta vs tors. theta energy: -187.981 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -2092.278258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.278258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.488026 (E_RNA) where: Base-Base interactions energy: -1491.425 where: short stacking energy: -609.633 Base-Backbone interact. energy: -1.655 local terms energy: -605.408077 where: bonds (distance) C4'-P energy: -108.522 bonds (distance) P-C4' energy: -115.894 flat angles C4'-P-C4' energy: -115.680 flat angles P-C4'-P energy: -92.486 tors. eta vs tors. theta energy: -172.826 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -2016.759381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.759381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.644043 (E_RNA) where: Base-Base interactions energy: -1448.843 where: short stacking energy: -594.233 Base-Backbone interact. energy: -2.579 local terms energy: -579.222440 where: bonds (distance) C4'-P energy: -107.781 bonds (distance) P-C4' energy: -91.603 flat angles C4'-P-C4' energy: -121.324 flat angles P-C4'-P energy: -82.387 tors. eta vs tors. theta energy: -176.127 Dist. restrs. and SS energy: 13.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1912.331305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.331305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.177455 (E_RNA) where: Base-Base interactions energy: -1418.687 where: short stacking energy: -552.272 Base-Backbone interact. energy: 1.330 local terms energy: -505.820160 where: bonds (distance) C4'-P energy: -76.884 bonds (distance) P-C4' energy: -95.021 flat angles C4'-P-C4' energy: -124.583 flat angles P-C4'-P energy: -77.317 tors. eta vs tors. theta energy: -132.015 Dist. restrs. and SS energy: 10.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2539.492390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.492390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.829396 (E_RNA) where: Base-Base interactions energy: -1812.570 where: short stacking energy: -740.665 Base-Backbone interact. energy: -2.338 local terms energy: -727.920982 where: bonds (distance) C4'-P energy: -138.797 bonds (distance) P-C4' energy: -134.898 flat angles C4'-P-C4' energy: -144.946 flat angles P-C4'-P energy: -94.505 tors. eta vs tors. theta energy: -214.776 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2463.986931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.986931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.989005 (E_RNA) where: Base-Base interactions energy: -1760.812 where: short stacking energy: -728.503 Base-Backbone interact. energy: -1.207 local terms energy: -708.970686 where: bonds (distance) C4'-P energy: -106.464 bonds (distance) P-C4' energy: -131.536 flat angles C4'-P-C4' energy: -152.123 flat angles P-C4'-P energy: -105.072 tors. eta vs tors. theta energy: -213.775 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2415.401238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.401238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.283488 (E_RNA) where: Base-Base interactions energy: -1717.607 where: short stacking energy: -718.890 Base-Backbone interact. energy: -1.774 local terms energy: -699.903116 where: bonds (distance) C4'-P energy: -131.337 bonds (distance) P-C4' energy: -128.146 flat angles C4'-P-C4' energy: -138.837 flat angles P-C4'-P energy: -95.972 tors. eta vs tors. theta energy: -205.611 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: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2366.383309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.383309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.960507 (E_RNA) where: Base-Base interactions energy: -1680.860 where: short stacking energy: -737.067 Base-Backbone interact. energy: 0.165 local terms energy: -692.265627 where: bonds (distance) C4'-P energy: -117.115 bonds (distance) P-C4' energy: -123.777 flat angles C4'-P-C4' energy: -150.702 flat angles P-C4'-P energy: -104.521 tors. eta vs tors. theta energy: -196.151 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2218.695741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.695741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.272197 (E_RNA) where: Base-Base interactions energy: -1578.318 where: short stacking energy: -656.162 Base-Backbone interact. energy: -3.344 local terms energy: -644.610120 where: bonds (distance) C4'-P energy: -106.365 bonds (distance) P-C4' energy: -131.227 flat angles C4'-P-C4' energy: -132.586 flat angles P-C4'-P energy: -87.910 tors. eta vs tors. theta energy: -186.522 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -2258.623996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.623996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.637074 (E_RNA) where: Base-Base interactions energy: -1634.572 where: short stacking energy: -642.022 Base-Backbone interact. energy: -1.586 local terms energy: -628.478609 where: bonds (distance) C4'-P energy: -113.759 bonds (distance) P-C4' energy: -104.913 flat angles C4'-P-C4' energy: -139.097 flat angles P-C4'-P energy: -92.283 tors. eta vs tors. theta energy: -178.427 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -2173.072132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.072132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.524101 (E_RNA) where: Base-Base interactions energy: -1581.803 where: short stacking energy: -652.018 Base-Backbone interact. energy: 0.969 local terms energy: -604.690056 where: bonds (distance) C4'-P energy: -93.465 bonds (distance) P-C4' energy: -105.778 flat angles C4'-P-C4' energy: -128.503 flat angles P-C4'-P energy: -82.823 tors. eta vs tors. theta energy: -194.121 Dist. restrs. and SS energy: 12.452 (S_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: 32 Temperature: 1.250000 Total energy: -2084.566647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.566647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.284908 (E_RNA) where: Base-Base interactions energy: -1496.593 where: short stacking energy: -599.045 Base-Backbone interact. energy: -1.798 local terms energy: -589.894090 where: bonds (distance) C4'-P energy: -107.867 bonds (distance) P-C4' energy: -105.068 flat angles C4'-P-C4' energy: -126.984 flat angles P-C4'-P energy: -77.602 tors. eta vs tors. theta energy: -172.374 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: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1946.920426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.920426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.059229 (E_RNA) where: Base-Base interactions energy: -1386.893 where: short stacking energy: -554.588 Base-Backbone interact. energy: 0.354 local terms energy: -579.520513 where: bonds (distance) C4'-P energy: -97.450 bonds (distance) P-C4' energy: -98.680 flat angles C4'-P-C4' energy: -119.839 flat angles P-C4'-P energy: -88.628 tors. eta vs tors. theta energy: -174.923 Dist. restrs. and SS energy: 19.139 (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: 32 Temperature: 1.350000 Total energy: -1933.212180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.212180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.917182 (E_RNA) where: Base-Base interactions energy: -1427.971 where: short stacking energy: -582.799 Base-Backbone interact. energy: -0.810 local terms energy: -512.136121 where: bonds (distance) C4'-P energy: -102.518 bonds (distance) P-C4' energy: -86.747 flat angles C4'-P-C4' energy: -113.054 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -147.822 Dist. restrs. and SS energy: 7.705 (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: 33 Temperature: 0.900000 Total energy: -2540.271139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.271139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.294098 (E_RNA) where: Base-Base interactions energy: -1802.823 where: short stacking energy: -756.935 Base-Backbone interact. energy: -3.821 local terms energy: -736.650128 where: bonds (distance) C4'-P energy: -125.747 bonds (distance) P-C4' energy: -130.574 flat angles C4'-P-C4' energy: -155.572 flat angles P-C4'-P energy: -108.906 tors. eta vs tors. theta energy: -215.851 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2450.710225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.710225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.346023 (E_RNA) where: Base-Base interactions energy: -1741.745 where: short stacking energy: -722.720 Base-Backbone interact. energy: -9.764 local terms energy: -705.836967 where: bonds (distance) C4'-P energy: -111.515 bonds (distance) P-C4' energy: -141.104 flat angles C4'-P-C4' energy: -139.912 flat angles P-C4'-P energy: -99.257 tors. eta vs tors. theta energy: -214.049 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2441.668589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.668589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.044672 (E_RNA) where: Base-Base interactions energy: -1736.815 where: short stacking energy: -724.940 Base-Backbone interact. energy: -2.787 local terms energy: -705.442727 where: bonds (distance) C4'-P energy: -139.056 bonds (distance) P-C4' energy: -131.816 flat angles C4'-P-C4' energy: -142.621 flat angles P-C4'-P energy: -86.561 tors. eta vs tors. theta energy: -205.388 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2340.820489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.820489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.724005 (E_RNA) where: Base-Base interactions energy: -1699.923 where: short stacking energy: -699.709 Base-Backbone interact. energy: -2.960 local terms energy: -644.841192 where: bonds (distance) C4'-P energy: -118.748 bonds (distance) P-C4' energy: -111.493 flat angles C4'-P-C4' energy: -131.180 flat angles P-C4'-P energy: -84.434 tors. eta vs tors. theta energy: -198.985 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2187.295115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.295115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.133885 (E_RNA) where: Base-Base interactions energy: -1555.755 where: short stacking energy: -649.637 Base-Backbone interact. energy: 1.720 local terms energy: -639.098144 where: bonds (distance) C4'-P energy: -106.467 bonds (distance) P-C4' energy: -138.196 flat angles C4'-P-C4' energy: -125.553 flat angles P-C4'-P energy: -80.582 tors. eta vs tors. theta energy: -188.300 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -2274.214032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.214032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.260524 (E_RNA) where: Base-Base interactions energy: -1647.427 where: short stacking energy: -657.357 Base-Backbone interact. energy: 0.562 local terms energy: -635.396163 where: bonds (distance) C4'-P energy: -114.924 bonds (distance) P-C4' energy: -112.387 flat angles C4'-P-C4' energy: -134.551 flat angles P-C4'-P energy: -75.387 tors. eta vs tors. theta energy: -198.147 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -2177.366030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.366030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.355769 (E_RNA) where: Base-Base interactions energy: -1573.350 where: short stacking energy: -640.535 Base-Backbone interact. energy: -1.950 local terms energy: -607.055752 where: bonds (distance) C4'-P energy: -97.023 bonds (distance) P-C4' energy: -110.324 flat angles C4'-P-C4' energy: -133.733 flat angles P-C4'-P energy: -82.092 tors. eta vs tors. theta energy: -183.885 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -2088.410780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.410780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.518515 (E_RNA) where: Base-Base interactions energy: -1518.767 where: short stacking energy: -615.733 Base-Backbone interact. energy: 0.586 local terms energy: -575.337267 where: bonds (distance) C4'-P energy: -100.546 bonds (distance) P-C4' energy: -112.425 flat angles C4'-P-C4' energy: -126.741 flat angles P-C4'-P energy: -70.963 tors. eta vs tors. theta energy: -164.662 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: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -2003.609861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.609861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.155169 (E_RNA) where: Base-Base interactions energy: -1446.957 where: short stacking energy: -618.615 Base-Backbone interact. energy: 0.681 local terms energy: -571.878985 where: bonds (distance) C4'-P energy: -105.673 bonds (distance) P-C4' energy: -118.114 flat angles C4'-P-C4' energy: -95.806 flat angles P-C4'-P energy: -76.037 tors. eta vs tors. theta energy: -176.250 Dist. restrs. and SS energy: 14.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1936.214490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.214490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.180337 (E_RNA) where: Base-Base interactions energy: -1393.476 where: short stacking energy: -555.139 Base-Backbone interact. energy: 0.239 local terms energy: -550.942835 where: bonds (distance) C4'-P energy: -90.457 bonds (distance) P-C4' energy: -100.907 flat angles C4'-P-C4' energy: -118.942 flat angles P-C4'-P energy: -81.220 tors. eta vs tors. theta energy: -159.416 Dist. restrs. and SS energy: 7.966 (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: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2543.683890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.683890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.480001 (E_RNA) where: Base-Base interactions energy: -1813.974 where: short stacking energy: -751.195 Base-Backbone interact. energy: -1.485 local terms energy: -731.020736 where: bonds (distance) C4'-P energy: -138.626 bonds (distance) P-C4' energy: -138.417 flat angles C4'-P-C4' energy: -152.352 flat angles P-C4'-P energy: -93.041 tors. eta vs tors. theta energy: -208.584 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: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2462.424379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.424379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.717820 (E_RNA) where: Base-Base interactions energy: -1738.277 where: short stacking energy: -719.982 Base-Backbone interact. energy: -3.612 local terms energy: -725.828061 where: bonds (distance) C4'-P energy: -132.607 bonds (distance) P-C4' energy: -127.458 flat angles C4'-P-C4' energy: -147.913 flat angles P-C4'-P energy: -102.223 tors. eta vs tors. theta energy: -215.627 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2446.679095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.679095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.472267 (E_RNA) where: Base-Base interactions energy: -1759.229 where: short stacking energy: -755.935 Base-Backbone interact. energy: 0.749 local terms energy: -690.991594 where: bonds (distance) C4'-P energy: -113.834 bonds (distance) P-C4' energy: -130.059 flat angles C4'-P-C4' energy: -147.273 flat angles P-C4'-P energy: -94.403 tors. eta vs tors. theta energy: -205.424 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2343.617876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.617876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.829564 (E_RNA) where: Base-Base interactions energy: -1690.439 where: short stacking energy: -701.356 Base-Backbone interact. energy: -1.387 local terms energy: -655.003893 where: bonds (distance) C4'-P energy: -109.513 bonds (distance) P-C4' energy: -109.369 flat angles C4'-P-C4' energy: -149.191 flat angles P-C4'-P energy: -89.669 tors. eta vs tors. theta energy: -197.262 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -2292.596867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.596867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.069852 (E_RNA) where: Base-Base interactions energy: -1671.386 where: short stacking energy: -702.258 Base-Backbone interact. energy: -3.882 local terms energy: -621.801135 where: bonds (distance) C4'-P energy: -103.242 bonds (distance) P-C4' energy: -116.925 flat angles C4'-P-C4' energy: -122.731 flat angles P-C4'-P energy: -73.397 tors. eta vs tors. theta energy: -205.506 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -2174.718173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.718173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.037301 (E_RNA) where: Base-Base interactions energy: -1532.836 where: short stacking energy: -637.814 Base-Backbone interact. energy: -1.093 local terms energy: -650.108344 where: bonds (distance) C4'-P energy: -123.604 bonds (distance) P-C4' energy: -122.270 flat angles C4'-P-C4' energy: -139.734 flat angles P-C4'-P energy: -82.329 tors. eta vs tors. theta energy: -182.171 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -2199.870165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.870165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.228074 (E_RNA) where: Base-Base interactions energy: -1573.441 where: short stacking energy: -660.877 Base-Backbone interact. energy: -2.469 local terms energy: -627.317996 where: bonds (distance) C4'-P energy: -118.434 bonds (distance) P-C4' energy: -114.356 flat angles C4'-P-C4' energy: -132.938 flat angles P-C4'-P energy: -66.597 tors. eta vs tors. theta energy: -194.992 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -2066.545546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.545546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.163505 (E_RNA) where: Base-Base interactions energy: -1514.070 where: short stacking energy: -610.151 Base-Backbone interact. energy: 2.350 local terms energy: -562.444268 where: bonds (distance) C4'-P energy: -88.182 bonds (distance) P-C4' energy: -110.775 flat angles C4'-P-C4' energy: -130.979 flat angles P-C4'-P energy: -71.617 tors. eta vs tors. theta energy: -160.891 Dist. restrs. and SS energy: 7.618 (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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -2020.599146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.599146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.868578 (E_RNA) where: Base-Base interactions energy: -1455.324 where: short stacking energy: -611.279 Base-Backbone interact. energy: -2.376 local terms energy: -579.169294 where: bonds (distance) C4'-P energy: -93.592 bonds (distance) P-C4' energy: -110.793 flat angles C4'-P-C4' energy: -132.376 flat angles P-C4'-P energy: -67.836 tors. eta vs tors. theta energy: -174.571 Dist. restrs. and SS energy: 16.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1901.529779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.529779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.579357 (E_RNA) where: Base-Base interactions energy: -1394.468 where: short stacking energy: -561.705 Base-Backbone interact. energy: 3.897 local terms energy: -526.008898 where: bonds (distance) C4'-P energy: -94.568 bonds (distance) P-C4' energy: -106.839 flat angles C4'-P-C4' energy: -113.123 flat angles P-C4'-P energy: -57.823 tors. eta vs tors. theta energy: -153.656 Dist. restrs. and SS energy: 15.050 (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: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2523.025145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.025145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.445844 (E_RNA) where: Base-Base interactions energy: -1811.936 where: short stacking energy: -764.769 Base-Backbone interact. energy: -2.797 local terms energy: -712.712475 where: bonds (distance) C4'-P energy: -125.999 bonds (distance) P-C4' energy: -117.520 flat angles C4'-P-C4' energy: -157.194 flat angles P-C4'-P energy: -95.949 tors. eta vs tors. theta energy: -216.050 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: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2465.275979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.275979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.224589 (E_RNA) where: Base-Base interactions energy: -1752.650 where: short stacking energy: -724.836 Base-Backbone interact. energy: -2.387 local terms energy: -715.187298 where: bonds (distance) C4'-P energy: -133.275 bonds (distance) P-C4' energy: -126.345 flat angles C4'-P-C4' energy: -148.288 flat angles P-C4'-P energy: -102.265 tors. eta vs tors. theta energy: -205.014 Dist. restrs. and SS energy: 4.949 (S_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: 35 Temperature: 1.000000 Total energy: -2440.592748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.592748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.561275 (E_RNA) where: Base-Base interactions energy: -1736.447 where: short stacking energy: -747.196 Base-Backbone interact. energy: -2.359 local terms energy: -703.754582 where: bonds (distance) C4'-P energy: -122.704 bonds (distance) P-C4' energy: -130.002 flat angles C4'-P-C4' energy: -156.461 flat angles P-C4'-P energy: -88.380 tors. eta vs tors. theta energy: -206.208 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2378.974612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.974612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.398845 (E_RNA) where: Base-Base interactions energy: -1686.966 where: short stacking energy: -685.124 Base-Backbone interact. energy: -1.628 local terms energy: -693.804610 where: bonds (distance) C4'-P energy: -122.471 bonds (distance) P-C4' energy: -128.748 flat angles C4'-P-C4' energy: -142.635 flat angles P-C4'-P energy: -95.818 tors. eta vs tors. theta energy: -204.133 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: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -2278.408380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.408380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.881936 (E_RNA) where: Base-Base interactions energy: -1617.255 where: short stacking energy: -663.044 Base-Backbone interact. energy: -1.666 local terms energy: -663.960483 where: bonds (distance) C4'-P energy: -120.095 bonds (distance) P-C4' energy: -120.837 flat angles C4'-P-C4' energy: -135.319 flat angles P-C4'-P energy: -87.048 tors. eta vs tors. theta energy: -200.662 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -2196.178913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.178913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.115328 (E_RNA) where: Base-Base interactions energy: -1571.550 where: short stacking energy: -641.199 Base-Backbone interact. energy: -1.134 local terms energy: -631.431091 where: bonds (distance) C4'-P energy: -105.677 bonds (distance) P-C4' energy: -112.248 flat angles C4'-P-C4' energy: -132.558 flat angles P-C4'-P energy: -87.722 tors. eta vs tors. theta energy: -193.226 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -2222.672019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.672019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.668797 (E_RNA) where: Base-Base interactions energy: -1624.496 where: short stacking energy: -669.454 Base-Backbone interact. energy: -3.129 local terms energy: -600.044465 where: bonds (distance) C4'-P energy: -113.127 bonds (distance) P-C4' energy: -93.532 flat angles C4'-P-C4' energy: -137.564 flat angles P-C4'-P energy: -69.830 tors. eta vs tors. theta energy: -185.991 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -2065.933014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.933014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.900112 (E_RNA) where: Base-Base interactions energy: -1480.290 where: short stacking energy: -617.088 Base-Backbone interact. energy: -2.272 local terms energy: -596.338383 where: bonds (distance) C4'-P energy: -91.372 bonds (distance) P-C4' energy: -114.693 flat angles C4'-P-C4' energy: -129.817 flat angles P-C4'-P energy: -89.473 tors. eta vs tors. theta energy: -170.984 Dist. restrs. and SS energy: 12.967 (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: 35 Temperature: 1.300000 Total energy: -2013.486194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.486194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.120756 (E_RNA) where: Base-Base interactions energy: -1470.437 where: short stacking energy: -570.814 Base-Backbone interact. energy: 0.944 local terms energy: -552.628118 where: bonds (distance) C4'-P energy: -111.511 bonds (distance) P-C4' energy: -99.708 flat angles C4'-P-C4' energy: -108.903 flat angles P-C4'-P energy: -74.103 tors. eta vs tors. theta energy: -158.403 Dist. restrs. and SS energy: 8.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1945.144253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.144253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.580394 (E_RNA) where: Base-Base interactions energy: -1407.495 where: short stacking energy: -563.236 Base-Backbone interact. energy: 4.714 local terms energy: -554.799359 where: bonds (distance) C4'-P energy: -79.431 bonds (distance) P-C4' energy: -97.154 flat angles C4'-P-C4' energy: -128.155 flat angles P-C4'-P energy: -86.495 tors. eta vs tors. theta energy: -163.564 Dist. restrs. and SS energy: 12.436 (S_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: 36 Temperature: 0.900000 Total energy: -2537.232583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.232583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.304079 (E_RNA) where: Base-Base interactions energy: -1793.093 where: short stacking energy: -750.310 Base-Backbone interact. energy: -4.357 local terms energy: -743.853565 where: bonds (distance) C4'-P energy: -135.140 bonds (distance) P-C4' energy: -135.622 flat angles C4'-P-C4' energy: -148.886 flat angles P-C4'-P energy: -108.120 tors. eta vs tors. theta energy: -216.085 Dist. restrs. and SS energy: 4.071 (S_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: 36 Temperature: 0.950000 Total energy: -2463.640861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.640861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.979136 (E_RNA) where: Base-Base interactions energy: -1769.341 where: short stacking energy: -742.975 Base-Backbone interact. energy: -1.965 local terms energy: -696.673713 where: bonds (distance) C4'-P energy: -114.602 bonds (distance) P-C4' energy: -129.248 flat angles C4'-P-C4' energy: -134.689 flat angles P-C4'-P energy: -103.204 tors. eta vs tors. theta energy: -214.930 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: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2439.810518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.810518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.495423 (E_RNA) where: Base-Base interactions energy: -1740.333 where: short stacking energy: -719.693 Base-Backbone interact. energy: -3.873 local terms energy: -699.289203 where: bonds (distance) C4'-P energy: -128.165 bonds (distance) P-C4' energy: -123.042 flat angles C4'-P-C4' energy: -145.899 flat angles P-C4'-P energy: -91.679 tors. eta vs tors. theta energy: -210.504 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2379.668388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.668388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.704102 (E_RNA) where: Base-Base interactions energy: -1720.170 where: short stacking energy: -708.576 Base-Backbone interact. energy: -0.990 local terms energy: -660.544733 where: bonds (distance) C4'-P energy: -105.947 bonds (distance) P-C4' energy: -126.805 flat angles C4'-P-C4' energy: -134.926 flat angles P-C4'-P energy: -84.200 tors. eta vs tors. theta energy: -208.667 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2291.402965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.402965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.552163 (E_RNA) where: Base-Base interactions energy: -1640.855 where: short stacking energy: -665.218 Base-Backbone interact. energy: -4.244 local terms energy: -650.453029 where: bonds (distance) C4'-P energy: -114.193 bonds (distance) P-C4' energy: -118.826 flat angles C4'-P-C4' energy: -135.139 flat angles P-C4'-P energy: -87.090 tors. eta vs tors. theta energy: -195.205 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: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2186.808769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.808769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.523449 (E_RNA) where: Base-Base interactions energy: -1584.942 where: short stacking energy: -636.729 Base-Backbone interact. energy: 0.117 local terms energy: -610.698306 where: bonds (distance) C4'-P energy: -103.086 bonds (distance) P-C4' energy: -108.689 flat angles C4'-P-C4' energy: -129.551 flat angles P-C4'-P energy: -84.680 tors. eta vs tors. theta energy: -184.692 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -2190.275939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.275939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.829478 (E_RNA) where: Base-Base interactions energy: -1555.229 where: short stacking energy: -635.447 Base-Backbone interact. energy: -2.294 local terms energy: -642.306508 where: bonds (distance) C4'-P energy: -124.800 bonds (distance) P-C4' energy: -104.788 flat angles C4'-P-C4' energy: -138.342 flat angles P-C4'-P energy: -81.282 tors. eta vs tors. theta energy: -193.094 Dist. restrs. and SS energy: 9.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -2059.894044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.894044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.775376 (E_RNA) where: Base-Base interactions energy: -1508.774 where: short stacking energy: -617.792 Base-Backbone interact. energy: -2.802 local terms energy: -561.198874 where: bonds (distance) C4'-P energy: -98.377 bonds (distance) P-C4' energy: -84.895 flat angles C4'-P-C4' energy: -106.947 flat angles P-C4'-P energy: -81.592 tors. eta vs tors. theta energy: -189.387 Dist. restrs. and SS energy: 12.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -2050.309803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.309803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.028649 (E_RNA) where: Base-Base interactions energy: -1511.040 where: short stacking energy: -610.875 Base-Backbone interact. energy: 0.428 local terms energy: -548.417006 where: bonds (distance) C4'-P energy: -96.231 bonds (distance) P-C4' energy: -108.626 flat angles C4'-P-C4' energy: -112.358 flat angles P-C4'-P energy: -65.006 tors. eta vs tors. theta energy: -166.196 Dist. restrs. and SS energy: 8.719 (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: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1918.539302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.539302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.322363 (E_RNA) where: Base-Base interactions energy: -1382.244 where: short stacking energy: -541.926 Base-Backbone interact. energy: -0.529 local terms energy: -541.549835 where: bonds (distance) C4'-P energy: -89.330 bonds (distance) P-C4' energy: -102.507 flat angles C4'-P-C4' energy: -129.724 flat angles P-C4'-P energy: -78.668 tors. eta vs tors. theta energy: -141.321 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2532.614885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.614885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.718398 (E_RNA) where: Base-Base interactions energy: -1785.536 where: short stacking energy: -745.085 Base-Backbone interact. energy: -3.494 local terms energy: -747.688692 where: bonds (distance) C4'-P energy: -137.946 bonds (distance) P-C4' energy: -136.395 flat angles C4'-P-C4' energy: -147.180 flat angles P-C4'-P energy: -113.066 tors. eta vs tors. theta energy: -213.101 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2478.094026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.094026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.078291 (E_RNA) where: Base-Base interactions energy: -1751.412 where: short stacking energy: -716.122 Base-Backbone interact. energy: -2.362 local terms energy: -729.304096 where: bonds (distance) C4'-P energy: -135.761 bonds (distance) P-C4' energy: -128.530 flat angles C4'-P-C4' energy: -143.391 flat angles P-C4'-P energy: -109.045 tors. eta vs tors. theta energy: -212.577 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: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2419.692561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.692561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.421692 (E_RNA) where: Base-Base interactions energy: -1720.759 where: short stacking energy: -738.030 Base-Backbone interact. energy: -2.247 local terms energy: -699.415370 where: bonds (distance) C4'-P energy: -112.888 bonds (distance) P-C4' energy: -118.961 flat angles C4'-P-C4' energy: -146.934 flat angles P-C4'-P energy: -110.114 tors. eta vs tors. theta energy: -210.518 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2407.809578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.809578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.445683 (E_RNA) where: Base-Base interactions energy: -1705.596 where: short stacking energy: -712.108 Base-Backbone interact. energy: 0.073 local terms energy: -705.922483 where: bonds (distance) C4'-P energy: -120.807 bonds (distance) P-C4' energy: -117.682 flat angles C4'-P-C4' energy: -153.614 flat angles P-C4'-P energy: -99.156 tors. eta vs tors. theta energy: -214.664 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2333.291659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.291659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.653127 (E_RNA) where: Base-Base interactions energy: -1667.934 where: short stacking energy: -689.688 Base-Backbone interact. energy: -0.855 local terms energy: -670.864478 where: bonds (distance) C4'-P energy: -119.056 bonds (distance) P-C4' energy: -121.972 flat angles C4'-P-C4' energy: -135.866 flat angles P-C4'-P energy: -88.253 tors. eta vs tors. theta energy: -205.717 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: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2290.588533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.588533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.602635 (E_RNA) where: Base-Base interactions energy: -1641.824 where: short stacking energy: -669.272 Base-Backbone interact. energy: -2.282 local terms energy: -651.497082 where: bonds (distance) C4'-P energy: -121.525 bonds (distance) P-C4' energy: -113.689 flat angles C4'-P-C4' energy: -134.593 flat angles P-C4'-P energy: -77.696 tors. eta vs tors. theta energy: -203.993 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -2164.038506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.038506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.944708 (E_RNA) where: Base-Base interactions energy: -1588.240 where: short stacking energy: -638.976 Base-Backbone interact. energy: -0.531 local terms energy: -585.173346 where: bonds (distance) C4'-P energy: -93.614 bonds (distance) P-C4' energy: -98.482 flat angles C4'-P-C4' energy: -127.337 flat angles P-C4'-P energy: -87.427 tors. eta vs tors. theta energy: -178.313 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -2069.875566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.875566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.475769 (E_RNA) where: Base-Base interactions energy: -1487.649 where: short stacking energy: -604.689 Base-Backbone interact. energy: -2.960 local terms energy: -590.867150 where: bonds (distance) C4'-P energy: -116.578 bonds (distance) P-C4' energy: -95.155 flat angles C4'-P-C4' energy: -124.736 flat angles P-C4'-P energy: -88.254 tors. eta vs tors. theta energy: -166.145 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -2067.498830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.498830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.442373 (E_RNA) where: Base-Base interactions energy: -1492.705 where: short stacking energy: -616.641 Base-Backbone interact. energy: 2.115 local terms energy: -584.852218 where: bonds (distance) C4'-P energy: -81.468 bonds (distance) P-C4' energy: -118.235 flat angles C4'-P-C4' energy: -126.498 flat angles P-C4'-P energy: -86.194 tors. eta vs tors. theta energy: -172.457 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: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1888.429362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.429362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.847383 (E_RNA) where: Base-Base interactions energy: -1352.389 where: short stacking energy: -541.374 Base-Backbone interact. energy: 2.234 local terms energy: -545.691800 where: bonds (distance) C4'-P energy: -90.500 bonds (distance) P-C4' energy: -106.622 flat angles C4'-P-C4' energy: -122.684 flat angles P-C4'-P energy: -66.777 tors. eta vs tors. theta energy: -159.109 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2532.558884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.558884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.931274 (E_RNA) where: Base-Base interactions energy: -1807.967 where: short stacking energy: -732.887 Base-Backbone interact. energy: -2.042 local terms energy: -724.922172 where: bonds (distance) C4'-P energy: -125.371 bonds (distance) P-C4' energy: -125.551 flat angles C4'-P-C4' energy: -161.293 flat angles P-C4'-P energy: -104.687 tors. eta vs tors. theta energy: -208.021 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2478.531393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.531393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.732745 (E_RNA) where: Base-Base interactions energy: -1758.418 where: short stacking energy: -720.624 Base-Backbone interact. energy: -3.676 local terms energy: -722.638238 where: bonds (distance) C4'-P energy: -128.858 bonds (distance) P-C4' energy: -126.301 flat angles C4'-P-C4' energy: -138.907 flat angles P-C4'-P energy: -112.309 tors. eta vs tors. theta energy: -216.263 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2444.529766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.529766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.049294 (E_RNA) where: Base-Base interactions energy: -1738.101 where: short stacking energy: -733.774 Base-Backbone interact. energy: -1.825 local terms energy: -708.123356 where: bonds (distance) C4'-P energy: -110.829 bonds (distance) P-C4' energy: -125.523 flat angles C4'-P-C4' energy: -148.903 flat angles P-C4'-P energy: -106.126 tors. eta vs tors. theta energy: -216.742 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: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2407.572036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.572036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.842832 (E_RNA) where: Base-Base interactions energy: -1717.532 where: short stacking energy: -710.164 Base-Backbone interact. energy: -2.777 local terms energy: -689.533710 where: bonds (distance) C4'-P energy: -104.777 bonds (distance) P-C4' energy: -114.418 flat angles C4'-P-C4' energy: -157.755 flat angles P-C4'-P energy: -104.687 tors. eta vs tors. theta energy: -207.897 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2302.219057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.219057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.333238 (E_RNA) where: Base-Base interactions energy: -1637.979 where: short stacking energy: -687.038 Base-Backbone interact. energy: 0.723 local terms energy: -670.076777 where: bonds (distance) C4'-P energy: -111.689 bonds (distance) P-C4' energy: -119.909 flat angles C4'-P-C4' energy: -140.572 flat angles P-C4'-P energy: -87.909 tors. eta vs tors. theta energy: -209.998 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: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -2311.416328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.416328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.595615 (E_RNA) where: Base-Base interactions energy: -1646.121 where: short stacking energy: -669.566 Base-Backbone interact. energy: -2.390 local terms energy: -667.083898 where: bonds (distance) C4'-P energy: -114.876 bonds (distance) P-C4' energy: -111.216 flat angles C4'-P-C4' energy: -143.351 flat angles P-C4'-P energy: -98.711 tors. eta vs tors. theta energy: -198.929 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: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -2158.323071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.323071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.873493 (E_RNA) where: Base-Base interactions energy: -1566.195 where: short stacking energy: -629.668 Base-Backbone interact. energy: -1.685 local terms energy: -595.993569 where: bonds (distance) C4'-P energy: -93.305 bonds (distance) P-C4' energy: -114.889 flat angles C4'-P-C4' energy: -137.925 flat angles P-C4'-P energy: -80.393 tors. eta vs tors. theta energy: -169.481 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: 38 Temperature: 1.250000 Total energy: -2058.403724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.403724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.407771 (E_RNA) where: Base-Base interactions energy: -1479.593 where: short stacking energy: -594.603 Base-Backbone interact. energy: 0.005 local terms energy: -595.820420 where: bonds (distance) C4'-P energy: -102.507 bonds (distance) P-C4' energy: -111.654 flat angles C4'-P-C4' energy: -129.819 flat angles P-C4'-P energy: -84.399 tors. eta vs tors. theta energy: -167.442 Dist. restrs. and SS energy: 17.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -2036.338556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.338556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.651119 (E_RNA) where: Base-Base interactions energy: -1452.131 where: short stacking energy: -587.389 Base-Backbone interact. energy: -2.372 local terms energy: -589.148418 where: bonds (distance) C4'-P energy: -113.720 bonds (distance) P-C4' energy: -99.382 flat angles C4'-P-C4' energy: -124.709 flat angles P-C4'-P energy: -76.811 tors. eta vs tors. theta energy: -174.526 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1921.491564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.491564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.186398 (E_RNA) where: Base-Base interactions energy: -1399.491 where: short stacking energy: -556.966 Base-Backbone interact. energy: 0.842 local terms energy: -537.537410 where: bonds (distance) C4'-P energy: -90.105 bonds (distance) P-C4' energy: -101.112 flat angles C4'-P-C4' energy: -117.080 flat angles P-C4'-P energy: -78.711 tors. eta vs tors. theta energy: -150.530 Dist. restrs. and SS energy: 14.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2544.743546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.743546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.764043 (E_RNA) where: Base-Base interactions energy: -1815.729 where: short stacking energy: -751.030 Base-Backbone interact. energy: 1.496 local terms energy: -733.531196 where: bonds (distance) C4'-P energy: -117.296 bonds (distance) P-C4' energy: -126.951 flat angles C4'-P-C4' energy: -155.261 flat angles P-C4'-P energy: -119.914 tors. eta vs tors. theta energy: -214.109 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: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2485.697667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.697667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.934752 (E_RNA) where: Base-Base interactions energy: -1761.831 where: short stacking energy: -729.037 Base-Backbone interact. energy: -4.412 local terms energy: -721.692302 where: bonds (distance) C4'-P energy: -142.491 bonds (distance) P-C4' energy: -112.106 flat angles C4'-P-C4' energy: -142.212 flat angles P-C4'-P energy: -110.642 tors. eta vs tors. theta energy: -214.242 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: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2443.830946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.830946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.797930 (E_RNA) where: Base-Base interactions energy: -1747.651 where: short stacking energy: -717.883 Base-Backbone interact. energy: 2.692 local terms energy: -702.838181 where: bonds (distance) C4'-P energy: -127.996 bonds (distance) P-C4' energy: -111.262 flat angles C4'-P-C4' energy: -144.817 flat angles P-C4'-P energy: -102.303 tors. eta vs tors. theta energy: -216.460 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2398.231584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.231584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.257865 (E_RNA) where: Base-Base interactions energy: -1714.099 where: short stacking energy: -721.686 Base-Backbone interact. energy: -1.700 local terms energy: -685.458728 where: bonds (distance) C4'-P energy: -113.664 bonds (distance) P-C4' energy: -126.808 flat angles C4'-P-C4' energy: -145.865 flat angles P-C4'-P energy: -92.503 tors. eta vs tors. theta energy: -206.617 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2319.676121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.676121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.022616 (E_RNA) where: Base-Base interactions energy: -1655.560 where: short stacking energy: -666.024 Base-Backbone interact. energy: -2.563 local terms energy: -664.899478 where: bonds (distance) C4'-P energy: -124.499 bonds (distance) P-C4' energy: -109.909 flat angles C4'-P-C4' energy: -141.989 flat angles P-C4'-P energy: -95.708 tors. eta vs tors. theta energy: -192.794 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -2211.554632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.554632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.572635 (E_RNA) where: Base-Base interactions energy: -1586.136 where: short stacking energy: -648.955 Base-Backbone interact. energy: -2.438 local terms energy: -631.997999 where: bonds (distance) C4'-P energy: -109.722 bonds (distance) P-C4' energy: -118.278 flat angles C4'-P-C4' energy: -125.886 flat angles P-C4'-P energy: -92.022 tors. eta vs tors. theta energy: -186.089 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: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -2213.827299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.827299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.668893 (E_RNA) where: Base-Base interactions energy: -1620.325 where: short stacking energy: -676.233 Base-Backbone interact. energy: -0.619 local terms energy: -600.724859 where: bonds (distance) C4'-P energy: -81.767 bonds (distance) P-C4' energy: -110.808 flat angles C4'-P-C4' energy: -138.451 flat angles P-C4'-P energy: -81.003 tors. eta vs tors. theta energy: -188.696 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -2075.981510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.981510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.054217 (E_RNA) where: Base-Base interactions energy: -1478.500 where: short stacking energy: -586.598 Base-Backbone interact. energy: 1.264 local terms energy: -605.817451 where: bonds (distance) C4'-P energy: -107.349 bonds (distance) P-C4' energy: -106.766 flat angles C4'-P-C4' energy: -126.373 flat angles P-C4'-P energy: -95.516 tors. eta vs tors. theta energy: -169.813 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: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -2007.346031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.346031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.978235 (E_RNA) where: Base-Base interactions energy: -1437.413 where: short stacking energy: -581.778 Base-Backbone interact. energy: -4.466 local terms energy: -583.099647 where: bonds (distance) C4'-P energy: -115.255 bonds (distance) P-C4' energy: -92.939 flat angles C4'-P-C4' energy: -128.953 flat angles P-C4'-P energy: -71.134 tors. eta vs tors. theta energy: -174.819 Dist. restrs. and SS energy: 17.632 (S_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: 39 Temperature: 1.350000 Total energy: -1909.174929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.174929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.293508 (E_RNA) where: Base-Base interactions energy: -1398.728 where: short stacking energy: -564.734 Base-Backbone interact. energy: 4.781 local terms energy: -523.346780 where: bonds (distance) C4'-P energy: -79.602 bonds (distance) P-C4' energy: -91.555 flat angles C4'-P-C4' energy: -114.699 flat angles P-C4'-P energy: -72.463 tors. eta vs tors. theta energy: -165.027 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2546.324095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.324095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.619427 (E_RNA) where: Base-Base interactions energy: -1809.287 where: short stacking energy: -728.745 Base-Backbone interact. energy: -2.877 local terms energy: -737.455952 where: bonds (distance) C4'-P energy: -134.683 bonds (distance) P-C4' energy: -128.320 flat angles C4'-P-C4' energy: -157.399 flat angles P-C4'-P energy: -103.528 tors. eta vs tors. theta energy: -213.527 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: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2480.845453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.845453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.508422 (E_RNA) where: Base-Base interactions energy: -1762.459 where: short stacking energy: -724.255 Base-Backbone interact. energy: -0.001 local terms energy: -721.048037 where: bonds (distance) C4'-P energy: -136.323 bonds (distance) P-C4' energy: -124.889 flat angles C4'-P-C4' energy: -140.669 flat angles P-C4'-P energy: -108.348 tors. eta vs tors. theta energy: -210.819 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2431.588696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.588696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.324000 (E_RNA) where: Base-Base interactions energy: -1737.048 where: short stacking energy: -707.111 Base-Backbone interact. energy: -1.779 local terms energy: -699.497940 where: bonds (distance) C4'-P energy: -134.471 bonds (distance) P-C4' energy: -117.785 flat angles C4'-P-C4' energy: -142.308 flat angles P-C4'-P energy: -96.757 tors. eta vs tors. theta energy: -208.177 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2377.635860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.635860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.222883 (E_RNA) where: Base-Base interactions energy: -1713.206 where: short stacking energy: -699.343 Base-Backbone interact. energy: -1.773 local terms energy: -666.243229 where: bonds (distance) C4'-P energy: -117.430 bonds (distance) P-C4' energy: -97.138 flat angles C4'-P-C4' energy: -144.184 flat angles P-C4'-P energy: -97.123 tors. eta vs tors. theta energy: -210.368 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2323.263852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.263852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.480551 (E_RNA) where: Base-Base interactions energy: -1669.595 where: short stacking energy: -679.999 Base-Backbone interact. energy: -1.104 local terms energy: -657.781354 where: bonds (distance) C4'-P energy: -115.519 bonds (distance) P-C4' energy: -104.049 flat angles C4'-P-C4' energy: -136.348 flat angles P-C4'-P energy: -96.185 tors. eta vs tors. theta energy: -205.680 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: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -2196.109169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.109169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.944915 (E_RNA) where: Base-Base interactions energy: -1572.556 where: short stacking energy: -643.186 Base-Backbone interact. energy: 0.038 local terms energy: -630.427069 where: bonds (distance) C4'-P energy: -92.416 bonds (distance) P-C4' energy: -120.788 flat angles C4'-P-C4' energy: -142.491 flat angles P-C4'-P energy: -87.300 tors. eta vs tors. theta energy: -187.431 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -2233.923819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.923819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.750574 (E_RNA) where: Base-Base interactions energy: -1613.717 where: short stacking energy: -666.221 Base-Backbone interact. energy: -3.303 local terms energy: -621.731391 where: bonds (distance) C4'-P energy: -128.239 bonds (distance) P-C4' energy: -90.144 flat angles C4'-P-C4' energy: -145.678 flat angles P-C4'-P energy: -65.355 tors. eta vs tors. theta energy: -192.315 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -2119.141149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.141149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.862583 (E_RNA) where: Base-Base interactions energy: -1538.241 where: short stacking energy: -635.923 Base-Backbone interact. energy: -0.541 local terms energy: -585.080611 where: bonds (distance) C4'-P energy: -85.501 bonds (distance) P-C4' energy: -109.338 flat angles C4'-P-C4' energy: -131.410 flat angles P-C4'-P energy: -80.202 tors. eta vs tors. theta energy: -178.630 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -2014.182998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.182998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.434231 (E_RNA) where: Base-Base interactions energy: -1439.764 where: short stacking energy: -572.423 Base-Backbone interact. energy: -2.499 local terms energy: -583.171200 where: bonds (distance) C4'-P energy: -111.607 bonds (distance) P-C4' energy: -103.223 flat angles C4'-P-C4' energy: -126.363 flat angles P-C4'-P energy: -66.647 tors. eta vs tors. theta energy: -175.331 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: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1909.237896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.237896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.404461 (E_RNA) where: Base-Base interactions energy: -1427.269 where: short stacking energy: -594.426 Base-Backbone interact. energy: 3.453 local terms energy: -496.588062 where: bonds (distance) C4'-P energy: -85.482 bonds (distance) P-C4' energy: -86.987 flat angles C4'-P-C4' energy: -113.110 flat angles P-C4'-P energy: -60.732 tors. eta vs tors. theta energy: -150.278 Dist. restrs. and SS energy: 11.167 (S_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: 41 Temperature: 0.900000 Total energy: -2529.072218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.072218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.711200 (E_RNA) where: Base-Base interactions energy: -1817.408 where: short stacking energy: -754.658 Base-Backbone interact. energy: -2.311 local terms energy: -712.992189 where: bonds (distance) C4'-P energy: -122.893 bonds (distance) P-C4' energy: -135.478 flat angles C4'-P-C4' energy: -151.946 flat angles P-C4'-P energy: -91.071 tors. eta vs tors. theta energy: -211.605 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: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2474.152615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.152615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.683521 (E_RNA) where: Base-Base interactions energy: -1773.689 where: short stacking energy: -720.232 Base-Backbone interact. energy: -1.948 local terms energy: -701.047229 where: bonds (distance) C4'-P energy: -113.228 bonds (distance) P-C4' energy: -131.322 flat angles C4'-P-C4' energy: -144.106 flat angles P-C4'-P energy: -100.611 tors. eta vs tors. theta energy: -211.780 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: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2423.764358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.764358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.123992 (E_RNA) where: Base-Base interactions energy: -1731.185 where: short stacking energy: -716.810 Base-Backbone interact. energy: -0.540 local terms energy: -695.399408 where: bonds (distance) C4'-P energy: -128.931 bonds (distance) P-C4' energy: -129.205 flat angles C4'-P-C4' energy: -141.028 flat angles P-C4'-P energy: -83.761 tors. eta vs tors. theta energy: -212.475 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2406.854640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.854640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.755879 (E_RNA) where: Base-Base interactions energy: -1724.139 where: short stacking energy: -717.609 Base-Backbone interact. energy: -2.933 local terms energy: -683.683250 where: bonds (distance) C4'-P energy: -127.415 bonds (distance) P-C4' energy: -107.036 flat angles C4'-P-C4' energy: -152.085 flat angles P-C4'-P energy: -95.133 tors. eta vs tors. theta energy: -202.014 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2319.654822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.654822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.236533 (E_RNA) where: Base-Base interactions energy: -1673.330 where: short stacking energy: -702.762 Base-Backbone interact. energy: -1.756 local terms energy: -652.149745 where: bonds (distance) C4'-P energy: -109.530 bonds (distance) P-C4' energy: -119.359 flat angles C4'-P-C4' energy: -141.574 flat angles P-C4'-P energy: -86.097 tors. eta vs tors. theta energy: -195.589 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: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -2284.659045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.659045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.132491 (E_RNA) where: Base-Base interactions energy: -1615.663 where: short stacking energy: -673.834 Base-Backbone interact. energy: -2.061 local terms energy: -673.408204 where: bonds (distance) C4'-P energy: -110.763 bonds (distance) P-C4' energy: -122.685 flat angles C4'-P-C4' energy: -151.009 flat angles P-C4'-P energy: -87.470 tors. eta vs tors. theta energy: -201.482 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: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -2189.181427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.181427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.714958 (E_RNA) where: Base-Base interactions energy: -1575.411 where: short stacking energy: -644.403 Base-Backbone interact. energy: -1.399 local terms energy: -619.904907 where: bonds (distance) C4'-P energy: -109.368 bonds (distance) P-C4' energy: -98.642 flat angles C4'-P-C4' energy: -133.977 flat angles P-C4'-P energy: -95.266 tors. eta vs tors. theta energy: -182.652 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -2138.828878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.828878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.084229 (E_RNA) where: Base-Base interactions energy: -1536.182 where: short stacking energy: -635.656 Base-Backbone interact. energy: 1.285 local terms energy: -608.187551 where: bonds (distance) C4'-P energy: -85.606 bonds (distance) P-C4' energy: -113.099 flat angles C4'-P-C4' energy: -128.668 flat angles P-C4'-P energy: -89.435 tors. eta vs tors. theta energy: -191.380 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -2001.601331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.601331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.240348 (E_RNA) where: Base-Base interactions energy: -1454.260 where: short stacking energy: -571.185 Base-Backbone interact. energy: -1.716 local terms energy: -567.263845 where: bonds (distance) C4'-P energy: -89.891 bonds (distance) P-C4' energy: -113.477 flat angles C4'-P-C4' energy: -128.126 flat angles P-C4'-P energy: -64.052 tors. eta vs tors. theta energy: -171.718 Dist. restrs. and SS energy: 21.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1957.531585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.531585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.479421 (E_RNA) where: Base-Base interactions energy: -1421.252 where: short stacking energy: -564.770 Base-Backbone interact. energy: 5.039 local terms energy: -552.266352 where: bonds (distance) C4'-P energy: -93.621 bonds (distance) P-C4' energy: -107.036 flat angles C4'-P-C4' energy: -114.331 flat angles P-C4'-P energy: -77.855 tors. eta vs tors. theta energy: -159.424 Dist. restrs. and SS energy: 10.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2529.803028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.803028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.026317 (E_RNA) where: Base-Base interactions energy: -1800.787 where: short stacking energy: -743.967 Base-Backbone interact. energy: 0.185 local terms energy: -731.424161 where: bonds (distance) C4'-P energy: -129.355 bonds (distance) P-C4' energy: -132.327 flat angles C4'-P-C4' energy: -154.787 flat angles P-C4'-P energy: -106.978 tors. eta vs tors. theta energy: -207.977 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2459.300289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.300289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.694948 (E_RNA) where: Base-Base interactions energy: -1761.739 where: short stacking energy: -739.306 Base-Backbone interact. energy: -3.867 local terms energy: -696.089134 where: bonds (distance) C4'-P energy: -117.722 bonds (distance) P-C4' energy: -122.128 flat angles C4'-P-C4' energy: -149.825 flat angles P-C4'-P energy: -95.990 tors. eta vs tors. theta energy: -210.423 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: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2434.642299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.642299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.358336 (E_RNA) where: Base-Base interactions energy: -1758.749 where: short stacking energy: -722.741 Base-Backbone interact. energy: -2.592 local terms energy: -677.016870 where: bonds (distance) C4'-P energy: -123.692 bonds (distance) P-C4' energy: -113.778 flat angles C4'-P-C4' energy: -134.236 flat angles P-C4'-P energy: -100.815 tors. eta vs tors. theta energy: -204.496 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2403.281555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.281555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.023767 (E_RNA) where: Base-Base interactions energy: -1702.303 where: short stacking energy: -710.221 Base-Backbone interact. energy: -0.286 local terms energy: -704.435310 where: bonds (distance) C4'-P energy: -140.336 bonds (distance) P-C4' energy: -119.213 flat angles C4'-P-C4' energy: -146.372 flat angles P-C4'-P energy: -90.467 tors. eta vs tors. theta energy: -208.048 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: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2337.699917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.699917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.712422 (E_RNA) where: Base-Base interactions energy: -1679.294 where: short stacking energy: -691.764 Base-Backbone interact. energy: 1.166 local terms energy: -664.584419 where: bonds (distance) C4'-P energy: -112.523 bonds (distance) P-C4' energy: -123.341 flat angles C4'-P-C4' energy: -146.821 flat angles P-C4'-P energy: -81.482 tors. eta vs tors. theta energy: -200.417 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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -2278.796714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.796714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.252331 (E_RNA) where: Base-Base interactions energy: -1628.716 where: short stacking energy: -675.085 Base-Backbone interact. energy: -4.851 local terms energy: -650.685264 where: bonds (distance) C4'-P energy: -127.260 bonds (distance) P-C4' energy: -114.289 flat angles C4'-P-C4' energy: -124.170 flat angles P-C4'-P energy: -94.753 tors. eta vs tors. theta energy: -190.213 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -2161.603041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.603041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.427739 (E_RNA) where: Base-Base interactions energy: -1539.426 where: short stacking energy: -643.743 Base-Backbone interact. energy: -1.756 local terms energy: -627.245467 where: bonds (distance) C4'-P energy: -102.730 bonds (distance) P-C4' energy: -114.368 flat angles C4'-P-C4' energy: -142.638 flat angles P-C4'-P energy: -72.586 tors. eta vs tors. theta energy: -194.923 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -2127.142008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.142008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.234966 (E_RNA) where: Base-Base interactions energy: -1502.737 where: short stacking energy: -593.978 Base-Backbone interact. energy: -3.932 local terms energy: -624.565759 where: bonds (distance) C4'-P energy: -108.548 bonds (distance) P-C4' energy: -112.647 flat angles C4'-P-C4' energy: -128.390 flat angles P-C4'-P energy: -92.808 tors. eta vs tors. theta energy: -182.172 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1985.743864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.743864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.185188 (E_RNA) where: Base-Base interactions energy: -1434.391 where: short stacking energy: -562.411 Base-Backbone interact. energy: -3.116 local terms energy: -561.678469 where: bonds (distance) C4'-P energy: -85.514 bonds (distance) P-C4' energy: -108.314 flat angles C4'-P-C4' energy: -136.291 flat angles P-C4'-P energy: -75.202 tors. eta vs tors. theta energy: -156.357 Dist. restrs. and SS energy: 13.441 (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: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1956.182484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.182484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.229049 (E_RNA) where: Base-Base interactions energy: -1432.724 where: short stacking energy: -581.602 Base-Backbone interact. energy: -1.364 local terms energy: -533.140801 where: bonds (distance) C4'-P energy: -96.912 bonds (distance) P-C4' energy: -82.360 flat angles C4'-P-C4' energy: -123.019 flat angles P-C4'-P energy: -70.587 tors. eta vs tors. theta energy: -160.262 Dist. restrs. and SS energy: 11.047 (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: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2522.397306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.397306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.015117 (E_RNA) where: Base-Base interactions energy: -1799.374 where: short stacking energy: -746.718 Base-Backbone interact. energy: -4.259 local terms energy: -721.382404 where: bonds (distance) C4'-P energy: -119.595 bonds (distance) P-C4' energy: -137.499 flat angles C4'-P-C4' energy: -152.065 flat angles P-C4'-P energy: -95.930 tors. eta vs tors. theta energy: -216.292 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: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2473.003078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.003078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.199806 (E_RNA) where: Base-Base interactions energy: -1759.725 where: short stacking energy: -726.186 Base-Backbone interact. energy: -3.149 local terms energy: -712.325567 where: bonds (distance) C4'-P energy: -132.882 bonds (distance) P-C4' energy: -120.706 flat angles C4'-P-C4' energy: -147.432 flat angles P-C4'-P energy: -105.182 tors. eta vs tors. theta energy: -206.124 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: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2415.168351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.168351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.231180 (E_RNA) where: Base-Base interactions energy: -1723.432 where: short stacking energy: -714.503 Base-Backbone interact. energy: -2.654 local terms energy: -694.145435 where: bonds (distance) C4'-P energy: -130.082 bonds (distance) P-C4' energy: -120.920 flat angles C4'-P-C4' energy: -144.684 flat angles P-C4'-P energy: -92.033 tors. eta vs tors. theta energy: -206.427 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2370.570970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.570970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.734260 (E_RNA) where: Base-Base interactions energy: -1707.065 where: short stacking energy: -725.037 Base-Backbone interact. energy: -3.024 local terms energy: -663.645123 where: bonds (distance) C4'-P energy: -111.291 bonds (distance) P-C4' energy: -108.733 flat angles C4'-P-C4' energy: -144.224 flat angles P-C4'-P energy: -91.350 tors. eta vs tors. theta energy: -208.046 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2332.756162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.756162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.546774 (E_RNA) where: Base-Base interactions energy: -1687.281 where: short stacking energy: -693.353 Base-Backbone interact. energy: -3.802 local terms energy: -648.464099 where: bonds (distance) C4'-P energy: -107.502 bonds (distance) P-C4' energy: -108.289 flat angles C4'-P-C4' energy: -139.364 flat angles P-C4'-P energy: -80.841 tors. eta vs tors. theta energy: -212.468 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -2264.418671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.418671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.513499 (E_RNA) where: Base-Base interactions energy: -1635.664 where: short stacking energy: -670.809 Base-Backbone interact. energy: -2.622 local terms energy: -630.226907 where: bonds (distance) C4'-P energy: -98.339 bonds (distance) P-C4' energy: -115.784 flat angles C4'-P-C4' energy: -129.572 flat angles P-C4'-P energy: -86.887 tors. eta vs tors. theta energy: -199.645 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -2184.501658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.501658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.605288 (E_RNA) where: Base-Base interactions energy: -1574.165 where: short stacking energy: -657.643 Base-Backbone interact. energy: 2.873 local terms energy: -619.312798 where: bonds (distance) C4'-P energy: -100.402 bonds (distance) P-C4' energy: -114.544 flat angles C4'-P-C4' energy: -138.099 flat angles P-C4'-P energy: -78.200 tors. eta vs tors. theta energy: -188.068 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -2146.574180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.574180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.135588 (E_RNA) where: Base-Base interactions energy: -1527.351 where: short stacking energy: -636.718 Base-Backbone interact. energy: 0.334 local terms energy: -625.118562 where: bonds (distance) C4'-P energy: -90.918 bonds (distance) P-C4' energy: -112.390 flat angles C4'-P-C4' energy: -147.678 flat angles P-C4'-P energy: -90.411 tors. eta vs tors. theta energy: -183.721 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1956.079861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.079861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.803467 (E_RNA) where: Base-Base interactions energy: -1417.271 where: short stacking energy: -581.609 Base-Backbone interact. energy: 1.068 local terms energy: -554.600633 where: bonds (distance) C4'-P energy: -101.145 bonds (distance) P-C4' energy: -94.973 flat angles C4'-P-C4' energy: -112.884 flat angles P-C4'-P energy: -80.985 tors. eta vs tors. theta energy: -164.614 Dist. restrs. and SS energy: 14.724 (S_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: 43 Temperature: 1.350000 Total energy: -1917.586461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.586461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.121392 (E_RNA) where: Base-Base interactions energy: -1401.729 where: short stacking energy: -562.031 Base-Backbone interact. energy: -2.600 local terms energy: -523.792708 where: bonds (distance) C4'-P energy: -101.529 bonds (distance) P-C4' energy: -97.668 flat angles C4'-P-C4' energy: -109.039 flat angles P-C4'-P energy: -64.162 tors. eta vs tors. theta energy: -151.393 Dist. restrs. and SS energy: 10.535 (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: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2530.521278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.521278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.836771 (E_RNA) where: Base-Base interactions energy: -1792.212 where: short stacking energy: -736.973 Base-Backbone interact. energy: -1.789 local terms energy: -738.835326 where: bonds (distance) C4'-P energy: -115.601 bonds (distance) P-C4' energy: -141.365 flat angles C4'-P-C4' energy: -159.559 flat angles P-C4'-P energy: -110.776 tors. eta vs tors. theta energy: -211.534 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2487.654933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.654933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.235937 (E_RNA) where: Base-Base interactions energy: -1774.809 where: short stacking energy: -744.394 Base-Backbone interact. energy: -4.237 local terms energy: -710.189864 where: bonds (distance) C4'-P energy: -124.351 bonds (distance) P-C4' energy: -133.585 flat angles C4'-P-C4' energy: -154.476 flat angles P-C4'-P energy: -95.084 tors. eta vs tors. theta energy: -202.695 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: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2407.179576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.179576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.989745 (E_RNA) where: Base-Base interactions energy: -1746.864 where: short stacking energy: -717.569 Base-Backbone interact. energy: -0.494 local terms energy: -666.631834 where: bonds (distance) C4'-P energy: -111.718 bonds (distance) P-C4' energy: -120.707 flat angles C4'-P-C4' energy: -147.826 flat angles P-C4'-P energy: -85.233 tors. eta vs tors. theta energy: -201.149 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2394.659063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.659063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.421226 (E_RNA) where: Base-Base interactions energy: -1721.561 where: short stacking energy: -706.346 Base-Backbone interact. energy: 1.311 local terms energy: -680.170557 where: bonds (distance) C4'-P energy: -110.445 bonds (distance) P-C4' energy: -124.948 flat angles C4'-P-C4' energy: -144.375 flat angles P-C4'-P energy: -93.106 tors. eta vs tors. theta energy: -207.297 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2308.747340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.747340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.633775 (E_RNA) where: Base-Base interactions energy: -1650.126 where: short stacking energy: -702.576 Base-Backbone interact. energy: -0.328 local terms energy: -666.179669 where: bonds (distance) C4'-P energy: -121.102 bonds (distance) P-C4' energy: -131.029 flat angles C4'-P-C4' energy: -135.806 flat angles P-C4'-P energy: -71.190 tors. eta vs tors. theta energy: -207.053 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: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2299.225596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.225596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.315573 (E_RNA) where: Base-Base interactions energy: -1639.215 where: short stacking energy: -673.971 Base-Backbone interact. energy: -0.564 local terms energy: -664.537062 where: bonds (distance) C4'-P energy: -130.394 bonds (distance) P-C4' energy: -100.898 flat angles C4'-P-C4' energy: -136.051 flat angles P-C4'-P energy: -88.392 tors. eta vs tors. theta energy: -208.803 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -2173.711051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.711051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.236453 (E_RNA) where: Base-Base interactions energy: -1588.036 where: short stacking energy: -656.143 Base-Backbone interact. energy: -0.290 local terms energy: -589.910470 where: bonds (distance) C4'-P energy: -86.257 bonds (distance) P-C4' energy: -99.864 flat angles C4'-P-C4' energy: -124.887 flat angles P-C4'-P energy: -82.864 tors. eta vs tors. theta energy: -196.039 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: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -2138.499226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.499226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.432408 (E_RNA) where: Base-Base interactions energy: -1535.422 where: short stacking energy: -630.875 Base-Backbone interact. energy: -2.988 local terms energy: -609.022646 where: bonds (distance) C4'-P energy: -113.003 bonds (distance) P-C4' energy: -95.795 flat angles C4'-P-C4' energy: -124.050 flat angles P-C4'-P energy: -83.789 tors. eta vs tors. theta energy: -192.386 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1999.976607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.976607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.165491 (E_RNA) where: Base-Base interactions energy: -1466.232 where: short stacking energy: -609.992 Base-Backbone interact. energy: -1.582 local terms energy: -550.350690 where: bonds (distance) C4'-P energy: -84.279 bonds (distance) P-C4' energy: -88.456 flat angles C4'-P-C4' energy: -133.087 flat angles P-C4'-P energy: -79.569 tors. eta vs tors. theta energy: -164.959 Dist. restrs. and SS energy: 18.189 (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: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1890.353221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.353221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.973205 (E_RNA) where: Base-Base interactions energy: -1423.066 where: short stacking energy: -567.713 Base-Backbone interact. energy: 0.514 local terms energy: -485.421029 where: bonds (distance) C4'-P energy: -94.870 bonds (distance) P-C4' energy: -96.253 flat angles C4'-P-C4' energy: -89.676 flat angles P-C4'-P energy: -61.736 tors. eta vs tors. theta energy: -142.886 Dist. restrs. and SS energy: 17.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2533.640770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.640770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.546607 (E_RNA) where: Base-Base interactions energy: -1810.344 where: short stacking energy: -751.850 Base-Backbone interact. energy: -1.082 local terms energy: -724.119957 where: bonds (distance) C4'-P energy: -119.820 bonds (distance) P-C4' energy: -130.027 flat angles C4'-P-C4' energy: -156.490 flat angles P-C4'-P energy: -108.679 tors. eta vs tors. theta energy: -209.103 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2492.065259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.065259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.304709 (E_RNA) where: Base-Base interactions energy: -1787.556 where: short stacking energy: -757.127 Base-Backbone interact. energy: -1.925 local terms energy: -704.822989 where: bonds (distance) C4'-P energy: -122.721 bonds (distance) P-C4' energy: -128.693 flat angles C4'-P-C4' energy: -144.949 flat angles P-C4'-P energy: -99.412 tors. eta vs tors. theta energy: -209.048 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: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2469.113762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.113762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.376754 (E_RNA) where: Base-Base interactions energy: -1762.727 where: short stacking energy: -717.232 Base-Backbone interact. energy: -2.244 local terms energy: -708.405426 where: bonds (distance) C4'-P energy: -110.880 bonds (distance) P-C4' energy: -138.774 flat angles C4'-P-C4' energy: -142.897 flat angles P-C4'-P energy: -100.761 tors. eta vs tors. theta energy: -215.093 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: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2371.454189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.454189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.201906 (E_RNA) where: Base-Base interactions energy: -1672.039 where: short stacking energy: -694.059 Base-Backbone interact. energy: -2.551 local terms energy: -706.612460 where: bonds (distance) C4'-P energy: -118.935 bonds (distance) P-C4' energy: -122.987 flat angles C4'-P-C4' energy: -150.084 flat angles P-C4'-P energy: -96.942 tors. eta vs tors. theta energy: -217.665 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2336.724326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.724326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.042706 (E_RNA) where: Base-Base interactions energy: -1663.667 where: short stacking energy: -706.616 Base-Backbone interact. energy: -2.140 local terms energy: -675.234731 where: bonds (distance) C4'-P energy: -106.732 bonds (distance) P-C4' energy: -106.199 flat angles C4'-P-C4' energy: -155.899 flat angles P-C4'-P energy: -104.084 tors. eta vs tors. theta energy: -202.321 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2289.459352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.459352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.956196 (E_RNA) where: Base-Base interactions energy: -1637.032 where: short stacking energy: -686.414 Base-Backbone interact. energy: -3.316 local terms energy: -653.607849 where: bonds (distance) C4'-P energy: -102.651 bonds (distance) P-C4' energy: -120.082 flat angles C4'-P-C4' energy: -138.651 flat angles P-C4'-P energy: -99.328 tors. eta vs tors. theta energy: -192.895 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2133.498569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.498569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.584171 (E_RNA) where: Base-Base interactions energy: -1567.940 where: short stacking energy: -645.535 Base-Backbone interact. energy: -1.727 local terms energy: -574.916800 where: bonds (distance) C4'-P energy: -83.089 bonds (distance) P-C4' energy: -100.984 flat angles C4'-P-C4' energy: -133.015 flat angles P-C4'-P energy: -82.924 tors. eta vs tors. theta energy: -174.905 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -2146.362436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.362436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.076377 (E_RNA) where: Base-Base interactions energy: -1526.954 where: short stacking energy: -640.236 Base-Backbone interact. energy: -2.352 local terms energy: -625.769952 where: bonds (distance) C4'-P energy: -111.247 bonds (distance) P-C4' energy: -110.134 flat angles C4'-P-C4' energy: -136.187 flat angles P-C4'-P energy: -80.985 tors. eta vs tors. theta energy: -187.217 Dist. restrs. and SS energy: 8.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -2009.368819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.368819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.930481 (E_RNA) where: Base-Base interactions energy: -1448.640 where: short stacking energy: -605.504 Base-Backbone interact. energy: 1.978 local terms energy: -582.268649 where: bonds (distance) C4'-P energy: -104.235 bonds (distance) P-C4' energy: -98.918 flat angles C4'-P-C4' energy: -128.251 flat angles P-C4'-P energy: -80.139 tors. eta vs tors. theta energy: -170.726 Dist. restrs. and SS energy: 19.562 (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: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1921.250111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.250111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.752910 (E_RNA) where: Base-Base interactions energy: -1439.160 where: short stacking energy: -578.863 Base-Backbone interact. energy: -0.586 local terms energy: -495.007656 where: bonds (distance) C4'-P energy: -74.582 bonds (distance) P-C4' energy: -88.647 flat angles C4'-P-C4' energy: -107.499 flat angles P-C4'-P energy: -62.275 tors. eta vs tors. theta energy: -162.005 Dist. restrs. and SS energy: 13.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2556.083647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.083647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.321769 (E_RNA) where: Base-Base interactions energy: -1838.220 where: short stacking energy: -752.545 Base-Backbone interact. energy: 0.164 local terms energy: -719.265182 where: bonds (distance) C4'-P energy: -127.733 bonds (distance) P-C4' energy: -136.725 flat angles C4'-P-C4' energy: -153.861 flat angles P-C4'-P energy: -92.888 tors. eta vs tors. theta energy: -208.058 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2527.907581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.907581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.231553 (E_RNA) where: Base-Base interactions energy: -1816.641 where: short stacking energy: -766.307 Base-Backbone interact. energy: -2.574 local terms energy: -710.017544 where: bonds (distance) C4'-P energy: -122.234 bonds (distance) P-C4' energy: -122.702 flat angles C4'-P-C4' energy: -146.601 flat angles P-C4'-P energy: -96.579 tors. eta vs tors. theta energy: -221.902 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2456.441319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.441319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.462605 (E_RNA) where: Base-Base interactions energy: -1753.059 where: short stacking energy: -735.303 Base-Backbone interact. energy: -4.705 local terms energy: -702.698183 where: bonds (distance) C4'-P energy: -118.561 bonds (distance) P-C4' energy: -126.595 flat angles C4'-P-C4' energy: -149.177 flat angles P-C4'-P energy: -89.992 tors. eta vs tors. theta energy: -218.373 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: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2371.424077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.424077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.107013 (E_RNA) where: Base-Base interactions energy: -1698.939 where: short stacking energy: -702.704 Base-Backbone interact. energy: -2.580 local terms energy: -674.587266 where: bonds (distance) C4'-P energy: -110.906 bonds (distance) P-C4' energy: -118.160 flat angles C4'-P-C4' energy: -158.162 flat angles P-C4'-P energy: -85.074 tors. eta vs tors. theta energy: -202.286 Dist. restrs. and SS energy: 4.683 (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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2345.981132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.981132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.950011 (E_RNA) where: Base-Base interactions energy: -1668.737 where: short stacking energy: -708.010 Base-Backbone interact. energy: 0.960 local terms energy: -682.172795 where: bonds (distance) C4'-P energy: -125.734 bonds (distance) P-C4' energy: -120.487 flat angles C4'-P-C4' energy: -140.509 flat angles P-C4'-P energy: -103.579 tors. eta vs tors. theta energy: -191.864 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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2300.325663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.325663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.770062 (E_RNA) where: Base-Base interactions energy: -1686.507 where: short stacking energy: -693.417 Base-Backbone interact. energy: -2.512 local terms energy: -614.750791 where: bonds (distance) C4'-P energy: -87.416 bonds (distance) P-C4' energy: -110.945 flat angles C4'-P-C4' energy: -141.815 flat angles P-C4'-P energy: -82.543 tors. eta vs tors. theta energy: -192.032 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -2208.005749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.005749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.092360 (E_RNA) where: Base-Base interactions energy: -1594.209 where: short stacking energy: -647.120 Base-Backbone interact. energy: 1.713 local terms energy: -620.596767 where: bonds (distance) C4'-P energy: -92.825 bonds (distance) P-C4' energy: -121.695 flat angles C4'-P-C4' energy: -119.609 flat angles P-C4'-P energy: -98.915 tors. eta vs tors. theta energy: -187.553 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -2106.501440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.501440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.759363 (E_RNA) where: Base-Base interactions energy: -1489.344 where: short stacking energy: -624.102 Base-Backbone interact. energy: 0.760 local terms energy: -622.174879 where: bonds (distance) C4'-P energy: -105.541 bonds (distance) P-C4' energy: -124.193 flat angles C4'-P-C4' energy: -127.794 flat angles P-C4'-P energy: -89.799 tors. eta vs tors. theta energy: -174.848 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: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1991.517029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.517029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.244905 (E_RNA) where: Base-Base interactions energy: -1437.355 where: short stacking energy: -579.630 Base-Backbone interact. energy: -1.029 local terms energy: -572.860941 where: bonds (distance) C4'-P energy: -104.404 bonds (distance) P-C4' energy: -110.221 flat angles C4'-P-C4' energy: -137.263 flat angles P-C4'-P energy: -65.802 tors. eta vs tors. theta energy: -155.170 Dist. restrs. and SS energy: 19.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1961.796491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.796491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.779932 (E_RNA) where: Base-Base interactions energy: -1417.072 where: short stacking energy: -564.851 Base-Backbone interact. energy: 0.405 local terms energy: -562.113626 where: bonds (distance) C4'-P energy: -104.847 bonds (distance) P-C4' energy: -105.213 flat angles C4'-P-C4' energy: -121.085 flat angles P-C4'-P energy: -73.921 tors. eta vs tors. theta energy: -157.048 Dist. restrs. and SS energy: 16.983 (S_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: 47 Temperature: 0.900000 Total energy: -2559.345294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.345294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.763806 (E_RNA) where: Base-Base interactions energy: -1840.436 where: short stacking energy: -747.409 Base-Backbone interact. energy: -0.358 local terms energy: -720.969619 where: bonds (distance) C4'-P energy: -121.255 bonds (distance) P-C4' energy: -129.008 flat angles C4'-P-C4' energy: -152.778 flat angles P-C4'-P energy: -112.829 tors. eta vs tors. theta energy: -205.099 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: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2486.170567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.170567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.461563 (E_RNA) where: Base-Base interactions energy: -1781.984 where: short stacking energy: -738.181 Base-Backbone interact. energy: -1.272 local terms energy: -705.205077 where: bonds (distance) C4'-P energy: -126.366 bonds (distance) P-C4' energy: -123.652 flat angles C4'-P-C4' energy: -155.888 flat angles P-C4'-P energy: -94.624 tors. eta vs tors. theta energy: -204.676 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2442.962242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.962242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.241158 (E_RNA) where: Base-Base interactions energy: -1763.124 where: short stacking energy: -739.116 Base-Backbone interact. energy: 1.013 local terms energy: -684.129995 where: bonds (distance) C4'-P energy: -108.726 bonds (distance) P-C4' energy: -121.283 flat angles C4'-P-C4' energy: -141.629 flat angles P-C4'-P energy: -95.266 tors. eta vs tors. theta energy: -217.225 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2387.978938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.978938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.848971 (E_RNA) where: Base-Base interactions energy: -1729.389 where: short stacking energy: -700.386 Base-Backbone interact. energy: -2.754 local terms energy: -661.706015 where: bonds (distance) C4'-P energy: -115.916 bonds (distance) P-C4' energy: -126.608 flat angles C4'-P-C4' energy: -140.379 flat angles P-C4'-P energy: -76.407 tors. eta vs tors. theta energy: -202.396 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2328.218972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.218972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.836747 (E_RNA) where: Base-Base interactions energy: -1692.634 where: short stacking energy: -726.277 Base-Backbone interact. energy: 1.873 local terms energy: -641.075710 where: bonds (distance) C4'-P energy: -92.556 bonds (distance) P-C4' energy: -117.175 flat angles C4'-P-C4' energy: -134.954 flat angles P-C4'-P energy: -88.814 tors. eta vs tors. theta energy: -207.577 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2323.709032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.709032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.644695 (E_RNA) where: Base-Base interactions energy: -1688.954 where: short stacking energy: -691.650 Base-Backbone interact. energy: -0.326 local terms energy: -639.364449 where: bonds (distance) C4'-P energy: -96.929 bonds (distance) P-C4' energy: -121.384 flat angles C4'-P-C4' energy: -131.495 flat angles P-C4'-P energy: -96.220 tors. eta vs tors. theta energy: -193.337 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -2219.118398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.118398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.171501 (E_RNA) where: Base-Base interactions energy: -1600.561 where: short stacking energy: -663.495 Base-Backbone interact. energy: 2.161 local terms energy: -624.771819 where: bonds (distance) C4'-P energy: -113.842 bonds (distance) P-C4' energy: -97.309 flat angles C4'-P-C4' energy: -139.394 flat angles P-C4'-P energy: -85.322 tors. eta vs tors. theta energy: -188.904 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -2126.185658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.185658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.371099 (E_RNA) where: Base-Base interactions energy: -1551.822 where: short stacking energy: -616.024 Base-Backbone interact. energy: 1.830 local terms energy: -579.378462 where: bonds (distance) C4'-P energy: -101.203 bonds (distance) P-C4' energy: -102.330 flat angles C4'-P-C4' energy: -136.249 flat angles P-C4'-P energy: -61.927 tors. eta vs tors. theta energy: -177.670 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -2002.297372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.297372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.980053 (E_RNA) where: Base-Base interactions energy: -1462.724 where: short stacking energy: -590.315 Base-Backbone interact. energy: 3.888 local terms energy: -563.143971 where: bonds (distance) C4'-P energy: -91.800 bonds (distance) P-C4' energy: -105.550 flat angles C4'-P-C4' energy: -123.147 flat angles P-C4'-P energy: -74.438 tors. eta vs tors. theta energy: -168.208 Dist. restrs. and SS energy: 19.683 (S_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: 47 Temperature: 1.350000 Total energy: -1946.714357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.714357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.699489 (E_RNA) where: Base-Base interactions energy: -1398.248 where: short stacking energy: -569.945 Base-Backbone interact. energy: -1.342 local terms energy: -559.109279 where: bonds (distance) C4'-P energy: -98.559 bonds (distance) P-C4' energy: -105.708 flat angles C4'-P-C4' energy: -115.769 flat angles P-C4'-P energy: -78.217 tors. eta vs tors. theta energy: -160.856 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2537.419269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.419269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.966296 (E_RNA) where: Base-Base interactions energy: -1822.994 where: short stacking energy: -734.315 Base-Backbone interact. energy: -1.340 local terms energy: -715.631931 where: bonds (distance) C4'-P energy: -139.349 bonds (distance) P-C4' energy: -126.936 flat angles C4'-P-C4' energy: -143.785 flat angles P-C4'-P energy: -95.721 tors. eta vs tors. theta energy: -209.840 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2503.213113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.213113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.749306 (E_RNA) where: Base-Base interactions energy: -1788.842 where: short stacking energy: -755.175 Base-Backbone interact. energy: -2.501 local terms energy: -713.406484 where: bonds (distance) C4'-P energy: -138.425 bonds (distance) P-C4' energy: -120.408 flat angles C4'-P-C4' energy: -147.399 flat angles P-C4'-P energy: -93.982 tors. eta vs tors. theta energy: -213.193 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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2426.383015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.383015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.878506 (E_RNA) where: Base-Base interactions energy: -1727.686 where: short stacking energy: -701.307 Base-Backbone interact. energy: -0.585 local terms energy: -702.606914 where: bonds (distance) C4'-P energy: -127.840 bonds (distance) P-C4' energy: -128.199 flat angles C4'-P-C4' energy: -137.751 flat angles P-C4'-P energy: -96.258 tors. eta vs tors. theta energy: -212.558 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2398.605295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.605295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.684663 (E_RNA) where: Base-Base interactions energy: -1719.998 where: short stacking energy: -716.664 Base-Backbone interact. energy: 0.145 local terms energy: -681.831397 where: bonds (distance) C4'-P energy: -102.087 bonds (distance) P-C4' energy: -133.323 flat angles C4'-P-C4' energy: -144.058 flat angles P-C4'-P energy: -95.436 tors. eta vs tors. theta energy: -206.927 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2348.232179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.232179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.384539 (E_RNA) where: Base-Base interactions energy: -1708.791 where: short stacking energy: -730.191 Base-Backbone interact. energy: -1.465 local terms energy: -641.128337 where: bonds (distance) C4'-P energy: -109.787 bonds (distance) P-C4' energy: -95.321 flat angles C4'-P-C4' energy: -134.628 flat angles P-C4'-P energy: -92.886 tors. eta vs tors. theta energy: -208.506 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -2288.792017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.792017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.165969 (E_RNA) where: Base-Base interactions energy: -1656.397 where: short stacking energy: -684.492 Base-Backbone interact. energy: 0.064 local terms energy: -634.833845 where: bonds (distance) C4'-P energy: -111.448 bonds (distance) P-C4' energy: -114.826 flat angles C4'-P-C4' energy: -135.452 flat angles P-C4'-P energy: -70.681 tors. eta vs tors. theta energy: -202.426 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -2179.466840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.466840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.312409 (E_RNA) where: Base-Base interactions energy: -1565.462 where: short stacking energy: -636.636 Base-Backbone interact. energy: 0.997 local terms energy: -618.847441 where: bonds (distance) C4'-P energy: -106.360 bonds (distance) P-C4' energy: -107.624 flat angles C4'-P-C4' energy: -138.498 flat angles P-C4'-P energy: -77.713 tors. eta vs tors. theta energy: -188.652 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: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -2145.988189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.988189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.703500 (E_RNA) where: Base-Base interactions energy: -1564.541 where: short stacking energy: -638.101 Base-Backbone interact. energy: 0.093 local terms energy: -586.255545 where: bonds (distance) C4'-P energy: -105.546 bonds (distance) P-C4' energy: -95.625 flat angles C4'-P-C4' energy: -126.108 flat angles P-C4'-P energy: -81.826 tors. eta vs tors. theta energy: -177.151 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -2078.790822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.790822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.898384 (E_RNA) where: Base-Base interactions energy: -1497.258 where: short stacking energy: -633.528 Base-Backbone interact. energy: 4.141 local terms energy: -597.780861 where: bonds (distance) C4'-P energy: -95.944 bonds (distance) P-C4' energy: -105.765 flat angles C4'-P-C4' energy: -128.844 flat angles P-C4'-P energy: -86.962 tors. eta vs tors. theta energy: -180.265 Dist. restrs. and SS energy: 12.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1931.363338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.363338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.121049 (E_RNA) where: Base-Base interactions energy: -1411.270 where: short stacking energy: -591.348 Base-Backbone interact. energy: -4.054 local terms energy: -524.797787 where: bonds (distance) C4'-P energy: -80.676 bonds (distance) P-C4' energy: -98.884 flat angles C4'-P-C4' energy: -118.760 flat angles P-C4'-P energy: -71.726 tors. eta vs tors. theta energy: -154.752 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2520.711303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.711303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.565153 (E_RNA) where: Base-Base interactions energy: -1800.098 where: short stacking energy: -720.392 Base-Backbone interact. energy: 0.227 local terms energy: -724.694501 where: bonds (distance) C4'-P energy: -134.970 bonds (distance) P-C4' energy: -133.959 flat angles C4'-P-C4' energy: -149.141 flat angles P-C4'-P energy: -100.438 tors. eta vs tors. theta energy: -206.187 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2447.774620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.774620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.699911 (E_RNA) where: Base-Base interactions energy: -1739.520 where: short stacking energy: -724.437 Base-Backbone interact. energy: 2.423 local terms energy: -712.603452 where: bonds (distance) C4'-P energy: -124.996 bonds (distance) P-C4' energy: -129.791 flat angles C4'-P-C4' energy: -155.710 flat angles P-C4'-P energy: -94.571 tors. eta vs tors. theta energy: -207.535 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2425.287510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.287510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.526260 (E_RNA) where: Base-Base interactions energy: -1729.756 where: short stacking energy: -716.841 Base-Backbone interact. energy: 2.585 local terms energy: -702.354586 where: bonds (distance) C4'-P energy: -120.702 bonds (distance) P-C4' energy: -126.570 flat angles C4'-P-C4' energy: -145.552 flat angles P-C4'-P energy: -106.393 tors. eta vs tors. theta energy: -203.137 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2419.829750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.829750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.095505 (E_RNA) where: Base-Base interactions energy: -1747.899 where: short stacking energy: -715.914 Base-Backbone interact. energy: -0.598 local terms energy: -675.597766 where: bonds (distance) C4'-P energy: -119.582 bonds (distance) P-C4' energy: -123.866 flat angles C4'-P-C4' energy: -145.567 flat angles P-C4'-P energy: -87.395 tors. eta vs tors. theta energy: -199.188 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: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2336.845466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.845466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.729179 (E_RNA) where: Base-Base interactions energy: -1668.495 where: short stacking energy: -708.194 Base-Backbone interact. energy: -1.810 local terms energy: -671.423685 where: bonds (distance) C4'-P energy: -102.916 bonds (distance) P-C4' energy: -119.408 flat angles C4'-P-C4' energy: -148.684 flat angles P-C4'-P energy: -84.553 tors. eta vs tors. theta energy: -215.863 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2294.939496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.939496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.265457 (E_RNA) where: Base-Base interactions energy: -1657.032 where: short stacking energy: -672.814 Base-Backbone interact. energy: -3.748 local terms energy: -638.486076 where: bonds (distance) C4'-P energy: -111.016 bonds (distance) P-C4' energy: -103.704 flat angles C4'-P-C4' energy: -138.899 flat angles P-C4'-P energy: -82.195 tors. eta vs tors. theta energy: -202.672 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2184.985278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.985278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.569232 (E_RNA) where: Base-Base interactions energy: -1570.433 where: short stacking energy: -641.586 Base-Backbone interact. energy: -4.429 local terms energy: -614.707541 where: bonds (distance) C4'-P energy: -112.326 bonds (distance) P-C4' energy: -85.809 flat angles C4'-P-C4' energy: -143.682 flat angles P-C4'-P energy: -94.149 tors. eta vs tors. theta energy: -178.741 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -2107.926021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.926021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.284317 (E_RNA) where: Base-Base interactions energy: -1518.719 where: short stacking energy: -607.387 Base-Backbone interact. energy: -0.795 local terms energy: -593.769519 where: bonds (distance) C4'-P energy: -107.930 bonds (distance) P-C4' energy: -115.876 flat angles C4'-P-C4' energy: -114.339 flat angles P-C4'-P energy: -87.344 tors. eta vs tors. theta energy: -168.281 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -2013.141265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.141265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.887713 (E_RNA) where: Base-Base interactions energy: -1470.232 where: short stacking energy: -605.061 Base-Backbone interact. energy: -1.418 local terms energy: -554.237624 where: bonds (distance) C4'-P energy: -94.937 bonds (distance) P-C4' energy: -108.470 flat angles C4'-P-C4' energy: -118.472 flat angles P-C4'-P energy: -67.172 tors. eta vs tors. theta energy: -165.187 Dist. restrs. and SS energy: 12.746 (S_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: 49 Temperature: 1.350000 Total energy: -2004.401222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.401222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.709791 (E_RNA) where: Base-Base interactions energy: -1441.673 where: short stacking energy: -584.001 Base-Backbone interact. energy: -3.413 local terms energy: -568.623776 where: bonds (distance) C4'-P energy: -112.643 bonds (distance) P-C4' energy: -98.994 flat angles C4'-P-C4' energy: -121.072 flat angles P-C4'-P energy: -80.146 tors. eta vs tors. theta energy: -155.769 Dist. restrs. and SS energy: 9.309 (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: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2547.225019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.225019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.677286 (E_RNA) where: Base-Base interactions energy: -1812.641 where: short stacking energy: -728.307 Base-Backbone interact. energy: -2.190 local terms energy: -734.846149 where: bonds (distance) C4'-P energy: -122.723 bonds (distance) P-C4' energy: -140.785 flat angles C4'-P-C4' energy: -155.318 flat angles P-C4'-P energy: -107.978 tors. eta vs tors. theta energy: -208.042 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2445.055663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.055663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.391235 (E_RNA) where: Base-Base interactions energy: -1732.398 where: short stacking energy: -733.854 Base-Backbone interact. energy: -0.599 local terms energy: -716.393646 where: bonds (distance) C4'-P energy: -130.320 bonds (distance) P-C4' energy: -138.288 flat angles C4'-P-C4' energy: -144.567 flat angles P-C4'-P energy: -91.985 tors. eta vs tors. theta energy: -211.233 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: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2480.125697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.125697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.434637 (E_RNA) where: Base-Base interactions energy: -1782.894 where: short stacking energy: -739.709 Base-Backbone interact. energy: -2.995 local terms energy: -697.545559 where: bonds (distance) C4'-P energy: -111.711 bonds (distance) P-C4' energy: -124.755 flat angles C4'-P-C4' energy: -150.780 flat angles P-C4'-P energy: -91.456 tors. eta vs tors. theta energy: -218.843 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2384.739749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.739749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.776824 (E_RNA) where: Base-Base interactions energy: -1704.696 where: short stacking energy: -732.999 Base-Backbone interact. energy: -2.149 local terms energy: -681.931354 where: bonds (distance) C4'-P energy: -125.892 bonds (distance) P-C4' energy: -102.058 flat angles C4'-P-C4' energy: -146.442 flat angles P-C4'-P energy: -95.281 tors. eta vs tors. theta energy: -212.258 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: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2338.580528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.580528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.426616 (E_RNA) where: Base-Base interactions energy: -1671.858 where: short stacking energy: -685.650 Base-Backbone interact. energy: -3.150 local terms energy: -670.419031 where: bonds (distance) C4'-P energy: -106.608 bonds (distance) P-C4' energy: -124.301 flat angles C4'-P-C4' energy: -133.203 flat angles P-C4'-P energy: -83.778 tors. eta vs tors. theta energy: -222.529 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2286.889124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.889124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.061464 (E_RNA) where: Base-Base interactions energy: -1613.889 where: short stacking energy: -662.711 Base-Backbone interact. energy: -2.208 local terms energy: -677.964807 where: bonds (distance) C4'-P energy: -109.144 bonds (distance) P-C4' energy: -124.846 flat angles C4'-P-C4' energy: -143.398 flat angles P-C4'-P energy: -106.671 tors. eta vs tors. theta energy: -193.905 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -2119.890307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.890307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.662347 (E_RNA) where: Base-Base interactions energy: -1536.594 where: short stacking energy: -631.424 Base-Backbone interact. energy: 6.906 local terms energy: -598.974058 where: bonds (distance) C4'-P energy: -93.141 bonds (distance) P-C4' energy: -114.200 flat angles C4'-P-C4' energy: -133.847 flat angles P-C4'-P energy: -83.175 tors. eta vs tors. theta energy: -174.611 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -2125.011404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.011404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.266638 (E_RNA) where: Base-Base interactions energy: -1531.106 where: short stacking energy: -610.606 Base-Backbone interact. energy: -1.987 local terms energy: -597.173684 where: bonds (distance) C4'-P energy: -120.089 bonds (distance) P-C4' energy: -101.157 flat angles C4'-P-C4' energy: -123.387 flat angles P-C4'-P energy: -79.845 tors. eta vs tors. theta energy: -172.696 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -2047.414851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.414851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.845696 (E_RNA) where: Base-Base interactions energy: -1461.891 where: short stacking energy: -594.981 Base-Backbone interact. energy: -1.038 local terms energy: -602.916952 where: bonds (distance) C4'-P energy: -122.825 bonds (distance) P-C4' energy: -103.782 flat angles C4'-P-C4' energy: -125.445 flat angles P-C4'-P energy: -73.661 tors. eta vs tors. theta energy: -177.203 Dist. restrs. and SS energy: 18.431 (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: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1963.134304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.134304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.691573 (E_RNA) where: Base-Base interactions energy: -1426.002 where: short stacking energy: -594.087 Base-Backbone interact. energy: 2.560 local terms energy: -549.249471 where: bonds (distance) C4'-P energy: -83.885 bonds (distance) P-C4' energy: -97.805 flat angles C4'-P-C4' energy: -124.062 flat angles P-C4'-P energy: -79.217 tors. eta vs tors. theta energy: -164.280 Dist. restrs. and SS energy: 9.557 (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: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2541.805802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.805802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.863108 (E_RNA) where: Base-Base interactions energy: -1809.529 where: short stacking energy: -737.837 Base-Backbone interact. energy: -2.329 local terms energy: -732.005162 where: bonds (distance) C4'-P energy: -125.267 bonds (distance) P-C4' energy: -132.869 flat angles C4'-P-C4' energy: -148.893 flat angles P-C4'-P energy: -114.183 tors. eta vs tors. theta energy: -210.793 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2511.769842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.769842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.764381 (E_RNA) where: Base-Base interactions energy: -1777.909 where: short stacking energy: -734.363 Base-Backbone interact. energy: -2.235 local terms energy: -734.620060 where: bonds (distance) C4'-P energy: -116.635 bonds (distance) P-C4' energy: -138.709 flat angles C4'-P-C4' energy: -160.343 flat angles P-C4'-P energy: -97.276 tors. eta vs tors. theta energy: -221.657 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2394.263993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.263993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.375516 (E_RNA) where: Base-Base interactions energy: -1725.622 where: short stacking energy: -697.350 Base-Backbone interact. energy: -1.447 local terms energy: -669.306932 where: bonds (distance) C4'-P energy: -105.809 bonds (distance) P-C4' energy: -126.807 flat angles C4'-P-C4' energy: -145.484 flat angles P-C4'-P energy: -96.206 tors. eta vs tors. theta energy: -195.001 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2399.738635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.738635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.996234 (E_RNA) where: Base-Base interactions energy: -1742.095 where: short stacking energy: -730.254 Base-Backbone interact. energy: -2.371 local terms energy: -661.530649 where: bonds (distance) C4'-P energy: -110.712 bonds (distance) P-C4' energy: -102.328 flat angles C4'-P-C4' energy: -135.867 flat angles P-C4'-P energy: -100.126 tors. eta vs tors. theta energy: -212.498 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2333.016291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.016291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.841549 (E_RNA) where: Base-Base interactions energy: -1704.993 where: short stacking energy: -729.599 Base-Backbone interact. energy: 0.751 local terms energy: -633.599532 where: bonds (distance) C4'-P energy: -96.641 bonds (distance) P-C4' energy: -118.219 flat angles C4'-P-C4' energy: -130.630 flat angles P-C4'-P energy: -73.426 tors. eta vs tors. theta energy: -214.684 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2285.171086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.171086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.833507 (E_RNA) where: Base-Base interactions energy: -1637.476 where: short stacking energy: -674.711 Base-Backbone interact. energy: -2.382 local terms energy: -648.975092 where: bonds (distance) C4'-P energy: -103.794 bonds (distance) P-C4' energy: -116.531 flat angles C4'-P-C4' energy: -144.314 flat angles P-C4'-P energy: -92.743 tors. eta vs tors. theta energy: -191.593 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -2191.153394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.153394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.975808 (E_RNA) where: Base-Base interactions energy: -1613.265 where: short stacking energy: -649.227 Base-Backbone interact. energy: -0.034 local terms energy: -581.677546 where: bonds (distance) C4'-P energy: -100.692 bonds (distance) P-C4' energy: -90.299 flat angles C4'-P-C4' energy: -122.783 flat angles P-C4'-P energy: -87.805 tors. eta vs tors. theta energy: -180.099 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: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -2044.372847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.372847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.419193 (E_RNA) where: Base-Base interactions energy: -1506.044 where: short stacking energy: -600.336 Base-Backbone interact. energy: 1.405 local terms energy: -555.780968 where: bonds (distance) C4'-P energy: -88.739 bonds (distance) P-C4' energy: -96.093 flat angles C4'-P-C4' energy: -136.477 flat angles P-C4'-P energy: -73.174 tors. eta vs tors. theta energy: -161.298 Dist. restrs. and SS energy: 16.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -2052.138239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.138239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.187064 (E_RNA) where: Base-Base interactions energy: -1473.871 where: short stacking energy: -621.156 Base-Backbone interact. energy: 1.305 local terms energy: -584.620847 where: bonds (distance) C4'-P energy: -98.167 bonds (distance) P-C4' energy: -84.473 flat angles C4'-P-C4' energy: -117.852 flat angles P-C4'-P energy: -93.747 tors. eta vs tors. theta energy: -190.381 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -2001.566433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.566433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.875008 (E_RNA) where: Base-Base interactions energy: -1433.918 where: short stacking energy: -582.391 Base-Backbone interact. energy: -0.113 local terms energy: -581.843212 where: bonds (distance) C4'-P energy: -99.729 bonds (distance) P-C4' energy: -101.986 flat angles C4'-P-C4' energy: -128.730 flat angles P-C4'-P energy: -81.309 tors. eta vs tors. theta energy: -170.090 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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2516.351275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.351275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.577565 (E_RNA) where: Base-Base interactions energy: -1805.566 where: short stacking energy: -730.420 Base-Backbone interact. energy: -0.925 local terms energy: -713.087189 where: bonds (distance) C4'-P energy: -127.720 bonds (distance) P-C4' energy: -131.145 flat angles C4'-P-C4' energy: -151.309 flat angles P-C4'-P energy: -96.934 tors. eta vs tors. theta energy: -205.980 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2515.127346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.127346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.717013 (E_RNA) where: Base-Base interactions energy: -1816.822 where: short stacking energy: -744.892 Base-Backbone interact. energy: -1.001 local terms energy: -700.893672 where: bonds (distance) C4'-P energy: -123.970 bonds (distance) P-C4' energy: -119.744 flat angles C4'-P-C4' energy: -140.073 flat angles P-C4'-P energy: -93.313 tors. eta vs tors. theta energy: -223.794 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2423.590474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.590474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.275716 (E_RNA) where: Base-Base interactions energy: -1717.114 where: short stacking energy: -702.928 Base-Backbone interact. energy: -1.383 local terms energy: -710.778276 where: bonds (distance) C4'-P energy: -118.759 bonds (distance) P-C4' energy: -127.013 flat angles C4'-P-C4' energy: -152.646 flat angles P-C4'-P energy: -105.057 tors. eta vs tors. theta energy: -207.303 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2372.610951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.610951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.527279 (E_RNA) where: Base-Base interactions energy: -1695.820 where: short stacking energy: -710.853 Base-Backbone interact. energy: -2.735 local terms energy: -676.971946 where: bonds (distance) C4'-P energy: -99.306 bonds (distance) P-C4' energy: -129.843 flat angles C4'-P-C4' energy: -141.959 flat angles P-C4'-P energy: -100.766 tors. eta vs tors. theta energy: -205.098 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2303.978796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.978796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.252441 (E_RNA) where: Base-Base interactions energy: -1673.979 where: short stacking energy: -692.140 Base-Backbone interact. energy: 0.096 local terms energy: -634.369903 where: bonds (distance) C4'-P energy: -105.538 bonds (distance) P-C4' energy: -104.582 flat angles C4'-P-C4' energy: -132.670 flat angles P-C4'-P energy: -91.814 tors. eta vs tors. theta energy: -199.766 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2240.660665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.660665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.131758 (E_RNA) where: Base-Base interactions energy: -1632.530 where: short stacking energy: -670.962 Base-Backbone interact. energy: 3.853 local terms energy: -617.455042 where: bonds (distance) C4'-P energy: -107.955 bonds (distance) P-C4' energy: -110.040 flat angles C4'-P-C4' energy: -137.654 flat angles P-C4'-P energy: -72.364 tors. eta vs tors. theta energy: -189.442 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: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -2196.734411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.734411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.218517 (E_RNA) where: Base-Base interactions energy: -1566.765 where: short stacking energy: -619.453 Base-Backbone interact. energy: 1.344 local terms energy: -635.796918 where: bonds (distance) C4'-P energy: -114.543 bonds (distance) P-C4' energy: -122.288 flat angles C4'-P-C4' energy: -136.902 flat angles P-C4'-P energy: -90.024 tors. eta vs tors. theta energy: -172.040 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -2125.111268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.111268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.600329 (E_RNA) where: Base-Base interactions energy: -1521.427 where: short stacking energy: -605.231 Base-Backbone interact. energy: 0.245 local terms energy: -617.418078 where: bonds (distance) C4'-P energy: -92.880 bonds (distance) P-C4' energy: -122.158 flat angles C4'-P-C4' energy: -123.420 flat angles P-C4'-P energy: -96.621 tors. eta vs tors. theta energy: -182.338 Dist. restrs. and SS energy: 13.489 (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: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -2040.738672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.738672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.483530 (E_RNA) where: Base-Base interactions energy: -1482.113 where: short stacking energy: -588.413 Base-Backbone interact. energy: -6.960 local terms energy: -562.411409 where: bonds (distance) C4'-P energy: -96.086 bonds (distance) P-C4' energy: -112.615 flat angles C4'-P-C4' energy: -117.867 flat angles P-C4'-P energy: -66.413 tors. eta vs tors. theta energy: -169.431 Dist. restrs. and SS energy: 10.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1991.262981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.262981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.102742 (E_RNA) where: Base-Base interactions energy: -1439.242 where: short stacking energy: -601.313 Base-Backbone interact. energy: -1.750 local terms energy: -557.110409 where: bonds (distance) C4'-P energy: -113.231 bonds (distance) P-C4' energy: -77.360 flat angles C4'-P-C4' energy: -124.689 flat angles P-C4'-P energy: -66.861 tors. eta vs tors. theta energy: -174.970 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2515.757040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.757040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.293044 (E_RNA) where: Base-Base interactions energy: -1823.115 where: short stacking energy: -737.237 Base-Backbone interact. energy: -1.142 local terms energy: -693.036253 where: bonds (distance) C4'-P energy: -111.440 bonds (distance) P-C4' energy: -118.874 flat angles C4'-P-C4' energy: -142.531 flat angles P-C4'-P energy: -106.035 tors. eta vs tors. theta energy: -214.156 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2515.305039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.305039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.155220 (E_RNA) where: Base-Base interactions energy: -1800.365 where: short stacking energy: -743.192 Base-Backbone interact. energy: -2.805 local terms energy: -716.985215 where: bonds (distance) C4'-P energy: -125.879 bonds (distance) P-C4' energy: -131.913 flat angles C4'-P-C4' energy: -145.569 flat angles P-C4'-P energy: -97.302 tors. eta vs tors. theta energy: -216.321 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2457.730999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.730999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.420628 (E_RNA) where: Base-Base interactions energy: -1740.981 where: short stacking energy: -743.121 Base-Backbone interact. energy: -0.162 local terms energy: -721.278313 where: bonds (distance) C4'-P energy: -124.066 bonds (distance) P-C4' energy: -132.891 flat angles C4'-P-C4' energy: -147.953 flat angles P-C4'-P energy: -92.289 tors. eta vs tors. theta energy: -224.078 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2376.463145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.463145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.987139 (E_RNA) where: Base-Base interactions energy: -1692.452 where: short stacking energy: -696.998 Base-Backbone interact. energy: 0.282 local terms energy: -685.816539 where: bonds (distance) C4'-P energy: -128.335 bonds (distance) P-C4' energy: -110.806 flat angles C4'-P-C4' energy: -134.624 flat angles P-C4'-P energy: -98.254 tors. eta vs tors. theta energy: -213.796 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2317.929267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.929267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.540057 (E_RNA) where: Base-Base interactions energy: -1647.028 where: short stacking energy: -700.718 Base-Backbone interact. energy: 0.403 local terms energy: -677.914667 where: bonds (distance) C4'-P energy: -114.547 bonds (distance) P-C4' energy: -128.489 flat angles C4'-P-C4' energy: -133.799 flat angles P-C4'-P energy: -95.357 tors. eta vs tors. theta energy: -205.723 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2252.854939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.854939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.936938 (E_RNA) where: Base-Base interactions energy: -1617.522 where: short stacking energy: -673.104 Base-Backbone interact. energy: -2.973 local terms energy: -641.442691 where: bonds (distance) C4'-P energy: -113.896 bonds (distance) P-C4' energy: -109.503 flat angles C4'-P-C4' energy: -124.913 flat angles P-C4'-P energy: -91.500 tors. eta vs tors. theta energy: -201.631 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -2168.425443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.425443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.503704 (E_RNA) where: Base-Base interactions energy: -1533.382 where: short stacking energy: -633.230 Base-Backbone interact. energy: 1.876 local terms energy: -649.997939 where: bonds (distance) C4'-P energy: -118.699 bonds (distance) P-C4' energy: -114.469 flat angles C4'-P-C4' energy: -150.019 flat angles P-C4'-P energy: -92.267 tors. eta vs tors. theta energy: -174.543 Dist. restrs. and SS energy: 13.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -2079.561678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.561678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.796723 (E_RNA) where: Base-Base interactions energy: -1491.619 where: short stacking energy: -609.552 Base-Backbone interact. energy: -0.244 local terms energy: -599.933372 where: bonds (distance) C4'-P energy: -88.283 bonds (distance) P-C4' energy: -129.342 flat angles C4'-P-C4' energy: -122.705 flat angles P-C4'-P energy: -81.241 tors. eta vs tors. theta energy: -178.363 Dist. restrs. and SS energy: 12.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -2051.629289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.629289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.505437 (E_RNA) where: Base-Base interactions energy: -1475.366 where: short stacking energy: -640.419 Base-Backbone interact. energy: 5.144 local terms energy: -594.283956 where: bonds (distance) C4'-P energy: -111.324 bonds (distance) P-C4' energy: -110.151 flat angles C4'-P-C4' energy: -129.455 flat angles P-C4'-P energy: -69.511 tors. eta vs tors. theta energy: -173.843 Dist. restrs. and SS energy: 12.876 (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: 53 Temperature: 1.350000 Total energy: -2004.870368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.870368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.428947 (E_RNA) where: Base-Base interactions energy: -1468.943 where: short stacking energy: -582.752 Base-Backbone interact. energy: -0.405 local terms energy: -540.080618 where: bonds (distance) C4'-P energy: -97.912 bonds (distance) P-C4' energy: -110.757 flat angles C4'-P-C4' energy: -108.014 flat angles P-C4'-P energy: -59.443 tors. eta vs tors. theta energy: -163.955 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2533.756725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.756725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.461833 (E_RNA) where: Base-Base interactions energy: -1804.859 where: short stacking energy: -749.246 Base-Backbone interact. energy: -1.059 local terms energy: -730.543056 where: bonds (distance) C4'-P energy: -134.972 bonds (distance) P-C4' energy: -131.129 flat angles C4'-P-C4' energy: -160.243 flat angles P-C4'-P energy: -96.530 tors. eta vs tors. theta energy: -207.669 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2486.611471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.611471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.883522 (E_RNA) where: Base-Base interactions energy: -1762.128 where: short stacking energy: -731.683 Base-Backbone interact. energy: -4.417 local terms energy: -722.338319 where: bonds (distance) C4'-P energy: -131.469 bonds (distance) P-C4' energy: -126.387 flat angles C4'-P-C4' energy: -141.553 flat angles P-C4'-P energy: -103.726 tors. eta vs tors. theta energy: -219.205 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2444.833237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.833237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.394946 (E_RNA) where: Base-Base interactions energy: -1746.270 where: short stacking energy: -723.312 Base-Backbone interact. energy: 5.193 local terms energy: -707.318330 where: bonds (distance) C4'-P energy: -135.309 bonds (distance) P-C4' energy: -118.137 flat angles C4'-P-C4' energy: -149.505 flat angles P-C4'-P energy: -97.155 tors. eta vs tors. theta energy: -207.212 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2413.403724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.403724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.044951 (E_RNA) where: Base-Base interactions energy: -1704.962 where: short stacking energy: -709.569 Base-Backbone interact. energy: 0.230 local terms energy: -712.312728 where: bonds (distance) C4'-P energy: -116.254 bonds (distance) P-C4' energy: -121.188 flat angles C4'-P-C4' energy: -151.019 flat angles P-C4'-P energy: -109.625 tors. eta vs tors. theta energy: -214.228 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2305.492508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.492508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.349522 (E_RNA) where: Base-Base interactions energy: -1661.355 where: short stacking energy: -719.052 Base-Backbone interact. energy: -0.602 local terms energy: -649.393019 where: bonds (distance) C4'-P energy: -121.064 bonds (distance) P-C4' energy: -104.910 flat angles C4'-P-C4' energy: -136.734 flat angles P-C4'-P energy: -87.706 tors. eta vs tors. theta energy: -198.979 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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2243.031840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.031840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.069752 (E_RNA) where: Base-Base interactions energy: -1596.155 where: short stacking energy: -661.873 Base-Backbone interact. energy: -2.301 local terms energy: -655.614528 where: bonds (distance) C4'-P energy: -115.127 bonds (distance) P-C4' energy: -126.393 flat angles C4'-P-C4' energy: -133.630 flat angles P-C4'-P energy: -88.716 tors. eta vs tors. theta energy: -191.749 Dist. restrs. and SS energy: 11.038 (S_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: 54 Temperature: 1.200000 Total energy: -2195.112239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.112239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.822166 (E_RNA) where: Base-Base interactions energy: -1579.797 where: short stacking energy: -640.477 Base-Backbone interact. energy: -0.009 local terms energy: -619.016698 where: bonds (distance) C4'-P energy: -111.199 bonds (distance) P-C4' energy: -120.397 flat angles C4'-P-C4' energy: -129.076 flat angles P-C4'-P energy: -88.683 tors. eta vs tors. theta energy: -169.663 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: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -2115.295417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.295417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.060139 (E_RNA) where: Base-Base interactions energy: -1546.882 where: short stacking energy: -649.573 Base-Backbone interact. energy: 0.622 local terms energy: -578.799900 where: bonds (distance) C4'-P energy: -110.828 bonds (distance) P-C4' energy: -88.440 flat angles C4'-P-C4' energy: -132.679 flat angles P-C4'-P energy: -71.067 tors. eta vs tors. theta energy: -175.785 Dist. restrs. and SS energy: 9.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -2031.762888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.762888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.900303 (E_RNA) where: Base-Base interactions energy: -1503.024 where: short stacking energy: -607.684 Base-Backbone interact. energy: -1.186 local terms energy: -535.690061 where: bonds (distance) C4'-P energy: -95.422 bonds (distance) P-C4' energy: -94.179 flat angles C4'-P-C4' energy: -110.725 flat angles P-C4'-P energy: -81.042 tors. eta vs tors. theta energy: -154.322 Dist. restrs. and SS energy: 8.137 (S_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: 54 Temperature: 1.350000 Total energy: -2014.342575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.342575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.955197 (E_RNA) where: Base-Base interactions energy: -1467.232 where: short stacking energy: -603.149 Base-Backbone interact. energy: -1.463 local terms energy: -552.260651 where: bonds (distance) C4'-P energy: -92.284 bonds (distance) P-C4' energy: -105.266 flat angles C4'-P-C4' energy: -114.411 flat angles P-C4'-P energy: -69.467 tors. eta vs tors. theta energy: -170.834 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2532.481930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.481930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.205764 (E_RNA) where: Base-Base interactions energy: -1802.711 where: short stacking energy: -753.167 Base-Backbone interact. energy: -1.398 local terms energy: -731.097108 where: bonds (distance) C4'-P energy: -135.693 bonds (distance) P-C4' energy: -133.756 flat angles C4'-P-C4' energy: -148.156 flat angles P-C4'-P energy: -99.572 tors. eta vs tors. theta energy: -213.921 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2515.896382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.896382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.128832 (E_RNA) where: Base-Base interactions energy: -1803.744 where: short stacking energy: -734.388 Base-Backbone interact. energy: -3.034 local terms energy: -712.350842 where: bonds (distance) C4'-P energy: -132.366 bonds (distance) P-C4' energy: -121.651 flat angles C4'-P-C4' energy: -147.681 flat angles P-C4'-P energy: -95.302 tors. eta vs tors. theta energy: -215.351 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2466.389067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.389067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.065991 (E_RNA) where: Base-Base interactions energy: -1771.935 where: short stacking energy: -734.530 Base-Backbone interact. energy: 1.901 local terms energy: -700.032612 where: bonds (distance) C4'-P energy: -134.783 bonds (distance) P-C4' energy: -123.893 flat angles C4'-P-C4' energy: -141.831 flat angles P-C4'-P energy: -89.584 tors. eta vs tors. theta energy: -209.941 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2378.081645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.081645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.789399 (E_RNA) where: Base-Base interactions energy: -1711.677 where: short stacking energy: -721.605 Base-Backbone interact. energy: -3.105 local terms energy: -667.007630 where: bonds (distance) C4'-P energy: -92.806 bonds (distance) P-C4' energy: -122.894 flat angles C4'-P-C4' energy: -135.256 flat angles P-C4'-P energy: -105.068 tors. eta vs tors. theta energy: -210.984 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: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2278.813139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.813139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.829197 (E_RNA) where: Base-Base interactions energy: -1603.094 where: short stacking energy: -643.765 Base-Backbone interact. energy: -1.965 local terms energy: -678.770082 where: bonds (distance) C4'-P energy: -128.538 bonds (distance) P-C4' energy: -110.880 flat angles C4'-P-C4' energy: -139.179 flat angles P-C4'-P energy: -105.113 tors. eta vs tors. theta energy: -195.060 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -2245.573403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.573403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.885012 (E_RNA) where: Base-Base interactions energy: -1625.259 where: short stacking energy: -656.988 Base-Backbone interact. energy: -1.230 local terms energy: -628.396118 where: bonds (distance) C4'-P energy: -118.900 bonds (distance) P-C4' energy: -111.785 flat angles C4'-P-C4' energy: -127.977 flat angles P-C4'-P energy: -87.409 tors. eta vs tors. theta energy: -182.325 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2203.013582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.013582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.653589 (E_RNA) where: Base-Base interactions energy: -1567.367 where: short stacking energy: -622.444 Base-Backbone interact. energy: 0.265 local terms energy: -638.551881 where: bonds (distance) C4'-P energy: -124.537 bonds (distance) P-C4' energy: -103.648 flat angles C4'-P-C4' energy: -145.063 flat angles P-C4'-P energy: -79.354 tors. eta vs tors. theta energy: -185.949 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -2112.176072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.176072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.950406 (E_RNA) where: Base-Base interactions energy: -1543.391 where: short stacking energy: -621.323 Base-Backbone interact. energy: 1.628 local terms energy: -575.187848 where: bonds (distance) C4'-P energy: -96.759 bonds (distance) P-C4' energy: -105.055 flat angles C4'-P-C4' energy: -125.381 flat angles P-C4'-P energy: -77.918 tors. eta vs tors. theta energy: -170.075 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: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -2053.125342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.125342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.591991 (E_RNA) where: Base-Base interactions energy: -1503.368 where: short stacking energy: -617.355 Base-Backbone interact. energy: -1.697 local terms energy: -557.527181 where: bonds (distance) C4'-P energy: -89.487 bonds (distance) P-C4' energy: -93.776 flat angles C4'-P-C4' energy: -133.113 flat angles P-C4'-P energy: -72.116 tors. eta vs tors. theta energy: -169.034 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1991.982298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.982298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.616740 (E_RNA) where: Base-Base interactions energy: -1453.259 where: short stacking energy: -595.330 Base-Backbone interact. energy: 1.067 local terms energy: -549.424909 where: bonds (distance) C4'-P energy: -88.047 bonds (distance) P-C4' energy: -101.477 flat angles C4'-P-C4' energy: -120.071 flat angles P-C4'-P energy: -72.645 tors. eta vs tors. theta energy: -167.185 Dist. restrs. and SS energy: 9.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2553.172775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.172775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.528118 (E_RNA) where: Base-Base interactions energy: -1799.195 where: short stacking energy: -737.876 Base-Backbone interact. energy: -1.492 local terms energy: -755.840680 where: bonds (distance) C4'-P energy: -132.919 bonds (distance) P-C4' energy: -139.310 flat angles C4'-P-C4' energy: -146.864 flat angles P-C4'-P energy: -118.375 tors. eta vs tors. theta energy: -218.372 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: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2511.299543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.299543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.030689 (E_RNA) where: Base-Base interactions energy: -1814.920 where: short stacking energy: -762.836 Base-Backbone interact. energy: 0.166 local terms energy: -700.276347 where: bonds (distance) C4'-P energy: -129.687 bonds (distance) P-C4' energy: -108.268 flat angles C4'-P-C4' energy: -151.245 flat angles P-C4'-P energy: -89.530 tors. eta vs tors. theta energy: -221.546 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: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2459.973605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.973605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.133208 (E_RNA) where: Base-Base interactions energy: -1769.111 where: short stacking energy: -728.911 Base-Backbone interact. energy: -1.292 local terms energy: -691.730224 where: bonds (distance) C4'-P energy: -96.985 bonds (distance) P-C4' energy: -116.239 flat angles C4'-P-C4' energy: -152.179 flat angles P-C4'-P energy: -107.404 tors. eta vs tors. theta energy: -218.924 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2390.419032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.419032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.198862 (E_RNA) where: Base-Base interactions energy: -1694.910 where: short stacking energy: -707.571 Base-Backbone interact. energy: -1.964 local terms energy: -699.324471 where: bonds (distance) C4'-P energy: -125.457 bonds (distance) P-C4' energy: -119.223 flat angles C4'-P-C4' energy: -150.273 flat angles P-C4'-P energy: -93.271 tors. eta vs tors. theta energy: -211.100 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2306.146454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.146454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.913606 (E_RNA) where: Base-Base interactions energy: -1655.316 where: short stacking energy: -711.051 Base-Backbone interact. energy: -1.848 local terms energy: -651.749558 where: bonds (distance) C4'-P energy: -111.533 bonds (distance) P-C4' energy: -112.195 flat angles C4'-P-C4' energy: -138.607 flat angles P-C4'-P energy: -88.066 tors. eta vs tors. theta energy: -201.348 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2282.810432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.810432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.598976 (E_RNA) where: Base-Base interactions energy: -1660.853 where: short stacking energy: -677.636 Base-Backbone interact. energy: -0.645 local terms energy: -624.100836 where: bonds (distance) C4'-P energy: -101.280 bonds (distance) P-C4' energy: -124.470 flat angles C4'-P-C4' energy: -128.458 flat angles P-C4'-P energy: -81.118 tors. eta vs tors. theta energy: -188.775 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: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2154.734452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.734452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.280146 (E_RNA) where: Base-Base interactions energy: -1572.202 where: short stacking energy: -624.618 Base-Backbone interact. energy: -3.282 local terms energy: -586.796369 where: bonds (distance) C4'-P energy: -96.846 bonds (distance) P-C4' energy: -112.716 flat angles C4'-P-C4' energy: -140.757 flat angles P-C4'-P energy: -74.097 tors. eta vs tors. theta energy: -162.380 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -2092.124872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.124872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.109885 (E_RNA) where: Base-Base interactions energy: -1519.756 where: short stacking energy: -604.810 Base-Backbone interact. energy: 2.325 local terms energy: -577.678793 where: bonds (distance) C4'-P energy: -97.575 bonds (distance) P-C4' energy: -106.673 flat angles C4'-P-C4' energy: -114.966 flat angles P-C4'-P energy: -83.704 tors. eta vs tors. theta energy: -174.760 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: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -2030.242672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.242672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.903257 (E_RNA) where: Base-Base interactions energy: -1452.346 where: short stacking energy: -596.350 Base-Backbone interact. energy: 3.724 local terms energy: -589.280951 where: bonds (distance) C4'-P energy: -109.518 bonds (distance) P-C4' energy: -111.573 flat angles C4'-P-C4' energy: -136.710 flat angles P-C4'-P energy: -58.753 tors. eta vs tors. theta energy: -172.726 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: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1958.909023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.909023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.090731 (E_RNA) where: Base-Base interactions energy: -1427.076 where: short stacking energy: -583.151 Base-Backbone interact. energy: 2.492 local terms energy: -543.505926 where: bonds (distance) C4'-P energy: -87.998 bonds (distance) P-C4' energy: -102.533 flat angles C4'-P-C4' energy: -118.831 flat angles P-C4'-P energy: -79.093 tors. eta vs tors. theta energy: -155.051 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2548.775431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.775431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.198104 (E_RNA) where: Base-Base interactions energy: -1800.484 where: short stacking energy: -741.127 Base-Backbone interact. energy: 0.910 local terms energy: -753.624168 where: bonds (distance) C4'-P energy: -143.183 bonds (distance) P-C4' energy: -133.820 flat angles C4'-P-C4' energy: -154.984 flat angles P-C4'-P energy: -105.674 tors. eta vs tors. theta energy: -215.963 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: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2513.045959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.045959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.679676 (E_RNA) where: Base-Base interactions energy: -1811.506 where: short stacking energy: -778.114 Base-Backbone interact. energy: -0.463 local terms energy: -704.711087 where: bonds (distance) C4'-P energy: -126.695 bonds (distance) P-C4' energy: -126.086 flat angles C4'-P-C4' energy: -140.680 flat angles P-C4'-P energy: -85.135 tors. eta vs tors. theta energy: -226.115 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: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2484.347176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.347176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.136340 (E_RNA) where: Base-Base interactions energy: -1755.721 where: short stacking energy: -746.770 Base-Backbone interact. energy: -1.966 local terms energy: -728.449359 where: bonds (distance) C4'-P energy: -124.908 bonds (distance) P-C4' energy: -134.584 flat angles C4'-P-C4' energy: -150.467 flat angles P-C4'-P energy: -96.718 tors. eta vs tors. theta energy: -221.772 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2385.138829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.138829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.187292 (E_RNA) where: Base-Base interactions energy: -1704.665 where: short stacking energy: -722.094 Base-Backbone interact. energy: -0.349 local terms energy: -683.173486 where: bonds (distance) C4'-P energy: -100.798 bonds (distance) P-C4' energy: -117.028 flat angles C4'-P-C4' energy: -136.451 flat angles P-C4'-P energy: -110.042 tors. eta vs tors. theta energy: -218.854 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2323.726114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.726114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.012065 (E_RNA) where: Base-Base interactions energy: -1666.240 where: short stacking energy: -703.340 Base-Backbone interact. energy: -1.480 local terms energy: -659.292085 where: bonds (distance) C4'-P energy: -98.999 bonds (distance) P-C4' energy: -124.049 flat angles C4'-P-C4' energy: -137.847 flat angles P-C4'-P energy: -93.314 tors. eta vs tors. theta energy: -205.084 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: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2288.141339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.141339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.024829 (E_RNA) where: Base-Base interactions energy: -1647.302 where: short stacking energy: -664.345 Base-Backbone interact. energy: -0.472 local terms energy: -645.250916 where: bonds (distance) C4'-P energy: -99.138 bonds (distance) P-C4' energy: -135.103 flat angles C4'-P-C4' energy: -134.494 flat angles P-C4'-P energy: -78.640 tors. eta vs tors. theta energy: -197.876 Dist. restrs. and SS energy: 4.883 (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: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2256.718240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.718240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.079761 (E_RNA) where: Base-Base interactions energy: -1627.193 where: short stacking energy: -671.480 Base-Backbone interact. energy: 2.229 local terms energy: -642.116038 where: bonds (distance) C4'-P energy: -99.207 bonds (distance) P-C4' energy: -123.861 flat angles C4'-P-C4' energy: -134.818 flat angles P-C4'-P energy: -79.312 tors. eta vs tors. theta energy: -204.917 Dist. restrs. and SS energy: 10.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -2177.327947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.327947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.664842 (E_RNA) where: Base-Base interactions energy: -1568.473 where: short stacking energy: -631.999 Base-Backbone interact. energy: -2.111 local terms energy: -610.080711 where: bonds (distance) C4'-P energy: -104.446 bonds (distance) P-C4' energy: -102.343 flat angles C4'-P-C4' energy: -126.648 flat angles P-C4'-P energy: -92.110 tors. eta vs tors. theta energy: -184.534 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -2026.568808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.568808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.064244 (E_RNA) where: Base-Base interactions energy: -1476.242 where: short stacking energy: -602.100 Base-Backbone interact. energy: -1.455 local terms energy: -557.367151 where: bonds (distance) C4'-P energy: -66.070 bonds (distance) P-C4' energy: -119.213 flat angles C4'-P-C4' energy: -118.936 flat angles P-C4'-P energy: -90.743 tors. eta vs tors. theta energy: -162.405 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1963.117945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.117945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.511590 (E_RNA) where: Base-Base interactions energy: -1423.482 where: short stacking energy: -570.992 Base-Backbone interact. energy: -0.110 local terms energy: -545.919554 where: bonds (distance) C4'-P energy: -105.972 bonds (distance) P-C4' energy: -91.070 flat angles C4'-P-C4' energy: -128.155 flat angles P-C4'-P energy: -67.580 tors. eta vs tors. theta energy: -153.142 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2548.149803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.149803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.384061 (E_RNA) where: Base-Base interactions energy: -1822.393 where: short stacking energy: -762.434 Base-Backbone interact. energy: -2.753 local terms energy: -726.237528 where: bonds (distance) C4'-P energy: -121.011 bonds (distance) P-C4' energy: -140.295 flat angles C4'-P-C4' energy: -154.333 flat angles P-C4'-P energy: -102.251 tors. eta vs tors. theta energy: -208.348 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2512.312862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.312862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.480690 (E_RNA) where: Base-Base interactions energy: -1787.714 where: short stacking energy: -733.249 Base-Backbone interact. energy: -1.923 local terms energy: -724.843698 where: bonds (distance) C4'-P energy: -129.086 bonds (distance) P-C4' energy: -128.086 flat angles C4'-P-C4' energy: -150.047 flat angles P-C4'-P energy: -103.097 tors. eta vs tors. theta energy: -214.528 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2466.945923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.945923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.185011 (E_RNA) where: Base-Base interactions energy: -1763.467 where: short stacking energy: -744.517 Base-Backbone interact. energy: -0.153 local terms energy: -707.565461 where: bonds (distance) C4'-P energy: -113.241 bonds (distance) P-C4' energy: -114.687 flat angles C4'-P-C4' energy: -151.173 flat angles P-C4'-P energy: -105.001 tors. eta vs tors. theta energy: -223.463 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: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2377.904433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.904433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.751046 (E_RNA) where: Base-Base interactions energy: -1667.131 where: short stacking energy: -706.566 Base-Backbone interact. energy: -2.294 local terms energy: -712.325641 where: bonds (distance) C4'-P energy: -118.107 bonds (distance) P-C4' energy: -134.058 flat angles C4'-P-C4' energy: -146.160 flat angles P-C4'-P energy: -104.799 tors. eta vs tors. theta energy: -209.201 Dist. restrs. and SS energy: 3.847 (S_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: -2345.643470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.643470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.178471 (E_RNA) where: Base-Base interactions energy: -1689.490 where: short stacking energy: -716.648 Base-Backbone interact. energy: -2.092 local terms energy: -657.595770 where: bonds (distance) C4'-P energy: -114.311 bonds (distance) P-C4' energy: -122.628 flat angles C4'-P-C4' energy: -137.603 flat angles P-C4'-P energy: -73.854 tors. eta vs tors. theta energy: -209.200 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: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2261.412711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.412711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.295955 (E_RNA) where: Base-Base interactions energy: -1601.248 where: short stacking energy: -656.359 Base-Backbone interact. energy: -3.892 local terms energy: -660.155897 where: bonds (distance) C4'-P energy: -111.445 bonds (distance) P-C4' energy: -118.902 flat angles C4'-P-C4' energy: -146.734 flat angles P-C4'-P energy: -90.128 tors. eta vs tors. theta energy: -192.947 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2217.228541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.228541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.279147 (E_RNA) where: Base-Base interactions energy: -1578.472 where: short stacking energy: -636.055 Base-Backbone interact. energy: -0.680 local terms energy: -643.127817 where: bonds (distance) C4'-P energy: -124.939 bonds (distance) P-C4' energy: -114.045 flat angles C4'-P-C4' energy: -121.963 flat angles P-C4'-P energy: -90.888 tors. eta vs tors. theta energy: -191.292 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -2175.210111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.210111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.090282 (E_RNA) where: Base-Base interactions energy: -1581.815 where: short stacking energy: -653.166 Base-Backbone interact. energy: 2.239 local terms energy: -599.514562 where: bonds (distance) C4'-P energy: -103.028 bonds (distance) P-C4' energy: -102.956 flat angles C4'-P-C4' energy: -128.426 flat angles P-C4'-P energy: -73.037 tors. eta vs tors. theta energy: -192.067 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: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1972.529730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.529730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.307854 (E_RNA) where: Base-Base interactions energy: -1435.516 where: short stacking energy: -587.778 Base-Backbone interact. energy: -2.855 local terms energy: -545.936534 where: bonds (distance) C4'-P energy: -84.613 bonds (distance) P-C4' energy: -97.701 flat angles C4'-P-C4' energy: -120.592 flat angles P-C4'-P energy: -79.330 tors. eta vs tors. theta energy: -163.700 Dist. restrs. and SS energy: 11.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1932.807835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.807835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.603759 (E_RNA) where: Base-Base interactions energy: -1388.117 where: short stacking energy: -556.621 Base-Backbone interact. energy: -0.177 local terms energy: -557.310244 where: bonds (distance) C4'-P energy: -77.247 bonds (distance) P-C4' energy: -124.154 flat angles C4'-P-C4' energy: -125.218 flat angles P-C4'-P energy: -71.759 tors. eta vs tors. theta energy: -158.932 Dist. restrs. and SS energy: 12.796 (S_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: 59 Temperature: 0.900000 Total energy: -2534.342643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.342643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.466033 (E_RNA) where: Base-Base interactions energy: -1825.101 where: short stacking energy: -759.355 Base-Backbone interact. energy: -1.265 local terms energy: -711.100723 where: bonds (distance) C4'-P energy: -107.386 bonds (distance) P-C4' energy: -136.620 flat angles C4'-P-C4' energy: -159.279 flat angles P-C4'-P energy: -104.975 tors. eta vs tors. theta energy: -202.840 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: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2511.932859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.932859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.401895 (E_RNA) where: Base-Base interactions energy: -1784.029 where: short stacking energy: -745.646 Base-Backbone interact. energy: -2.351 local terms energy: -728.021308 where: bonds (distance) C4'-P energy: -124.774 bonds (distance) P-C4' energy: -130.893 flat angles C4'-P-C4' energy: -149.252 flat angles P-C4'-P energy: -105.713 tors. eta vs tors. theta energy: -217.390 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: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2471.856468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.856468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.398356 (E_RNA) where: Base-Base interactions energy: -1765.091 where: short stacking energy: -724.734 Base-Backbone interact. energy: -2.303 local terms energy: -707.004501 where: bonds (distance) C4'-P energy: -130.158 bonds (distance) P-C4' energy: -129.106 flat angles C4'-P-C4' energy: -136.837 flat angles P-C4'-P energy: -95.756 tors. eta vs tors. theta energy: -215.147 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2399.197590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.197590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.049344 (E_RNA) where: Base-Base interactions energy: -1720.386 where: short stacking energy: -724.768 Base-Backbone interact. energy: 0.938 local terms energy: -682.602232 where: bonds (distance) C4'-P energy: -123.576 bonds (distance) P-C4' energy: -115.984 flat angles C4'-P-C4' energy: -131.447 flat angles P-C4'-P energy: -104.966 tors. eta vs tors. theta energy: -206.630 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2348.238628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.238628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.590645 (E_RNA) where: Base-Base interactions energy: -1673.467 where: short stacking energy: -694.597 Base-Backbone interact. energy: -5.218 local terms energy: -673.905915 where: bonds (distance) C4'-P energy: -124.178 bonds (distance) P-C4' energy: -109.919 flat angles C4'-P-C4' energy: -141.560 flat angles P-C4'-P energy: -88.055 tors. eta vs tors. theta energy: -210.194 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: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2282.205535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.205535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.649512 (E_RNA) where: Base-Base interactions energy: -1622.020 where: short stacking energy: -675.594 Base-Backbone interact. energy: -1.793 local terms energy: -664.836858 where: bonds (distance) C4'-P energy: -114.986 bonds (distance) P-C4' energy: -122.466 flat angles C4'-P-C4' energy: -136.384 flat angles P-C4'-P energy: -94.537 tors. eta vs tors. theta energy: -196.465 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2200.757450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.757450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.180067 (E_RNA) where: Base-Base interactions energy: -1562.440 where: short stacking energy: -650.002 Base-Backbone interact. energy: -1.866 local terms energy: -640.874171 where: bonds (distance) C4'-P energy: -114.414 bonds (distance) P-C4' energy: -104.948 flat angles C4'-P-C4' energy: -131.605 flat angles P-C4'-P energy: -88.206 tors. eta vs tors. theta energy: -201.701 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -2147.562332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.562332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.730983 (E_RNA) where: Base-Base interactions energy: -1592.168 where: short stacking energy: -652.210 Base-Backbone interact. energy: 2.315 local terms energy: -561.878528 where: bonds (distance) C4'-P energy: -101.604 bonds (distance) P-C4' energy: -82.863 flat angles C4'-P-C4' energy: -128.816 flat angles P-C4'-P energy: -82.345 tors. eta vs tors. theta energy: -166.251 Dist. restrs. and SS energy: 4.169 (S_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: 59 Temperature: 1.300000 Total energy: -1973.080444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.080444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.638269 (E_RNA) where: Base-Base interactions energy: -1433.641 where: short stacking energy: -576.653 Base-Backbone interact. energy: -1.985 local terms energy: -550.012961 where: bonds (distance) C4'-P energy: -95.919 bonds (distance) P-C4' energy: -95.409 flat angles C4'-P-C4' energy: -124.700 flat angles P-C4'-P energy: -72.500 tors. eta vs tors. theta energy: -161.486 Dist. restrs. and SS energy: 12.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1987.776637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.776637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.332776 (E_RNA) where: Base-Base interactions energy: -1444.227 where: short stacking energy: -582.840 Base-Backbone interact. energy: 0.997 local terms energy: -556.103329 where: bonds (distance) C4'-P energy: -101.125 bonds (distance) P-C4' energy: -104.472 flat angles C4'-P-C4' energy: -116.633 flat angles P-C4'-P energy: -65.793 tors. eta vs tors. theta energy: -168.081 Dist. restrs. and SS energy: 11.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2500.814171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.814171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.859799 (E_RNA) where: Base-Base interactions energy: -1774.470 where: short stacking energy: -724.744 Base-Backbone interact. energy: 4.417 local terms energy: -732.807257 where: bonds (distance) C4'-P energy: -138.886 bonds (distance) P-C4' energy: -132.742 flat angles C4'-P-C4' energy: -150.718 flat angles P-C4'-P energy: -104.942 tors. eta vs tors. theta energy: -205.520 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2502.676265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.676265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.107361 (E_RNA) where: Base-Base interactions energy: -1783.836 where: short stacking energy: -757.427 Base-Backbone interact. energy: -1.993 local terms energy: -719.278072 where: bonds (distance) C4'-P energy: -125.098 bonds (distance) P-C4' energy: -127.567 flat angles C4'-P-C4' energy: -151.302 flat angles P-C4'-P energy: -98.467 tors. eta vs tors. theta energy: -216.845 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2466.478776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.478776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.049267 (E_RNA) where: Base-Base interactions energy: -1734.161 where: short stacking energy: -708.937 Base-Backbone interact. energy: -3.308 local terms energy: -731.580243 where: bonds (distance) C4'-P energy: -126.492 bonds (distance) P-C4' energy: -124.714 flat angles C4'-P-C4' energy: -158.757 flat angles P-C4'-P energy: -102.051 tors. eta vs tors. theta energy: -219.567 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2401.857625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.857625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.003232 (E_RNA) where: Base-Base interactions energy: -1733.165 where: short stacking energy: -703.470 Base-Backbone interact. energy: -1.922 local terms energy: -668.915810 where: bonds (distance) C4'-P energy: -128.065 bonds (distance) P-C4' energy: -113.188 flat angles C4'-P-C4' energy: -136.572 flat angles P-C4'-P energy: -84.772 tors. eta vs tors. theta energy: -206.319 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2323.348718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.348718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.773079 (E_RNA) where: Base-Base interactions energy: -1645.439 where: short stacking energy: -699.170 Base-Backbone interact. energy: -2.163 local terms energy: -682.171702 where: bonds (distance) C4'-P energy: -123.495 bonds (distance) P-C4' energy: -125.945 flat angles C4'-P-C4' energy: -149.013 flat angles P-C4'-P energy: -83.668 tors. eta vs tors. theta energy: -200.052 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2270.408338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.408338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.045753 (E_RNA) where: Base-Base interactions energy: -1633.370 where: short stacking energy: -668.805 Base-Backbone interact. energy: -1.127 local terms energy: -640.548423 where: bonds (distance) C4'-P energy: -106.008 bonds (distance) P-C4' energy: -95.249 flat angles C4'-P-C4' energy: -156.412 flat angles P-C4'-P energy: -89.063 tors. eta vs tors. theta energy: -193.816 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -2268.174806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.174806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.174537 (E_RNA) where: Base-Base interactions energy: -1613.966 where: short stacking energy: -672.796 Base-Backbone interact. energy: -2.730 local terms energy: -656.478398 where: bonds (distance) C4'-P energy: -110.388 bonds (distance) P-C4' energy: -104.918 flat angles C4'-P-C4' energy: -154.337 flat angles P-C4'-P energy: -88.566 tors. eta vs tors. theta energy: -198.270 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -2132.200272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.200272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.176554 (E_RNA) where: Base-Base interactions energy: -1539.178 where: short stacking energy: -633.322 Base-Backbone interact. energy: -3.060 local terms energy: -600.939369 where: bonds (distance) C4'-P energy: -86.776 bonds (distance) P-C4' energy: -124.018 flat angles C4'-P-C4' energy: -122.849 flat angles P-C4'-P energy: -82.692 tors. eta vs tors. theta energy: -184.606 Dist. restrs. and SS energy: 10.976 (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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -2005.958093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.958093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.053761 (E_RNA) where: Base-Base interactions energy: -1460.819 where: short stacking energy: -626.024 Base-Backbone interact. energy: -1.508 local terms energy: -554.726267 where: bonds (distance) C4'-P energy: -100.193 bonds (distance) P-C4' energy: -77.560 flat angles C4'-P-C4' energy: -124.598 flat angles P-C4'-P energy: -70.408 tors. eta vs tors. theta energy: -181.967 Dist. restrs. and SS energy: 11.096 (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: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1943.194704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.194704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.053785 (E_RNA) where: Base-Base interactions energy: -1398.868 where: short stacking energy: -575.671 Base-Backbone interact. energy: -1.762 local terms energy: -561.424145 where: bonds (distance) C4'-P energy: -93.565 bonds (distance) P-C4' energy: -96.869 flat angles C4'-P-C4' energy: -133.399 flat angles P-C4'-P energy: -67.266 tors. eta vs tors. theta energy: -170.325 Dist. restrs. and SS energy: 18.859 (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: 61 Temperature: 0.900000 Total energy: -2513.211080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.211080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.663122 (E_RNA) where: Base-Base interactions energy: -1804.935 where: short stacking energy: -743.301 Base-Backbone interact. energy: -1.946 local terms energy: -707.781416 where: bonds (distance) C4'-P energy: -131.025 bonds (distance) P-C4' energy: -119.227 flat angles C4'-P-C4' energy: -143.838 flat angles P-C4'-P energy: -102.326 tors. eta vs tors. theta energy: -211.366 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: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2502.007456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.007456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.200360 (E_RNA) where: Base-Base interactions energy: -1791.471 where: short stacking energy: -730.219 Base-Backbone interact. energy: -2.054 local terms energy: -711.675346 where: bonds (distance) C4'-P energy: -121.921 bonds (distance) P-C4' energy: -132.699 flat angles C4'-P-C4' energy: -153.814 flat angles P-C4'-P energy: -100.173 tors. eta vs tors. theta energy: -203.068 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: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2467.446736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.446736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.008931 (E_RNA) where: Base-Base interactions energy: -1766.576 where: short stacking energy: -706.563 Base-Backbone interact. energy: -0.117 local terms energy: -702.316455 where: bonds (distance) C4'-P energy: -131.776 bonds (distance) P-C4' energy: -129.070 flat angles C4'-P-C4' energy: -152.770 flat angles P-C4'-P energy: -87.757 tors. eta vs tors. theta energy: -200.942 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2405.341455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.341455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.332542 (E_RNA) where: Base-Base interactions energy: -1739.994 where: short stacking energy: -711.106 Base-Backbone interact. energy: -2.065 local terms energy: -665.273803 where: bonds (distance) C4'-P energy: -109.438 bonds (distance) P-C4' energy: -128.257 flat angles C4'-P-C4' energy: -130.477 flat angles P-C4'-P energy: -92.756 tors. eta vs tors. theta energy: -204.347 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2336.043591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.043591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.396670 (E_RNA) where: Base-Base interactions energy: -1677.791 where: short stacking energy: -691.675 Base-Backbone interact. energy: -0.278 local terms energy: -661.327360 where: bonds (distance) C4'-P energy: -107.634 bonds (distance) P-C4' energy: -104.949 flat angles C4'-P-C4' energy: -141.038 flat angles P-C4'-P energy: -102.001 tors. eta vs tors. theta energy: -205.705 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: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2277.759355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.759355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.519283 (E_RNA) where: Base-Base interactions energy: -1619.174 where: short stacking energy: -657.738 Base-Backbone interact. energy: 0.351 local terms energy: -662.696529 where: bonds (distance) C4'-P energy: -110.085 bonds (distance) P-C4' energy: -127.399 flat angles C4'-P-C4' energy: -149.028 flat angles P-C4'-P energy: -86.043 tors. eta vs tors. theta energy: -190.141 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: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -2266.040901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.040901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.636114 (E_RNA) where: Base-Base interactions energy: -1639.391 where: short stacking energy: -673.467 Base-Backbone interact. energy: -2.078 local terms energy: -630.167034 where: bonds (distance) C4'-P energy: -120.118 bonds (distance) P-C4' energy: -117.112 flat angles C4'-P-C4' energy: -129.765 flat angles P-C4'-P energy: -72.220 tors. eta vs tors. theta energy: -190.952 Dist. restrs. and SS energy: 5.595 (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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -2145.375095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.375095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.187257 (E_RNA) where: Base-Base interactions energy: -1561.588 where: short stacking energy: -645.941 Base-Backbone interact. energy: -3.996 local terms energy: -582.603716 where: bonds (distance) C4'-P energy: -101.169 bonds (distance) P-C4' energy: -102.590 flat angles C4'-P-C4' energy: -106.473 flat angles P-C4'-P energy: -82.381 tors. eta vs tors. theta energy: -189.991 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -2057.338508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.338508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.451178 (E_RNA) where: Base-Base interactions energy: -1493.146 where: short stacking energy: -573.512 Base-Backbone interact. energy: -1.530 local terms energy: -565.775612 where: bonds (distance) C4'-P energy: -97.403 bonds (distance) P-C4' energy: -100.266 flat angles C4'-P-C4' energy: -121.636 flat angles P-C4'-P energy: -66.968 tors. eta vs tors. theta energy: -179.503 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1999.981381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.981381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.969177 (E_RNA) where: Base-Base interactions energy: -1458.493 where: short stacking energy: -615.453 Base-Backbone interact. energy: -0.998 local terms energy: -553.478830 where: bonds (distance) C4'-P energy: -79.805 bonds (distance) P-C4' energy: -101.420 flat angles C4'-P-C4' energy: -125.731 flat angles P-C4'-P energy: -77.375 tors. eta vs tors. theta energy: -169.148 Dist. restrs. and SS energy: 12.988 (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: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2553.936862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.936862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.512154 (E_RNA) where: Base-Base interactions energy: -1813.654 where: short stacking energy: -750.719 Base-Backbone interact. energy: -1.048 local terms energy: -742.809688 where: bonds (distance) C4'-P energy: -136.487 bonds (distance) P-C4' energy: -119.268 flat angles C4'-P-C4' energy: -161.952 flat angles P-C4'-P energy: -106.732 tors. eta vs tors. theta energy: -218.371 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2470.598708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.598708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.519630 (E_RNA) where: Base-Base interactions energy: -1758.538 where: short stacking energy: -727.979 Base-Backbone interact. energy: -2.134 local terms energy: -712.847377 where: bonds (distance) C4'-P energy: -127.474 bonds (distance) P-C4' energy: -131.646 flat angles C4'-P-C4' energy: -147.370 flat angles P-C4'-P energy: -96.460 tors. eta vs tors. theta energy: -209.897 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2462.767357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.767357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.119663 (E_RNA) where: Base-Base interactions energy: -1725.301 where: short stacking energy: -706.883 Base-Backbone interact. energy: -1.466 local terms energy: -737.352729 where: bonds (distance) C4'-P energy: -131.667 bonds (distance) P-C4' energy: -136.126 flat angles C4'-P-C4' energy: -152.181 flat angles P-C4'-P energy: -106.598 tors. eta vs tors. theta energy: -210.781 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2423.256884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.256884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.633680 (E_RNA) where: Base-Base interactions energy: -1733.608 where: short stacking energy: -720.461 Base-Backbone interact. energy: -1.590 local terms energy: -690.435807 where: bonds (distance) C4'-P energy: -121.405 bonds (distance) P-C4' energy: -133.436 flat angles C4'-P-C4' energy: -147.609 flat angles P-C4'-P energy: -85.398 tors. eta vs tors. theta energy: -202.587 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: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2313.558385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.558385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.497333 (E_RNA) where: Base-Base interactions energy: -1656.726 where: short stacking energy: -709.072 Base-Backbone interact. energy: -5.535 local terms energy: -657.236797 where: bonds (distance) C4'-P energy: -111.549 bonds (distance) P-C4' energy: -108.016 flat angles C4'-P-C4' energy: -143.852 flat angles P-C4'-P energy: -86.281 tors. eta vs tors. theta energy: -207.539 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2286.811945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.811945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.018757 (E_RNA) where: Base-Base interactions energy: -1651.491 where: short stacking energy: -676.239 Base-Backbone interact. energy: 3.229 local terms energy: -641.757182 where: bonds (distance) C4'-P energy: -118.594 bonds (distance) P-C4' energy: -108.352 flat angles C4'-P-C4' energy: -137.924 flat angles P-C4'-P energy: -85.720 tors. eta vs tors. theta energy: -191.167 Dist. restrs. and SS energy: 3.207 (S_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: 62 Temperature: 1.200000 Total energy: -2195.695832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.695832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.825089 (E_RNA) where: Base-Base interactions energy: -1590.082 where: short stacking energy: -650.790 Base-Backbone interact. energy: -0.472 local terms energy: -609.271201 where: bonds (distance) C4'-P energy: -89.213 bonds (distance) P-C4' energy: -119.337 flat angles C4'-P-C4' energy: -137.622 flat angles P-C4'-P energy: -75.047 tors. eta vs tors. theta energy: -188.053 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -2198.852771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.852771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.674174 (E_RNA) where: Base-Base interactions energy: -1578.771 where: short stacking energy: -638.821 Base-Backbone interact. energy: -2.396 local terms energy: -622.507322 where: bonds (distance) C4'-P energy: -108.931 bonds (distance) P-C4' energy: -108.217 flat angles C4'-P-C4' energy: -130.246 flat angles P-C4'-P energy: -76.858 tors. eta vs tors. theta energy: -198.256 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -2061.698368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.698368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.810466 (E_RNA) where: Base-Base interactions energy: -1516.591 where: short stacking energy: -616.187 Base-Backbone interact. energy: 3.690 local terms energy: -559.909863 where: bonds (distance) C4'-P energy: -104.425 bonds (distance) P-C4' energy: -95.854 flat angles C4'-P-C4' energy: -126.219 flat angles P-C4'-P energy: -64.026 tors. eta vs tors. theta energy: -169.386 Dist. restrs. and SS energy: 11.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1892.006952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.006952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.727037 (E_RNA) where: Base-Base interactions energy: -1404.519 where: short stacking energy: -571.304 Base-Backbone interact. energy: 1.263 local terms energy: -506.471437 where: bonds (distance) C4'-P energy: -88.044 bonds (distance) P-C4' energy: -89.803 flat angles C4'-P-C4' energy: -103.844 flat angles P-C4'-P energy: -75.373 tors. eta vs tors. theta energy: -149.407 Dist. restrs. and SS energy: 17.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2540.256455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.256455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.757098 (E_RNA) where: Base-Base interactions energy: -1801.063 where: short stacking energy: -765.936 Base-Backbone interact. energy: 2.116 local terms energy: -744.810424 where: bonds (distance) C4'-P energy: -143.928 bonds (distance) P-C4' energy: -119.786 flat angles C4'-P-C4' energy: -160.865 flat angles P-C4'-P energy: -103.894 tors. eta vs tors. theta energy: -216.337 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2480.103169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.103169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.766051 (E_RNA) where: Base-Base interactions energy: -1784.995 where: short stacking energy: -729.691 Base-Backbone interact. energy: -1.421 local terms energy: -696.350123 where: bonds (distance) C4'-P energy: -116.793 bonds (distance) P-C4' energy: -129.931 flat angles C4'-P-C4' energy: -142.449 flat angles P-C4'-P energy: -96.106 tors. eta vs tors. theta energy: -211.071 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2466.878077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.878077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.872218 (E_RNA) where: Base-Base interactions energy: -1774.615 where: short stacking energy: -748.348 Base-Backbone interact. energy: -3.358 local terms energy: -690.899183 where: bonds (distance) C4'-P energy: -109.555 bonds (distance) P-C4' energy: -122.597 flat angles C4'-P-C4' energy: -150.731 flat angles P-C4'-P energy: -97.564 tors. eta vs tors. theta energy: -210.453 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2420.086780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.086780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.840727 (E_RNA) where: Base-Base interactions energy: -1716.952 where: short stacking energy: -719.569 Base-Backbone interact. energy: -1.335 local terms energy: -704.553739 where: bonds (distance) C4'-P energy: -108.336 bonds (distance) P-C4' energy: -132.481 flat angles C4'-P-C4' energy: -138.342 flat angles P-C4'-P energy: -106.479 tors. eta vs tors. theta energy: -218.916 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: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2357.007693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.007693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.196426 (E_RNA) where: Base-Base interactions energy: -1685.582 where: short stacking energy: -713.474 Base-Backbone interact. energy: -2.878 local terms energy: -670.736254 where: bonds (distance) C4'-P energy: -106.241 bonds (distance) P-C4' energy: -122.506 flat angles C4'-P-C4' energy: -138.572 flat angles P-C4'-P energy: -93.059 tors. eta vs tors. theta energy: -210.358 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2296.466371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.466371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.630105 (E_RNA) where: Base-Base interactions energy: -1653.576 where: short stacking energy: -681.480 Base-Backbone interact. energy: -0.052 local terms energy: -648.001447 where: bonds (distance) C4'-P energy: -112.988 bonds (distance) P-C4' energy: -108.941 flat angles C4'-P-C4' energy: -145.296 flat angles P-C4'-P energy: -89.204 tors. eta vs tors. theta energy: -191.572 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -2200.920082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.920082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.435127 (E_RNA) where: Base-Base interactions energy: -1573.652 where: short stacking energy: -644.628 Base-Backbone interact. energy: -1.423 local terms energy: -632.359712 where: bonds (distance) C4'-P energy: -96.903 bonds (distance) P-C4' energy: -117.478 flat angles C4'-P-C4' energy: -137.322 flat angles P-C4'-P energy: -85.958 tors. eta vs tors. theta energy: -194.698 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -2155.163310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.163310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.124952 (E_RNA) where: Base-Base interactions energy: -1547.843 where: short stacking energy: -618.476 Base-Backbone interact. energy: -0.975 local terms energy: -610.307290 where: bonds (distance) C4'-P energy: -86.359 bonds (distance) P-C4' energy: -125.324 flat angles C4'-P-C4' energy: -135.076 flat angles P-C4'-P energy: -79.802 tors. eta vs tors. theta energy: -183.747 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -2049.083325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.083325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.442603 (E_RNA) where: Base-Base interactions energy: -1506.183 where: short stacking energy: -605.315 Base-Backbone interact. energy: -2.205 local terms energy: -550.054798 where: bonds (distance) C4'-P energy: -104.191 bonds (distance) P-C4' energy: -85.240 flat angles C4'-P-C4' energy: -108.199 flat angles P-C4'-P energy: -75.539 tors. eta vs tors. theta energy: -176.887 Dist. restrs. and SS energy: 9.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1958.771449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.771449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.974564 (E_RNA) where: Base-Base interactions energy: -1419.132 where: short stacking energy: -563.239 Base-Backbone interact. energy: -1.779 local terms energy: -548.063841 where: bonds (distance) C4'-P energy: -84.567 bonds (distance) P-C4' energy: -117.794 flat angles C4'-P-C4' energy: -113.407 flat angles P-C4'-P energy: -67.453 tors. eta vs tors. theta energy: -164.844 Dist. restrs. and SS energy: 10.203 (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: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2560.536589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.536589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.567738 (E_RNA) where: Base-Base interactions energy: -1825.311 where: short stacking energy: -765.722 Base-Backbone interact. energy: -1.381 local terms energy: -736.876327 where: bonds (distance) C4'-P energy: -131.983 bonds (distance) P-C4' energy: -121.960 flat angles C4'-P-C4' energy: -144.820 flat angles P-C4'-P energy: -117.984 tors. eta vs tors. theta energy: -220.129 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: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2506.876078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.876078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.239579 (E_RNA) where: Base-Base interactions energy: -1784.505 where: short stacking energy: -739.355 Base-Backbone interact. energy: -2.114 local terms energy: -722.620137 where: bonds (distance) C4'-P energy: -126.861 bonds (distance) P-C4' energy: -137.581 flat angles C4'-P-C4' energy: -152.226 flat angles P-C4'-P energy: -93.866 tors. eta vs tors. theta energy: -212.086 Dist. restrs. and SS energy: 2.364 (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: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2461.212551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.212551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.841843 (E_RNA) where: Base-Base interactions energy: -1767.650 where: short stacking energy: -749.486 Base-Backbone interact. energy: -4.434 local terms energy: -691.757783 where: bonds (distance) C4'-P energy: -114.006 bonds (distance) P-C4' energy: -115.795 flat angles C4'-P-C4' energy: -146.469 flat angles P-C4'-P energy: -97.693 tors. eta vs tors. theta energy: -217.795 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2377.125277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.125277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.402891 (E_RNA) where: Base-Base interactions energy: -1717.526 where: short stacking energy: -688.234 Base-Backbone interact. energy: -2.382 local terms energy: -661.494632 where: bonds (distance) C4'-P energy: -119.094 bonds (distance) P-C4' energy: -109.791 flat angles C4'-P-C4' energy: -128.734 flat angles P-C4'-P energy: -96.071 tors. eta vs tors. theta energy: -207.805 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: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2331.640387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.640387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.609696 (E_RNA) where: Base-Base interactions energy: -1698.840 where: short stacking energy: -696.405 Base-Backbone interact. energy: -4.236 local terms energy: -631.534132 where: bonds (distance) C4'-P energy: -115.319 bonds (distance) P-C4' energy: -95.072 flat angles C4'-P-C4' energy: -132.419 flat angles P-C4'-P energy: -82.322 tors. eta vs tors. theta energy: -206.402 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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2255.137635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.137635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.557649 (E_RNA) where: Base-Base interactions energy: -1641.935 where: short stacking energy: -678.643 Base-Backbone interact. energy: -1.255 local terms energy: -616.367279 where: bonds (distance) C4'-P energy: -95.777 bonds (distance) P-C4' energy: -107.246 flat angles C4'-P-C4' energy: -148.113 flat angles P-C4'-P energy: -67.253 tors. eta vs tors. theta energy: -197.978 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: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2180.136753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.136753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.983713 (E_RNA) where: Base-Base interactions energy: -1529.977 where: short stacking energy: -630.541 Base-Backbone interact. energy: -3.218 local terms energy: -653.788607 where: bonds (distance) C4'-P energy: -120.275 bonds (distance) P-C4' energy: -119.530 flat angles C4'-P-C4' energy: -132.876 flat angles P-C4'-P energy: -90.811 tors. eta vs tors. theta energy: -190.295 Dist. restrs. and SS energy: 6.847 (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: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -2170.224286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.224286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.167458 (E_RNA) where: Base-Base interactions energy: -1587.817 where: short stacking energy: -642.905 Base-Backbone interact. energy: -0.951 local terms energy: -585.399666 where: bonds (distance) C4'-P energy: -108.529 bonds (distance) P-C4' energy: -101.520 flat angles C4'-P-C4' energy: -130.330 flat angles P-C4'-P energy: -63.538 tors. eta vs tors. theta energy: -181.483 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: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -2011.428699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.428699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.107506 (E_RNA) where: Base-Base interactions energy: -1471.894 where: short stacking energy: -587.800 Base-Backbone interact. energy: 1.518 local terms energy: -559.731139 where: bonds (distance) C4'-P energy: -79.426 bonds (distance) P-C4' energy: -112.382 flat angles C4'-P-C4' energy: -137.085 flat angles P-C4'-P energy: -73.872 tors. eta vs tors. theta energy: -156.966 Dist. restrs. and SS energy: 18.679 (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: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -2008.467008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.467008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.695692 (E_RNA) where: Base-Base interactions energy: -1449.602 where: short stacking energy: -596.180 Base-Backbone interact. energy: 0.924 local terms energy: -572.017663 where: bonds (distance) C4'-P energy: -108.302 bonds (distance) P-C4' energy: -107.934 flat angles C4'-P-C4' energy: -127.562 flat angles P-C4'-P energy: -58.783 tors. eta vs tors. theta energy: -169.438 Dist. restrs. and SS energy: 12.229 (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: 65 Temperature: 0.900000 Total energy: -2565.178739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.178739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.415237 (E_RNA) where: Base-Base interactions energy: -1814.355 where: short stacking energy: -758.502 Base-Backbone interact. energy: 0.061 local terms energy: -753.121384 where: bonds (distance) C4'-P energy: -140.217 bonds (distance) P-C4' energy: -128.307 flat angles C4'-P-C4' energy: -148.787 flat angles P-C4'-P energy: -116.107 tors. eta vs tors. theta energy: -219.702 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2527.197431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.197431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.791431 (E_RNA) where: Base-Base interactions energy: -1811.040 where: short stacking energy: -747.206 Base-Backbone interact. energy: -1.635 local terms energy: -717.116244 where: bonds (distance) C4'-P energy: -124.886 bonds (distance) P-C4' energy: -134.108 flat angles C4'-P-C4' energy: -143.527 flat angles P-C4'-P energy: -97.580 tors. eta vs tors. theta energy: -217.015 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2475.611007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.611007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.438990 (E_RNA) where: Base-Base interactions energy: -1776.243 where: short stacking energy: -750.443 Base-Backbone interact. energy: 0.445 local terms energy: -702.640704 where: bonds (distance) C4'-P energy: -114.985 bonds (distance) P-C4' energy: -121.613 flat angles C4'-P-C4' energy: -144.321 flat angles P-C4'-P energy: -100.510 tors. eta vs tors. theta energy: -221.212 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: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2405.594770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.594770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.884365 (E_RNA) where: Base-Base interactions energy: -1741.115 where: short stacking energy: -708.649 Base-Backbone interact. energy: 0.987 local terms energy: -667.757230 where: bonds (distance) C4'-P energy: -105.717 bonds (distance) P-C4' energy: -117.891 flat angles C4'-P-C4' energy: -144.396 flat angles P-C4'-P energy: -88.786 tors. eta vs tors. theta energy: -210.968 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2341.510089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.510089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.476275 (E_RNA) where: Base-Base interactions energy: -1689.673 where: short stacking energy: -668.986 Base-Backbone interact. energy: -3.471 local terms energy: -652.332069 where: bonds (distance) C4'-P energy: -108.430 bonds (distance) P-C4' energy: -109.668 flat angles C4'-P-C4' energy: -141.345 flat angles P-C4'-P energy: -91.050 tors. eta vs tors. theta energy: -201.839 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: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2266.061826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.061826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.477050 (E_RNA) where: Base-Base interactions energy: -1620.961 where: short stacking energy: -675.461 Base-Backbone interact. energy: -0.298 local terms energy: -650.218241 where: bonds (distance) C4'-P energy: -103.138 bonds (distance) P-C4' energy: -114.752 flat angles C4'-P-C4' energy: -140.680 flat angles P-C4'-P energy: -87.248 tors. eta vs tors. theta energy: -204.400 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -2273.975205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.975205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.555549 (E_RNA) where: Base-Base interactions energy: -1651.547 where: short stacking energy: -689.971 Base-Backbone interact. energy: -1.303 local terms energy: -622.705416 where: bonds (distance) C4'-P energy: -107.213 bonds (distance) P-C4' energy: -97.612 flat angles C4'-P-C4' energy: -130.351 flat angles P-C4'-P energy: -83.224 tors. eta vs tors. theta energy: -204.306 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -2166.181549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.181549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.892211 (E_RNA) where: Base-Base interactions energy: -1572.446 where: short stacking energy: -629.131 Base-Backbone interact. energy: -1.172 local terms energy: -595.273715 where: bonds (distance) C4'-P energy: -83.590 bonds (distance) P-C4' energy: -100.370 flat angles C4'-P-C4' energy: -139.673 flat angles P-C4'-P energy: -89.680 tors. eta vs tors. theta energy: -181.961 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: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -2002.036600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.036600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.836936 (E_RNA) where: Base-Base interactions energy: -1439.966 where: short stacking energy: -579.786 Base-Backbone interact. energy: -2.358 local terms energy: -575.513015 where: bonds (distance) C4'-P energy: -112.728 bonds (distance) P-C4' energy: -98.946 flat angles C4'-P-C4' energy: -106.472 flat angles P-C4'-P energy: -93.675 tors. eta vs tors. theta energy: -163.692 Dist. restrs. and SS energy: 15.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -2019.538060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.538060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.669807 (E_RNA) where: Base-Base interactions energy: -1487.887 where: short stacking energy: -631.437 Base-Backbone interact. energy: 2.368 local terms energy: -540.151322 where: bonds (distance) C4'-P energy: -87.755 bonds (distance) P-C4' energy: -70.961 flat angles C4'-P-C4' energy: -134.908 flat angles P-C4'-P energy: -71.557 tors. eta vs tors. theta energy: -174.970 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2526.378586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.378586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.535459 (E_RNA) where: Base-Base interactions energy: -1777.567 where: short stacking energy: -735.138 Base-Backbone interact. energy: 4.000 local terms energy: -755.968417 where: bonds (distance) C4'-P energy: -146.548 bonds (distance) P-C4' energy: -138.194 flat angles C4'-P-C4' energy: -156.315 flat angles P-C4'-P energy: -103.638 tors. eta vs tors. theta energy: -211.274 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: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2514.573115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.573115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.587242 (E_RNA) where: Base-Base interactions energy: -1824.196 where: short stacking energy: -747.687 Base-Backbone interact. energy: -3.290 local terms energy: -690.101782 where: bonds (distance) C4'-P energy: -117.154 bonds (distance) P-C4' energy: -122.341 flat angles C4'-P-C4' energy: -140.425 flat angles P-C4'-P energy: -98.348 tors. eta vs tors. theta energy: -211.833 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2498.081661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.081661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.139082 (E_RNA) where: Base-Base interactions energy: -1783.383 where: short stacking energy: -747.454 Base-Backbone interact. energy: -2.037 local terms energy: -714.719594 where: bonds (distance) C4'-P energy: -129.028 bonds (distance) P-C4' energy: -115.986 flat angles C4'-P-C4' energy: -149.832 flat angles P-C4'-P energy: -103.780 tors. eta vs tors. theta energy: -216.094 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2383.119081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.119081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.600878 (E_RNA) where: Base-Base interactions energy: -1712.794 where: short stacking energy: -694.586 Base-Backbone interact. energy: -1.335 local terms energy: -672.471929 where: bonds (distance) C4'-P energy: -131.821 bonds (distance) P-C4' energy: -108.068 flat angles C4'-P-C4' energy: -144.816 flat angles P-C4'-P energy: -91.019 tors. eta vs tors. theta energy: -196.748 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: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2336.610077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.610077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.398682 (E_RNA) where: Base-Base interactions energy: -1661.439 where: short stacking energy: -712.786 Base-Backbone interact. energy: -1.698 local terms energy: -678.261267 where: bonds (distance) C4'-P energy: -112.289 bonds (distance) P-C4' energy: -115.855 flat angles C4'-P-C4' energy: -141.165 flat angles P-C4'-P energy: -93.452 tors. eta vs tors. theta energy: -215.499 Dist. restrs. and SS energy: 4.789 (S_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: 66 Temperature: 1.150000 Total energy: -2244.938908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.938908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.547371 (E_RNA) where: Base-Base interactions energy: -1621.077 where: short stacking energy: -669.082 Base-Backbone interact. energy: -0.092 local terms energy: -628.378163 where: bonds (distance) C4'-P energy: -113.252 bonds (distance) P-C4' energy: -97.112 flat angles C4'-P-C4' energy: -141.049 flat angles P-C4'-P energy: -87.279 tors. eta vs tors. theta energy: -189.686 Dist. restrs. and SS energy: 4.608 (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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2206.003205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.003205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.461416 (E_RNA) where: Base-Base interactions energy: -1582.837 where: short stacking energy: -652.815 Base-Backbone interact. energy: -0.594 local terms energy: -628.030201 where: bonds (distance) C4'-P energy: -108.390 bonds (distance) P-C4' energy: -106.639 flat angles C4'-P-C4' energy: -137.946 flat angles P-C4'-P energy: -77.541 tors. eta vs tors. theta energy: -197.513 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -2185.928350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.928350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.506883 (E_RNA) where: Base-Base interactions energy: -1541.742 where: short stacking energy: -645.631 Base-Backbone interact. energy: -3.729 local terms energy: -645.036691 where: bonds (distance) C4'-P energy: -117.845 bonds (distance) P-C4' energy: -109.836 flat angles C4'-P-C4' energy: -143.810 flat angles P-C4'-P energy: -80.031 tors. eta vs tors. theta energy: -193.514 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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -2041.951172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.951172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.940923 (E_RNA) where: Base-Base interactions energy: -1492.995 where: short stacking energy: -585.448 Base-Backbone interact. energy: -2.879 local terms energy: -554.067382 where: bonds (distance) C4'-P energy: -91.730 bonds (distance) P-C4' energy: -93.028 flat angles C4'-P-C4' energy: -105.293 flat angles P-C4'-P energy: -98.109 tors. eta vs tors. theta energy: -165.907 Dist. restrs. and SS energy: 7.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1916.956598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.956598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.807395 (E_RNA) where: Base-Base interactions energy: -1413.004 where: short stacking energy: -574.644 Base-Backbone interact. energy: 7.558 local terms energy: -530.361400 where: bonds (distance) C4'-P energy: -94.923 bonds (distance) P-C4' energy: -97.825 flat angles C4'-P-C4' energy: -112.289 flat angles P-C4'-P energy: -62.569 tors. eta vs tors. theta energy: -162.755 Dist. restrs. and SS energy: 18.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2555.600675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.600675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.459902 (E_RNA) where: Base-Base interactions energy: -1822.139 where: short stacking energy: -772.898 Base-Backbone interact. energy: -0.739 local terms energy: -735.581517 where: bonds (distance) C4'-P energy: -124.193 bonds (distance) P-C4' energy: -137.064 flat angles C4'-P-C4' energy: -154.665 flat angles P-C4'-P energy: -100.656 tors. eta vs tors. theta energy: -219.004 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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2506.727599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.727599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.392953 (E_RNA) where: Base-Base interactions energy: -1800.284 where: short stacking energy: -719.808 Base-Backbone interact. energy: -4.870 local terms energy: -705.239026 where: bonds (distance) C4'-P energy: -115.442 bonds (distance) P-C4' energy: -134.668 flat angles C4'-P-C4' energy: -151.793 flat angles P-C4'-P energy: -99.754 tors. eta vs tors. theta energy: -203.581 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: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2442.748155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.748155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.175319 (E_RNA) where: Base-Base interactions energy: -1755.997 where: short stacking energy: -730.364 Base-Backbone interact. energy: -1.297 local terms energy: -687.882268 where: bonds (distance) C4'-P energy: -116.196 bonds (distance) P-C4' energy: -117.382 flat angles C4'-P-C4' energy: -145.570 flat angles P-C4'-P energy: -100.576 tors. eta vs tors. theta energy: -208.158 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2411.922157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.922157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.584326 (E_RNA) where: Base-Base interactions energy: -1726.885 where: short stacking energy: -707.807 Base-Backbone interact. energy: -0.776 local terms energy: -687.923596 where: bonds (distance) C4'-P energy: -126.114 bonds (distance) P-C4' energy: -132.117 flat angles C4'-P-C4' energy: -134.556 flat angles P-C4'-P energy: -95.258 tors. eta vs tors. theta energy: -199.879 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2310.000325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.000325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.227223 (E_RNA) where: Base-Base interactions energy: -1639.611 where: short stacking energy: -697.373 Base-Backbone interact. energy: -1.131 local terms energy: -673.484828 where: bonds (distance) C4'-P energy: -121.083 bonds (distance) P-C4' energy: -116.664 flat angles C4'-P-C4' energy: -142.007 flat angles P-C4'-P energy: -88.090 tors. eta vs tors. theta energy: -205.641 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2240.359279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.359279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.961238 (E_RNA) where: Base-Base interactions energy: -1647.942 where: short stacking energy: -665.680 Base-Backbone interact. energy: -0.034 local terms energy: -595.984511 where: bonds (distance) C4'-P energy: -101.906 bonds (distance) P-C4' energy: -96.562 flat angles C4'-P-C4' energy: -122.120 flat angles P-C4'-P energy: -87.244 tors. eta vs tors. theta energy: -188.153 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2224.599026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.599026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.088027 (E_RNA) where: Base-Base interactions energy: -1589.808 where: short stacking energy: -657.760 Base-Backbone interact. energy: -1.362 local terms energy: -637.917650 where: bonds (distance) C4'-P energy: -111.725 bonds (distance) P-C4' energy: -111.491 flat angles C4'-P-C4' energy: -130.719 flat angles P-C4'-P energy: -87.110 tors. eta vs tors. theta energy: -196.873 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: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -2154.034502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.034502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.303713 (E_RNA) where: Base-Base interactions energy: -1544.804 where: short stacking energy: -649.781 Base-Backbone interact. energy: -0.592 local terms energy: -615.907863 where: bonds (distance) C4'-P energy: -107.784 bonds (distance) P-C4' energy: -112.793 flat angles C4'-P-C4' energy: -125.538 flat angles P-C4'-P energy: -86.736 tors. eta vs tors. theta energy: -183.057 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -2107.084296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.084296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.439281 (E_RNA) where: Base-Base interactions energy: -1530.287 where: short stacking energy: -634.288 Base-Backbone interact. energy: -1.591 local terms energy: -581.561287 where: bonds (distance) C4'-P energy: -94.177 bonds (distance) P-C4' energy: -93.287 flat angles C4'-P-C4' energy: -129.910 flat angles P-C4'-P energy: -74.800 tors. eta vs tors. theta energy: -189.388 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1915.200847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.200847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.372309 (E_RNA) where: Base-Base interactions energy: -1410.721 where: short stacking energy: -566.717 Base-Backbone interact. energy: -1.495 local terms energy: -520.155561 where: bonds (distance) C4'-P energy: -96.426 bonds (distance) P-C4' energy: -74.020 flat angles C4'-P-C4' energy: -124.071 flat angles P-C4'-P energy: -67.624 tors. eta vs tors. theta energy: -158.013 Dist. restrs. and SS energy: 17.171 (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: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2549.509396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.509396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.894423 (E_RNA) where: Base-Base interactions energy: -1792.771 where: short stacking energy: -748.895 Base-Backbone interact. energy: -0.539 local terms energy: -759.584577 where: bonds (distance) C4'-P energy: -127.067 bonds (distance) P-C4' energy: -137.371 flat angles C4'-P-C4' energy: -151.994 flat angles P-C4'-P energy: -117.790 tors. eta vs tors. theta energy: -225.363 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2510.990870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.990870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.037350 (E_RNA) where: Base-Base interactions energy: -1804.810 where: short stacking energy: -734.021 Base-Backbone interact. energy: 4.712 local terms energy: -713.939259 where: bonds (distance) C4'-P energy: -125.660 bonds (distance) P-C4' energy: -142.405 flat angles C4'-P-C4' energy: -144.621 flat angles P-C4'-P energy: -97.579 tors. eta vs tors. theta energy: -203.673 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2458.311572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.311572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.743229 (E_RNA) where: Base-Base interactions energy: -1765.332 where: short stacking energy: -739.942 Base-Backbone interact. energy: -2.399 local terms energy: -695.012199 where: bonds (distance) C4'-P energy: -111.511 bonds (distance) P-C4' energy: -134.956 flat angles C4'-P-C4' energy: -137.628 flat angles P-C4'-P energy: -95.191 tors. eta vs tors. theta energy: -215.726 Dist. restrs. and SS energy: 4.432 (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: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2405.349993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.349993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.515753 (E_RNA) where: Base-Base interactions energy: -1746.015 where: short stacking energy: -702.939 Base-Backbone interact. energy: -1.768 local terms energy: -660.732388 where: bonds (distance) C4'-P energy: -106.914 bonds (distance) P-C4' energy: -104.210 flat angles C4'-P-C4' energy: -140.377 flat angles P-C4'-P energy: -99.571 tors. eta vs tors. theta energy: -209.660 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2323.997006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.997006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.475248 (E_RNA) where: Base-Base interactions energy: -1652.945 where: short stacking energy: -689.863 Base-Backbone interact. energy: -1.985 local terms energy: -671.545716 where: bonds (distance) C4'-P energy: -119.511 bonds (distance) P-C4' energy: -114.409 flat angles C4'-P-C4' energy: -137.462 flat angles P-C4'-P energy: -94.851 tors. eta vs tors. theta energy: -205.313 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: 68 Temperature: 1.150000 Total energy: -2243.899870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.899870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.112959 (E_RNA) where: Base-Base interactions energy: -1585.619 where: short stacking energy: -678.471 Base-Backbone interact. energy: -0.216 local terms energy: -661.277717 where: bonds (distance) C4'-P energy: -116.825 bonds (distance) P-C4' energy: -122.990 flat angles C4'-P-C4' energy: -142.198 flat angles P-C4'-P energy: -76.007 tors. eta vs tors. theta energy: -203.258 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: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2216.605515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.605515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.857579 (E_RNA) where: Base-Base interactions energy: -1584.500 where: short stacking energy: -667.193 Base-Backbone interact. energy: -2.433 local terms energy: -633.924730 where: bonds (distance) C4'-P energy: -115.520 bonds (distance) P-C4' energy: -104.263 flat angles C4'-P-C4' energy: -145.834 flat angles P-C4'-P energy: -85.564 tors. eta vs tors. theta energy: -182.743 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -2155.780227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.780227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.868023 (E_RNA) where: Base-Base interactions energy: -1550.495 where: short stacking energy: -658.609 Base-Backbone interact. energy: -2.536 local terms energy: -607.837178 where: bonds (distance) C4'-P energy: -97.516 bonds (distance) P-C4' energy: -109.750 flat angles C4'-P-C4' energy: -126.660 flat angles P-C4'-P energy: -78.142 tors. eta vs tors. theta energy: -195.770 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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -2109.086691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.086691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.368466 (E_RNA) where: Base-Base interactions energy: -1514.450 where: short stacking energy: -614.761 Base-Backbone interact. energy: -2.153 local terms energy: -596.765239 where: bonds (distance) C4'-P energy: -100.583 bonds (distance) P-C4' energy: -99.100 flat angles C4'-P-C4' energy: -134.078 flat angles P-C4'-P energy: -78.815 tors. eta vs tors. theta energy: -184.189 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: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1957.699100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.699100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.078937 (E_RNA) where: Base-Base interactions energy: -1433.146 where: short stacking energy: -597.578 Base-Backbone interact. energy: -1.584 local terms energy: -536.349402 where: bonds (distance) C4'-P energy: -73.651 bonds (distance) P-C4' energy: -104.395 flat angles C4'-P-C4' energy: -118.999 flat angles P-C4'-P energy: -70.144 tors. eta vs tors. theta energy: -169.159 Dist. restrs. and SS energy: 13.380 (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: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2557.881681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.881681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.710710 (E_RNA) where: Base-Base interactions energy: -1815.335 where: short stacking energy: -752.390 Base-Backbone interact. energy: -1.640 local terms energy: -743.734883 where: bonds (distance) C4'-P energy: -124.642 bonds (distance) P-C4' energy: -126.322 flat angles C4'-P-C4' energy: -164.154 flat angles P-C4'-P energy: -108.560 tors. eta vs tors. theta energy: -220.056 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2482.380148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.380148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.786016 (E_RNA) where: Base-Base interactions energy: -1747.984 where: short stacking energy: -720.219 Base-Backbone interact. energy: 0.144 local terms energy: -737.946210 where: bonds (distance) C4'-P energy: -133.985 bonds (distance) P-C4' energy: -133.092 flat angles C4'-P-C4' energy: -153.213 flat angles P-C4'-P energy: -109.035 tors. eta vs tors. theta energy: -208.621 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: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2434.465116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.465116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.599661 (E_RNA) where: Base-Base interactions energy: -1737.887 where: short stacking energy: -730.764 Base-Backbone interact. energy: -0.590 local terms energy: -700.122045 where: bonds (distance) C4'-P energy: -134.601 bonds (distance) P-C4' energy: -124.469 flat angles C4'-P-C4' energy: -144.207 flat angles P-C4'-P energy: -85.421 tors. eta vs tors. theta energy: -211.424 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: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2420.804715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.804715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.104303 (E_RNA) where: Base-Base interactions energy: -1757.601 where: short stacking energy: -711.901 Base-Backbone interact. energy: 4.198 local terms energy: -672.701497 where: bonds (distance) C4'-P energy: -121.294 bonds (distance) P-C4' energy: -124.436 flat angles C4'-P-C4' energy: -149.453 flat angles P-C4'-P energy: -78.027 tors. eta vs tors. theta energy: -199.493 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: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2331.628492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.628492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.260161 (E_RNA) where: Base-Base interactions energy: -1629.840 where: short stacking energy: -662.042 Base-Backbone interact. energy: -2.073 local terms energy: -703.347219 where: bonds (distance) C4'-P energy: -130.154 bonds (distance) P-C4' energy: -127.597 flat angles C4'-P-C4' energy: -138.748 flat angles P-C4'-P energy: -104.189 tors. eta vs tors. theta energy: -202.659 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2245.847815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.847815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.968360 (E_RNA) where: Base-Base interactions energy: -1619.500 where: short stacking energy: -647.181 Base-Backbone interact. energy: 0.203 local terms energy: -632.671934 where: bonds (distance) C4'-P energy: -112.874 bonds (distance) P-C4' energy: -113.704 flat angles C4'-P-C4' energy: -127.590 flat angles P-C4'-P energy: -80.987 tors. eta vs tors. theta energy: -197.517 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2234.883841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.883841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.115433 (E_RNA) where: Base-Base interactions energy: -1627.796 where: short stacking energy: -678.510 Base-Backbone interact. energy: -1.353 local terms energy: -608.966314 where: bonds (distance) C4'-P energy: -87.784 bonds (distance) P-C4' energy: -95.242 flat angles C4'-P-C4' energy: -139.256 flat angles P-C4'-P energy: -95.361 tors. eta vs tors. theta energy: -191.324 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -2161.268725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.268725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.521123 (E_RNA) where: Base-Base interactions energy: -1562.267 where: short stacking energy: -641.792 Base-Backbone interact. energy: 2.036 local terms energy: -605.290018 where: bonds (distance) C4'-P energy: -86.506 bonds (distance) P-C4' energy: -100.256 flat angles C4'-P-C4' energy: -139.250 flat angles P-C4'-P energy: -84.912 tors. eta vs tors. theta energy: -194.366 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: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -2116.454655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.454655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.061064 (E_RNA) where: Base-Base interactions energy: -1520.085 where: short stacking energy: -613.480 Base-Backbone interact. energy: -2.205 local terms energy: -604.770875 where: bonds (distance) C4'-P energy: -94.905 bonds (distance) P-C4' energy: -110.297 flat angles C4'-P-C4' energy: -131.989 flat angles P-C4'-P energy: -78.389 tors. eta vs tors. theta energy: -189.191 Dist. restrs. and SS energy: 10.606 (S_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: 69 Temperature: 1.350000 Total energy: -1968.731601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.731601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.134510 (E_RNA) where: Base-Base interactions energy: -1413.903 where: short stacking energy: -566.855 Base-Backbone interact. energy: -2.208 local terms energy: -567.023040 where: bonds (distance) C4'-P energy: -88.424 bonds (distance) P-C4' energy: -104.785 flat angles C4'-P-C4' energy: -133.835 flat angles P-C4'-P energy: -73.894 tors. eta vs tors. theta energy: -166.084 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: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2558.540578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.540578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.253071 (E_RNA) where: Base-Base interactions energy: -1833.415 where: short stacking energy: -737.296 Base-Backbone interact. energy: -6.154 local terms energy: -721.684338 where: bonds (distance) C4'-P energy: -130.816 bonds (distance) P-C4' energy: -126.762 flat angles C4'-P-C4' energy: -152.686 flat angles P-C4'-P energy: -104.607 tors. eta vs tors. theta energy: -206.813 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: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2482.933752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.933752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.402708 (E_RNA) where: Base-Base interactions energy: -1775.782 where: short stacking energy: -750.488 Base-Backbone interact. energy: -2.938 local terms energy: -707.682970 where: bonds (distance) C4'-P energy: -117.441 bonds (distance) P-C4' energy: -113.468 flat angles C4'-P-C4' energy: -157.544 flat angles P-C4'-P energy: -105.769 tors. eta vs tors. theta energy: -213.461 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2446.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.674920 (E_RNA) where: Base-Base interactions energy: -1746.747 where: short stacking energy: -730.478 Base-Backbone interact. energy: -1.572 local terms energy: -701.355756 where: bonds (distance) C4'-P energy: -115.465 bonds (distance) P-C4' energy: -125.805 flat angles C4'-P-C4' energy: -151.057 flat angles P-C4'-P energy: -91.858 tors. eta vs tors. theta energy: -217.171 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: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2395.221352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.221352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.551052 (E_RNA) where: Base-Base interactions energy: -1723.218 where: short stacking energy: -701.217 Base-Backbone interact. energy: -3.662 local terms energy: -671.671070 where: bonds (distance) C4'-P energy: -97.196 bonds (distance) P-C4' energy: -128.527 flat angles C4'-P-C4' energy: -148.439 flat angles P-C4'-P energy: -92.569 tors. eta vs tors. theta energy: -204.940 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: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2346.548824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.548824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.200552 (E_RNA) where: Base-Base interactions energy: -1673.297 where: short stacking energy: -703.796 Base-Backbone interact. energy: -0.672 local terms energy: -677.231630 where: bonds (distance) C4'-P energy: -120.860 bonds (distance) P-C4' energy: -117.695 flat angles C4'-P-C4' energy: -154.432 flat angles P-C4'-P energy: -85.138 tors. eta vs tors. theta energy: -199.107 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2285.165342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.165342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.944550 (E_RNA) where: Base-Base interactions energy: -1669.205 where: short stacking energy: -686.821 Base-Backbone interact. energy: -0.537 local terms energy: -620.202699 where: bonds (distance) C4'-P energy: -92.803 bonds (distance) P-C4' energy: -98.108 flat angles C4'-P-C4' energy: -136.640 flat angles P-C4'-P energy: -85.314 tors. eta vs tors. theta energy: -207.337 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -2198.440757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.440757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.709315 (E_RNA) where: Base-Base interactions energy: -1604.997 where: short stacking energy: -638.965 Base-Backbone interact. energy: -1.560 local terms energy: -599.152312 where: bonds (distance) C4'-P energy: -106.552 bonds (distance) P-C4' energy: -116.189 flat angles C4'-P-C4' energy: -125.306 flat angles P-C4'-P energy: -78.760 tors. eta vs tors. theta energy: -172.345 Dist. restrs. and SS energy: 7.269 (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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -2243.184414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.184414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.875858 (E_RNA) where: Base-Base interactions energy: -1601.105 where: short stacking energy: -670.044 Base-Backbone interact. energy: -0.377 local terms energy: -646.393750 where: bonds (distance) C4'-P energy: -114.695 bonds (distance) P-C4' energy: -100.995 flat angles C4'-P-C4' energy: -145.676 flat angles P-C4'-P energy: -81.696 tors. eta vs tors. theta energy: -203.331 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -2165.504159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.504159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.039113 (E_RNA) where: Base-Base interactions energy: -1546.976 where: short stacking energy: -634.956 Base-Backbone interact. energy: -2.107 local terms energy: -619.955742 where: bonds (distance) C4'-P energy: -110.352 bonds (distance) P-C4' energy: -95.235 flat angles C4'-P-C4' energy: -141.608 flat angles P-C4'-P energy: -86.775 tors. eta vs tors. theta energy: -185.986 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: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1906.513943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.513943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.593736 (E_RNA) where: Base-Base interactions energy: -1388.183 where: short stacking energy: -548.342 Base-Backbone interact. energy: 1.625 local terms energy: -533.035768 where: bonds (distance) C4'-P energy: -87.312 bonds (distance) P-C4' energy: -87.907 flat angles C4'-P-C4' energy: -112.396 flat angles P-C4'-P energy: -87.039 tors. eta vs tors. theta energy: -158.381 Dist. restrs. and SS energy: 13.080 (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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2553.677117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.677117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.401953 (E_RNA) where: Base-Base interactions energy: -1847.090 where: short stacking energy: -751.557 Base-Backbone interact. energy: -1.485 local terms energy: -707.826907 where: bonds (distance) C4'-P energy: -109.760 bonds (distance) P-C4' energy: -127.502 flat angles C4'-P-C4' energy: -158.632 flat angles P-C4'-P energy: -101.988 tors. eta vs tors. theta energy: -209.946 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2495.029417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.029417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.460604 (E_RNA) where: Base-Base interactions energy: -1805.586 where: short stacking energy: -734.787 Base-Backbone interact. energy: -0.447 local terms energy: -691.427170 where: bonds (distance) C4'-P energy: -124.828 bonds (distance) P-C4' energy: -116.860 flat angles C4'-P-C4' energy: -145.087 flat angles P-C4'-P energy: -100.748 tors. eta vs tors. theta energy: -203.905 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2433.611541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.611541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.418555 (E_RNA) where: Base-Base interactions energy: -1736.214 where: short stacking energy: -730.821 Base-Backbone interact. energy: -2.442 local terms energy: -697.763150 where: bonds (distance) C4'-P energy: -110.023 bonds (distance) P-C4' energy: -135.052 flat angles C4'-P-C4' energy: -149.969 flat angles P-C4'-P energy: -92.096 tors. eta vs tors. theta energy: -210.622 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: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2429.164814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.164814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.954965 (E_RNA) where: Base-Base interactions energy: -1736.327 where: short stacking energy: -689.025 Base-Backbone interact. energy: -0.915 local terms energy: -694.712316 where: bonds (distance) C4'-P energy: -126.361 bonds (distance) P-C4' energy: -122.535 flat angles C4'-P-C4' energy: -145.046 flat angles P-C4'-P energy: -98.386 tors. eta vs tors. theta energy: -202.384 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: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2322.496554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.496554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.099963 (E_RNA) where: Base-Base interactions energy: -1663.451 where: short stacking energy: -707.416 Base-Backbone interact. energy: -1.812 local terms energy: -666.836793 where: bonds (distance) C4'-P energy: -112.756 bonds (distance) P-C4' energy: -109.964 flat angles C4'-P-C4' energy: -149.050 flat angles P-C4'-P energy: -100.181 tors. eta vs tors. theta energy: -194.885 Dist. restrs. and SS energy: 9.603 (S_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: 71 Temperature: 1.150000 Total energy: -2276.942364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.942364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.936484 (E_RNA) where: Base-Base interactions energy: -1654.315 where: short stacking energy: -698.762 Base-Backbone interact. energy: 2.497 local terms energy: -627.117736 where: bonds (distance) C4'-P energy: -95.874 bonds (distance) P-C4' energy: -113.522 flat angles C4'-P-C4' energy: -131.623 flat angles P-C4'-P energy: -86.826 tors. eta vs tors. theta energy: -199.273 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -2187.285098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.285098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.822573 (E_RNA) where: Base-Base interactions energy: -1563.396 where: short stacking energy: -649.027 Base-Backbone interact. energy: -3.728 local terms energy: -623.697970 where: bonds (distance) C4'-P energy: -104.137 bonds (distance) P-C4' energy: -105.338 flat angles C4'-P-C4' energy: -140.177 flat angles P-C4'-P energy: -85.332 tors. eta vs tors. theta energy: -188.714 Dist. restrs. and SS energy: 3.537 (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: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -2196.854624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.854624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.601628 (E_RNA) where: Base-Base interactions energy: -1598.477 where: short stacking energy: -637.096 Base-Backbone interact. energy: 1.830 local terms energy: -603.954610 where: bonds (distance) C4'-P energy: -95.129 bonds (distance) P-C4' energy: -108.080 flat angles C4'-P-C4' energy: -123.213 flat angles P-C4'-P energy: -91.522 tors. eta vs tors. theta energy: -186.010 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -2143.821656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.821656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.579321 (E_RNA) where: Base-Base interactions energy: -1548.267 where: short stacking energy: -650.473 Base-Backbone interact. energy: -0.088 local terms energy: -599.224121 where: bonds (distance) C4'-P energy: -94.226 bonds (distance) P-C4' energy: -89.300 flat angles C4'-P-C4' energy: -130.536 flat angles P-C4'-P energy: -86.912 tors. eta vs tors. theta energy: -198.250 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: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1884.856833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.856833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.314854 (E_RNA) where: Base-Base interactions energy: -1407.806 where: short stacking energy: -569.225 Base-Backbone interact. energy: 2.107 local terms energy: -493.615575 where: bonds (distance) C4'-P energy: -85.314 bonds (distance) P-C4' energy: -82.719 flat angles C4'-P-C4' energy: -107.597 flat angles P-C4'-P energy: -58.426 tors. eta vs tors. theta energy: -159.559 Dist. restrs. and SS energy: 14.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2556.140824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.140824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.687630 (E_RNA) where: Base-Base interactions energy: -1825.748 where: short stacking energy: -751.925 Base-Backbone interact. energy: -2.157 local terms energy: -730.782292 where: bonds (distance) C4'-P energy: -116.060 bonds (distance) P-C4' energy: -147.338 flat angles C4'-P-C4' energy: -147.489 flat angles P-C4'-P energy: -104.167 tors. eta vs tors. theta energy: -215.728 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: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2508.809855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.809855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.931581 (E_RNA) where: Base-Base interactions energy: -1823.999 where: short stacking energy: -739.610 Base-Backbone interact. energy: 3.882 local terms energy: -690.815092 where: bonds (distance) C4'-P energy: -122.675 bonds (distance) P-C4' energy: -118.392 flat angles C4'-P-C4' energy: -146.399 flat angles P-C4'-P energy: -100.451 tors. eta vs tors. theta energy: -202.898 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2461.100019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.100019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.709776 (E_RNA) where: Base-Base interactions energy: -1758.262 where: short stacking energy: -718.893 Base-Backbone interact. energy: -0.964 local terms energy: -706.483924 where: bonds (distance) C4'-P energy: -114.386 bonds (distance) P-C4' energy: -126.098 flat angles C4'-P-C4' energy: -147.369 flat angles P-C4'-P energy: -101.962 tors. eta vs tors. theta energy: -216.670 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2400.660289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.660289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.306707 (E_RNA) where: Base-Base interactions energy: -1733.420 where: short stacking energy: -723.003 Base-Backbone interact. energy: 1.978 local terms energy: -672.865272 where: bonds (distance) C4'-P energy: -110.705 bonds (distance) P-C4' energy: -123.797 flat angles C4'-P-C4' energy: -140.549 flat angles P-C4'-P energy: -93.475 tors. eta vs tors. theta energy: -204.339 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2345.567429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.567429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.953078 (E_RNA) where: Base-Base interactions energy: -1688.008 where: short stacking energy: -698.979 Base-Backbone interact. energy: -2.424 local terms energy: -657.520621 where: bonds (distance) C4'-P energy: -118.848 bonds (distance) P-C4' energy: -100.330 flat angles C4'-P-C4' energy: -138.372 flat angles P-C4'-P energy: -91.524 tors. eta vs tors. theta energy: -208.446 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: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2296.500440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.500440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.908625 (E_RNA) where: Base-Base interactions energy: -1680.734 where: short stacking energy: -681.450 Base-Backbone interact. energy: -1.446 local terms energy: -616.728214 where: bonds (distance) C4'-P energy: -98.715 bonds (distance) P-C4' energy: -101.986 flat angles C4'-P-C4' energy: -127.277 flat angles P-C4'-P energy: -94.578 tors. eta vs tors. theta energy: -194.173 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -2261.767774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.767774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.619851 (E_RNA) where: Base-Base interactions energy: -1637.219 where: short stacking energy: -672.231 Base-Backbone interact. energy: -1.790 local terms energy: -625.610888 where: bonds (distance) C4'-P energy: -100.233 bonds (distance) P-C4' energy: -118.352 flat angles C4'-P-C4' energy: -124.290 flat angles P-C4'-P energy: -91.521 tors. eta vs tors. theta energy: -191.215 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -2154.236023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.236023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.088769 (E_RNA) where: Base-Base interactions energy: -1569.364 where: short stacking energy: -631.213 Base-Backbone interact. energy: -1.986 local terms energy: -593.738417 where: bonds (distance) C4'-P energy: -100.939 bonds (distance) P-C4' energy: -101.059 flat angles C4'-P-C4' energy: -141.431 flat angles P-C4'-P energy: -68.610 tors. eta vs tors. theta energy: -181.700 Dist. restrs. and SS energy: 10.853 (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: 72 Temperature: 1.300000 Total energy: -2086.684112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.684112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.614938 (E_RNA) where: Base-Base interactions energy: -1532.699 where: short stacking energy: -622.059 Base-Backbone interact. energy: 2.313 local terms energy: -562.228644 where: bonds (distance) C4'-P energy: -86.807 bonds (distance) P-C4' energy: -100.335 flat angles C4'-P-C4' energy: -125.366 flat angles P-C4'-P energy: -63.745 tors. eta vs tors. theta energy: -185.977 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1886.554161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.554161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.829823 (E_RNA) where: Base-Base interactions energy: -1330.186 where: short stacking energy: -537.003 Base-Backbone interact. energy: -0.882 local terms energy: -575.762425 where: bonds (distance) C4'-P energy: -106.499 bonds (distance) P-C4' energy: -114.010 flat angles C4'-P-C4' energy: -122.545 flat angles P-C4'-P energy: -69.717 tors. eta vs tors. theta energy: -162.991 Dist. restrs. and SS energy: 20.276 (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: 73 Temperature: 0.900000 Total energy: -2562.121006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.121006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.328257 (E_RNA) where: Base-Base interactions energy: -1810.953 where: short stacking energy: -760.117 Base-Backbone interact. energy: -2.673 local terms energy: -751.702118 where: bonds (distance) C4'-P energy: -136.856 bonds (distance) P-C4' energy: -130.202 flat angles C4'-P-C4' energy: -157.959 flat angles P-C4'-P energy: -105.708 tors. eta vs tors. theta energy: -220.977 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2514.329858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.329858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.644829 (E_RNA) where: Base-Base interactions energy: -1805.598 where: short stacking energy: -727.467 Base-Backbone interact. energy: -1.674 local terms energy: -710.372847 where: bonds (distance) C4'-P energy: -118.631 bonds (distance) P-C4' energy: -122.599 flat angles C4'-P-C4' energy: -149.152 flat angles P-C4'-P energy: -107.546 tors. eta vs tors. theta energy: -212.445 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2494.048862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.048862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.869938 (E_RNA) where: Base-Base interactions energy: -1778.967 where: short stacking energy: -731.384 Base-Backbone interact. energy: -1.481 local terms energy: -714.421686 where: bonds (distance) C4'-P energy: -131.644 bonds (distance) P-C4' energy: -124.323 flat angles C4'-P-C4' energy: -148.306 flat angles P-C4'-P energy: -93.593 tors. eta vs tors. theta energy: -216.556 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2393.320723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.320723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.264694 (E_RNA) where: Base-Base interactions energy: -1709.198 where: short stacking energy: -682.507 Base-Backbone interact. energy: 0.215 local terms energy: -689.281726 where: bonds (distance) C4'-P energy: -131.695 bonds (distance) P-C4' energy: -108.356 flat angles C4'-P-C4' energy: -144.569 flat angles P-C4'-P energy: -99.907 tors. eta vs tors. theta energy: -204.755 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: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2347.507675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.507675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.905028 (E_RNA) where: Base-Base interactions energy: -1689.942 where: short stacking energy: -710.859 Base-Backbone interact. energy: -3.801 local terms energy: -657.162667 where: bonds (distance) C4'-P energy: -92.196 bonds (distance) P-C4' energy: -119.188 flat angles C4'-P-C4' energy: -143.538 flat angles P-C4'-P energy: -90.505 tors. eta vs tors. theta energy: -211.736 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: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2268.182970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.182970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.250328 (E_RNA) where: Base-Base interactions energy: -1641.357 where: short stacking energy: -685.505 Base-Backbone interact. energy: -2.373 local terms energy: -628.520266 where: bonds (distance) C4'-P energy: -102.918 bonds (distance) P-C4' energy: -104.887 flat angles C4'-P-C4' energy: -131.385 flat angles P-C4'-P energy: -79.006 tors. eta vs tors. theta energy: -210.323 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -2253.944257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.944257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.262952 (E_RNA) where: Base-Base interactions energy: -1593.646 where: short stacking energy: -652.653 Base-Backbone interact. energy: -0.943 local terms energy: -661.673505 where: bonds (distance) C4'-P energy: -112.635 bonds (distance) P-C4' energy: -119.826 flat angles C4'-P-C4' energy: -142.831 flat angles P-C4'-P energy: -96.147 tors. eta vs tors. theta energy: -190.235 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -2138.674369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.674369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.472495 (E_RNA) where: Base-Base interactions energy: -1564.052 where: short stacking energy: -651.832 Base-Backbone interact. energy: -0.732 local terms energy: -583.688514 where: bonds (distance) C4'-P energy: -96.632 bonds (distance) P-C4' energy: -85.289 flat angles C4'-P-C4' energy: -136.596 flat angles P-C4'-P energy: -85.893 tors. eta vs tors. theta energy: -179.279 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -2064.483700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.483700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.949116 (E_RNA) where: Base-Base interactions energy: -1510.634 where: short stacking energy: -621.530 Base-Backbone interact. energy: -0.852 local terms energy: -558.462809 where: bonds (distance) C4'-P energy: -85.188 bonds (distance) P-C4' energy: -100.746 flat angles C4'-P-C4' energy: -124.676 flat angles P-C4'-P energy: -71.634 tors. eta vs tors. theta energy: -176.219 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: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1876.579548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.579548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.567262 (E_RNA) where: Base-Base interactions energy: -1333.456 where: short stacking energy: -573.547 Base-Backbone interact. energy: -0.417 local terms energy: -564.694096 where: bonds (distance) C4'-P energy: -98.849 bonds (distance) P-C4' energy: -108.088 flat angles C4'-P-C4' energy: -131.062 flat angles P-C4'-P energy: -62.784 tors. eta vs tors. theta energy: -163.911 Dist. restrs. and SS energy: 21.988 (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: 74 Temperature: 0.900000 Total energy: -2531.002470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.002470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.626905 (E_RNA) where: Base-Base interactions energy: -1801.039 where: short stacking energy: -716.397 Base-Backbone interact. energy: -1.169 local terms energy: -732.417985 where: bonds (distance) C4'-P energy: -139.174 bonds (distance) P-C4' energy: -135.619 flat angles C4'-P-C4' energy: -143.667 flat angles P-C4'-P energy: -106.565 tors. eta vs tors. theta energy: -207.393 Dist. restrs. and SS energy: 3.624 (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: 74 Temperature: 0.950000 Total energy: -2521.088816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.088816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.370322 (E_RNA) where: Base-Base interactions energy: -1805.594 where: short stacking energy: -757.114 Base-Backbone interact. energy: -4.264 local terms energy: -713.511888 where: bonds (distance) C4'-P energy: -121.680 bonds (distance) P-C4' energy: -121.168 flat angles C4'-P-C4' energy: -156.610 flat angles P-C4'-P energy: -94.780 tors. eta vs tors. theta energy: -219.273 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2453.122150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.122150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.695462 (E_RNA) where: Base-Base interactions energy: -1769.092 where: short stacking energy: -737.708 Base-Backbone interact. energy: -6.012 local terms energy: -680.591070 where: bonds (distance) C4'-P energy: -130.703 bonds (distance) P-C4' energy: -118.963 flat angles C4'-P-C4' energy: -143.054 flat angles P-C4'-P energy: -77.665 tors. eta vs tors. theta energy: -210.206 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2457.104209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.104209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.757476 (E_RNA) where: Base-Base interactions energy: -1748.235 where: short stacking energy: -726.143 Base-Backbone interact. energy: -2.056 local terms energy: -711.466920 where: bonds (distance) C4'-P energy: -109.998 bonds (distance) P-C4' energy: -139.730 flat angles C4'-P-C4' energy: -147.136 flat angles P-C4'-P energy: -95.185 tors. eta vs tors. theta energy: -219.417 Dist. restrs. and SS energy: 4.653 (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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2348.000717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.000717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.842384 (E_RNA) where: Base-Base interactions energy: -1672.545 where: short stacking energy: -704.179 Base-Backbone interact. energy: 1.321 local terms energy: -681.619038 where: bonds (distance) C4'-P energy: -112.357 bonds (distance) P-C4' energy: -115.882 flat angles C4'-P-C4' energy: -143.499 flat angles P-C4'-P energy: -100.745 tors. eta vs tors. theta energy: -209.136 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2245.796065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.796065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.761552 (E_RNA) where: Base-Base interactions energy: -1618.359 where: short stacking energy: -667.113 Base-Backbone interact. energy: -1.769 local terms energy: -630.633313 where: bonds (distance) C4'-P energy: -97.447 bonds (distance) P-C4' energy: -105.964 flat angles C4'-P-C4' energy: -138.730 flat angles P-C4'-P energy: -98.862 tors. eta vs tors. theta energy: -189.631 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: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2250.467735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.467735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.583225 (E_RNA) where: Base-Base interactions energy: -1635.687 where: short stacking energy: -668.510 Base-Backbone interact. energy: -0.559 local terms energy: -619.336706 where: bonds (distance) C4'-P energy: -106.375 bonds (distance) P-C4' energy: -98.818 flat angles C4'-P-C4' energy: -126.523 flat angles P-C4'-P energy: -99.207 tors. eta vs tors. theta energy: -188.414 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -2157.749155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.749155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.817957 (E_RNA) where: Base-Base interactions energy: -1564.921 where: short stacking energy: -619.829 Base-Backbone interact. energy: -3.149 local terms energy: -595.748433 where: bonds (distance) C4'-P energy: -99.062 bonds (distance) P-C4' energy: -111.096 flat angles C4'-P-C4' energy: -120.273 flat angles P-C4'-P energy: -80.139 tors. eta vs tors. theta energy: -185.178 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -2098.760288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.760288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.688117 (E_RNA) where: Base-Base interactions energy: -1533.426 where: short stacking energy: -629.227 Base-Backbone interact. energy: 0.074 local terms energy: -570.336363 where: bonds (distance) C4'-P energy: -96.090 bonds (distance) P-C4' energy: -89.984 flat angles C4'-P-C4' energy: -126.015 flat angles P-C4'-P energy: -77.602 tors. eta vs tors. theta energy: -180.645 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1906.906270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.906270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.089101 (E_RNA) where: Base-Base interactions energy: -1411.710 where: short stacking energy: -555.842 Base-Backbone interact. energy: -2.204 local terms energy: -509.176010 where: bonds (distance) C4'-P energy: -89.166 bonds (distance) P-C4' energy: -91.227 flat angles C4'-P-C4' energy: -110.766 flat angles P-C4'-P energy: -56.723 tors. eta vs tors. theta energy: -161.294 Dist. restrs. and SS energy: 16.183 (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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2549.243986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.243986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.103966 (E_RNA) where: Base-Base interactions energy: -1837.616 where: short stacking energy: -732.060 Base-Backbone interact. energy: -0.567 local terms energy: -714.920946 where: bonds (distance) C4'-P energy: -117.020 bonds (distance) P-C4' energy: -131.072 flat angles C4'-P-C4' energy: -157.207 flat angles P-C4'-P energy: -100.105 tors. eta vs tors. theta energy: -209.516 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2562.225369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.225369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.933287 (E_RNA) where: Base-Base interactions energy: -1833.922 where: short stacking energy: -743.227 Base-Backbone interact. energy: -1.978 local terms energy: -728.033723 where: bonds (distance) C4'-P energy: -146.857 bonds (distance) P-C4' energy: -121.042 flat angles C4'-P-C4' energy: -154.169 flat angles P-C4'-P energy: -97.599 tors. eta vs tors. theta energy: -208.366 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2442.305348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.305348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.919456 (E_RNA) where: Base-Base interactions energy: -1731.227 where: short stacking energy: -721.551 Base-Backbone interact. energy: -3.121 local terms energy: -712.571284 where: bonds (distance) C4'-P energy: -128.018 bonds (distance) P-C4' energy: -119.574 flat angles C4'-P-C4' energy: -154.179 flat angles P-C4'-P energy: -101.162 tors. eta vs tors. theta energy: -209.638 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2439.188466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.188466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.281758 (E_RNA) where: Base-Base interactions energy: -1721.030 where: short stacking energy: -701.977 Base-Backbone interact. energy: -1.617 local terms energy: -720.634562 where: bonds (distance) C4'-P energy: -114.193 bonds (distance) P-C4' energy: -131.671 flat angles C4'-P-C4' energy: -157.014 flat angles P-C4'-P energy: -105.320 tors. eta vs tors. theta energy: -212.437 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: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2336.899359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.899359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.135874 (E_RNA) where: Base-Base interactions energy: -1675.131 where: short stacking energy: -707.912 Base-Backbone interact. energy: -1.649 local terms energy: -663.355448 where: bonds (distance) C4'-P energy: -121.562 bonds (distance) P-C4' energy: -117.600 flat angles C4'-P-C4' energy: -133.156 flat angles P-C4'-P energy: -83.779 tors. eta vs tors. theta energy: -207.258 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2268.359575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.359575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.052515 (E_RNA) where: Base-Base interactions energy: -1635.705 where: short stacking energy: -675.226 Base-Backbone interact. energy: -0.680 local terms energy: -636.667281 where: bonds (distance) C4'-P energy: -109.446 bonds (distance) P-C4' energy: -116.516 flat angles C4'-P-C4' energy: -144.466 flat angles P-C4'-P energy: -77.172 tors. eta vs tors. theta energy: -189.067 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: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -2188.285384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.285384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.487460 (E_RNA) where: Base-Base interactions energy: -1569.401 where: short stacking energy: -650.750 Base-Backbone interact. energy: -1.391 local terms energy: -620.696176 where: bonds (distance) C4'-P energy: -103.048 bonds (distance) P-C4' energy: -104.979 flat angles C4'-P-C4' energy: -128.088 flat angles P-C4'-P energy: -93.244 tors. eta vs tors. theta energy: -191.337 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: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -2164.027522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.027522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.009398 (E_RNA) where: Base-Base interactions energy: -1563.526 where: short stacking energy: -645.496 Base-Backbone interact. energy: -1.718 local terms energy: -608.765148 where: bonds (distance) C4'-P energy: -115.941 bonds (distance) P-C4' energy: -109.323 flat angles C4'-P-C4' energy: -113.233 flat angles P-C4'-P energy: -76.217 tors. eta vs tors. theta energy: -194.051 Dist. restrs. and SS energy: 9.982 (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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -2080.514495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.514495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.012140 (E_RNA) where: Base-Base interactions energy: -1515.283 where: short stacking energy: -632.953 Base-Backbone interact. energy: -3.081 local terms energy: -574.647869 where: bonds (distance) C4'-P energy: -103.156 bonds (distance) P-C4' energy: -84.732 flat angles C4'-P-C4' energy: -114.267 flat angles P-C4'-P energy: -90.069 tors. eta vs tors. theta energy: -182.424 Dist. restrs. and SS energy: 12.498 (S_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: 75 Temperature: 1.350000 Total energy: -1924.475582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.475582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.324811 (E_RNA) where: Base-Base interactions energy: -1416.465 where: short stacking energy: -551.372 Base-Backbone interact. energy: -1.240 local terms energy: -519.620146 where: bonds (distance) C4'-P energy: -99.183 bonds (distance) P-C4' energy: -85.969 flat angles C4'-P-C4' energy: -120.779 flat angles P-C4'-P energy: -58.541 tors. eta vs tors. theta energy: -155.148 Dist. restrs. and SS energy: 12.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2561.504255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.504255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.524795 (E_RNA) where: Base-Base interactions energy: -1816.459 where: short stacking energy: -734.911 Base-Backbone interact. energy: -4.348 local terms energy: -743.718368 where: bonds (distance) C4'-P energy: -138.716 bonds (distance) P-C4' energy: -135.006 flat angles C4'-P-C4' energy: -156.962 flat angles P-C4'-P energy: -103.126 tors. eta vs tors. theta energy: -209.908 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2534.576635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.576635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.100024 (E_RNA) where: Base-Base interactions energy: -1807.207 where: short stacking energy: -710.598 Base-Backbone interact. energy: -2.458 local terms energy: -727.434472 where: bonds (distance) C4'-P energy: -123.681 bonds (distance) P-C4' energy: -130.565 flat angles C4'-P-C4' energy: -146.488 flat angles P-C4'-P energy: -110.111 tors. eta vs tors. theta energy: -216.589 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2442.805509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.805509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.147514 (E_RNA) where: Base-Base interactions energy: -1735.651 where: short stacking energy: -727.025 Base-Backbone interact. energy: -2.052 local terms energy: -707.444356 where: bonds (distance) C4'-P energy: -125.920 bonds (distance) P-C4' energy: -115.268 flat angles C4'-P-C4' energy: -148.539 flat angles P-C4'-P energy: -105.048 tors. eta vs tors. theta energy: -212.669 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: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2417.294163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.294163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.158123 (E_RNA) where: Base-Base interactions energy: -1741.388 where: short stacking energy: -702.102 Base-Backbone interact. energy: -4.674 local terms energy: -676.096098 where: bonds (distance) C4'-P energy: -101.750 bonds (distance) P-C4' energy: -115.772 flat angles C4'-P-C4' energy: -155.056 flat angles P-C4'-P energy: -95.493 tors. eta vs tors. theta energy: -208.025 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: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2327.781886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.781886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.510558 (E_RNA) where: Base-Base interactions energy: -1678.763 where: short stacking energy: -693.879 Base-Backbone interact. energy: -2.602 local terms energy: -650.145340 where: bonds (distance) C4'-P energy: -118.141 bonds (distance) P-C4' energy: -110.064 flat angles C4'-P-C4' energy: -137.553 flat angles P-C4'-P energy: -80.656 tors. eta vs tors. theta energy: -203.732 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2305.833965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.833965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.266732 (E_RNA) where: Base-Base interactions energy: -1639.139 where: short stacking energy: -682.483 Base-Backbone interact. energy: -1.024 local terms energy: -670.103716 where: bonds (distance) C4'-P energy: -132.732 bonds (distance) P-C4' energy: -108.643 flat angles C4'-P-C4' energy: -132.049 flat angles P-C4'-P energy: -98.016 tors. eta vs tors. theta energy: -198.664 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: 76 Temperature: 1.200000 Total energy: -2246.916548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.916548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.334829 (E_RNA) where: Base-Base interactions energy: -1643.183 where: short stacking energy: -676.764 Base-Backbone interact. energy: -1.211 local terms energy: -606.940321 where: bonds (distance) C4'-P energy: -104.692 bonds (distance) P-C4' energy: -91.461 flat angles C4'-P-C4' energy: -128.916 flat angles P-C4'-P energy: -94.100 tors. eta vs tors. theta energy: -187.771 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -2167.874046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.874046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.322386 (E_RNA) where: Base-Base interactions energy: -1534.460 where: short stacking energy: -625.521 Base-Backbone interact. energy: -1.893 local terms energy: -639.969392 where: bonds (distance) C4'-P energy: -106.229 bonds (distance) P-C4' energy: -126.791 flat angles C4'-P-C4' energy: -130.547 flat angles P-C4'-P energy: -87.554 tors. eta vs tors. theta energy: -188.848 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -2146.066860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.066860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.305794 (E_RNA) where: Base-Base interactions energy: -1560.053 where: short stacking energy: -618.636 Base-Backbone interact. energy: -1.927 local terms energy: -593.325539 where: bonds (distance) C4'-P energy: -103.906 bonds (distance) P-C4' energy: -95.636 flat angles C4'-P-C4' energy: -118.892 flat angles P-C4'-P energy: -78.554 tors. eta vs tors. theta energy: -196.338 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1929.388303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.388303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.908841 (E_RNA) where: Base-Base interactions energy: -1409.859 where: short stacking energy: -566.781 Base-Backbone interact. energy: 0.717 local terms energy: -531.766666 where: bonds (distance) C4'-P energy: -93.329 bonds (distance) P-C4' energy: -83.398 flat angles C4'-P-C4' energy: -109.692 flat angles P-C4'-P energy: -76.998 tors. eta vs tors. theta energy: -168.349 Dist. restrs. and SS energy: 11.521 (S_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: 77 Temperature: 0.900000 Total energy: -2558.821854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.821854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.559077 (E_RNA) where: Base-Base interactions energy: -1823.239 where: short stacking energy: -748.898 Base-Backbone interact. energy: -2.298 local terms energy: -736.021951 where: bonds (distance) C4'-P energy: -133.083 bonds (distance) P-C4' energy: -134.004 flat angles C4'-P-C4' energy: -151.492 flat angles P-C4'-P energy: -106.289 tors. eta vs tors. theta energy: -211.155 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2551.496536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.496536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.639894 (E_RNA) where: Base-Base interactions energy: -1833.072 where: short stacking energy: -763.320 Base-Backbone interact. energy: -0.135 local terms energy: -719.432957 where: bonds (distance) C4'-P energy: -111.502 bonds (distance) P-C4' energy: -125.167 flat angles C4'-P-C4' energy: -147.877 flat angles P-C4'-P energy: -108.918 tors. eta vs tors. theta energy: -225.968 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2458.601752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.601752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.469860 (E_RNA) where: Base-Base interactions energy: -1761.210 where: short stacking energy: -752.839 Base-Backbone interact. energy: -2.585 local terms energy: -698.674745 where: bonds (distance) C4'-P energy: -123.167 bonds (distance) P-C4' energy: -126.811 flat angles C4'-P-C4' energy: -149.019 flat angles P-C4'-P energy: -93.562 tors. eta vs tors. theta energy: -206.116 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2428.657640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.657640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.513793 (E_RNA) where: Base-Base interactions energy: -1733.830 where: short stacking energy: -718.252 Base-Backbone interact. energy: -3.132 local terms energy: -695.552511 where: bonds (distance) C4'-P energy: -128.062 bonds (distance) P-C4' energy: -117.303 flat angles C4'-P-C4' energy: -144.712 flat angles P-C4'-P energy: -92.273 tors. eta vs tors. theta energy: -213.202 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2363.010945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.010945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.748286 (E_RNA) where: Base-Base interactions energy: -1710.984 where: short stacking energy: -693.539 Base-Backbone interact. energy: -2.712 local terms energy: -659.052733 where: bonds (distance) C4'-P energy: -103.076 bonds (distance) P-C4' energy: -127.378 flat angles C4'-P-C4' energy: -140.141 flat angles P-C4'-P energy: -84.626 tors. eta vs tors. theta energy: -203.832 Dist. restrs. and SS energy: 9.737 (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: 77 Temperature: 1.150000 Total energy: -2281.093912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.093912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.327495 (E_RNA) where: Base-Base interactions energy: -1652.733 where: short stacking energy: -668.769 Base-Backbone interact. energy: -1.960 local terms energy: -633.634295 where: bonds (distance) C4'-P energy: -102.278 bonds (distance) P-C4' energy: -109.627 flat angles C4'-P-C4' energy: -139.328 flat angles P-C4'-P energy: -83.504 tors. eta vs tors. theta energy: -198.897 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -2243.355751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.355751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.561557 (E_RNA) where: Base-Base interactions energy: -1597.640 where: short stacking energy: -677.741 Base-Backbone interact. energy: -2.561 local terms energy: -648.360854 where: bonds (distance) C4'-P energy: -102.211 bonds (distance) P-C4' energy: -115.943 flat angles C4'-P-C4' energy: -126.697 flat angles P-C4'-P energy: -103.393 tors. eta vs tors. theta energy: -200.117 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: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -2146.066762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.066762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.881996 (E_RNA) where: Base-Base interactions energy: -1548.923 where: short stacking energy: -648.694 Base-Backbone interact. energy: -3.717 local terms energy: -599.241994 where: bonds (distance) C4'-P energy: -103.807 bonds (distance) P-C4' energy: -96.733 flat angles C4'-P-C4' energy: -137.518 flat angles P-C4'-P energy: -75.070 tors. eta vs tors. theta energy: -186.115 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: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -2079.879065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.879065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.952619 (E_RNA) where: Base-Base interactions energy: -1527.220 where: short stacking energy: -619.710 Base-Backbone interact. energy: 3.306 local terms energy: -560.038691 where: bonds (distance) C4'-P energy: -102.851 bonds (distance) P-C4' energy: -92.567 flat angles C4'-P-C4' energy: -123.539 flat angles P-C4'-P energy: -66.431 tors. eta vs tors. theta energy: -174.651 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1942.807286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.807286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.891435 (E_RNA) where: Base-Base interactions energy: -1396.076 where: short stacking energy: -564.801 Base-Backbone interact. energy: 0.127 local terms energy: -557.942946 where: bonds (distance) C4'-P energy: -110.951 bonds (distance) P-C4' energy: -115.391 flat angles C4'-P-C4' energy: -105.570 flat angles P-C4'-P energy: -63.129 tors. eta vs tors. theta energy: -162.901 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2547.476666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.476666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.349825 (E_RNA) where: Base-Base interactions energy: -1829.318 where: short stacking energy: -755.163 Base-Backbone interact. energy: -0.836 local terms energy: -721.195725 where: bonds (distance) C4'-P energy: -128.082 bonds (distance) P-C4' energy: -125.065 flat angles C4'-P-C4' energy: -150.464 flat angles P-C4'-P energy: -106.466 tors. eta vs tors. theta energy: -211.118 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2498.169972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.169972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.034479 (E_RNA) where: Base-Base interactions energy: -1786.821 where: short stacking energy: -746.873 Base-Backbone interact. energy: -3.246 local terms energy: -710.967494 where: bonds (distance) C4'-P energy: -129.025 bonds (distance) P-C4' energy: -112.693 flat angles C4'-P-C4' energy: -156.049 flat angles P-C4'-P energy: -99.312 tors. eta vs tors. theta energy: -213.889 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2482.093713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.093713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.277267 (E_RNA) where: Base-Base interactions energy: -1772.392 where: short stacking energy: -733.048 Base-Backbone interact. energy: -3.507 local terms energy: -709.377350 where: bonds (distance) C4'-P energy: -132.352 bonds (distance) P-C4' energy: -112.394 flat angles C4'-P-C4' energy: -152.915 flat angles P-C4'-P energy: -104.458 tors. eta vs tors. theta energy: -207.259 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2460.848079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.848079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.938739 (E_RNA) where: Base-Base interactions energy: -1782.169 where: short stacking energy: -718.810 Base-Backbone interact. energy: 0.998 local terms energy: -683.767939 where: bonds (distance) C4'-P energy: -120.048 bonds (distance) P-C4' energy: -109.751 flat angles C4'-P-C4' energy: -152.551 flat angles P-C4'-P energy: -90.156 tors. eta vs tors. theta energy: -211.261 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: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2358.309514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.309514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.375098 (E_RNA) where: Base-Base interactions energy: -1689.000 where: short stacking energy: -705.876 Base-Backbone interact. energy: -3.624 local terms energy: -671.750350 where: bonds (distance) C4'-P energy: -112.319 bonds (distance) P-C4' energy: -133.034 flat angles C4'-P-C4' energy: -140.142 flat angles P-C4'-P energy: -81.933 tors. eta vs tors. theta energy: -204.323 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2285.025522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.025522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.621246 (E_RNA) where: Base-Base interactions energy: -1659.624 where: short stacking energy: -692.787 Base-Backbone interact. energy: -1.011 local terms energy: -627.986091 where: bonds (distance) C4'-P energy: -95.071 bonds (distance) P-C4' energy: -100.121 flat angles C4'-P-C4' energy: -147.534 flat angles P-C4'-P energy: -83.196 tors. eta vs tors. theta energy: -202.063 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: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -2287.375255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.375255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.319004 (E_RNA) where: Base-Base interactions energy: -1623.471 where: short stacking energy: -676.746 Base-Backbone interact. energy: -0.528 local terms energy: -673.320680 where: bonds (distance) C4'-P energy: -119.144 bonds (distance) P-C4' energy: -120.467 flat angles C4'-P-C4' energy: -134.977 flat angles P-C4'-P energy: -99.515 tors. eta vs tors. theta energy: -199.218 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: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -2143.613208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.613208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.984764 (E_RNA) where: Base-Base interactions energy: -1538.427 where: short stacking energy: -618.701 Base-Backbone interact. energy: -2.108 local terms energy: -608.449527 where: bonds (distance) C4'-P energy: -102.030 bonds (distance) P-C4' energy: -105.948 flat angles C4'-P-C4' energy: -132.834 flat angles P-C4'-P energy: -88.385 tors. eta vs tors. theta energy: -179.253 Dist. restrs. and SS energy: 5.372 (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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -2090.402630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.402630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.728270 (E_RNA) where: Base-Base interactions energy: -1505.888 where: short stacking energy: -601.811 Base-Backbone interact. energy: -0.592 local terms energy: -589.247896 where: bonds (distance) C4'-P energy: -108.318 bonds (distance) P-C4' energy: -93.563 flat angles C4'-P-C4' energy: -129.615 flat angles P-C4'-P energy: -76.564 tors. eta vs tors. theta energy: -181.188 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1945.766073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.766073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.370661 (E_RNA) where: Base-Base interactions energy: -1417.474 where: short stacking energy: -575.789 Base-Backbone interact. energy: -2.992 local terms energy: -533.905246 where: bonds (distance) C4'-P energy: -113.663 bonds (distance) P-C4' energy: -86.820 flat angles C4'-P-C4' energy: -111.091 flat angles P-C4'-P energy: -64.295 tors. eta vs tors. theta energy: -158.037 Dist. restrs. and SS energy: 8.605 (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: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2552.577961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.577961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.378517 (E_RNA) where: Base-Base interactions energy: -1832.298 where: short stacking energy: -720.294 Base-Backbone interact. energy: -1.626 local terms energy: -721.454851 where: bonds (distance) C4'-P energy: -116.339 bonds (distance) P-C4' energy: -139.526 flat angles C4'-P-C4' energy: -148.989 flat angles P-C4'-P energy: -104.175 tors. eta vs tors. theta energy: -212.426 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2553.307453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.307453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.614594 (E_RNA) where: Base-Base interactions energy: -1818.214 where: short stacking energy: -749.417 Base-Backbone interact. energy: -0.407 local terms energy: -736.993381 where: bonds (distance) C4'-P energy: -124.706 bonds (distance) P-C4' energy: -133.119 flat angles C4'-P-C4' energy: -150.353 flat angles P-C4'-P energy: -106.944 tors. eta vs tors. theta energy: -221.871 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: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2452.495522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.495522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.830443 (E_RNA) where: Base-Base interactions energy: -1788.659 where: short stacking energy: -742.262 Base-Backbone interact. energy: -3.285 local terms energy: -662.885734 where: bonds (distance) C4'-P energy: -101.942 bonds (distance) P-C4' energy: -113.297 flat angles C4'-P-C4' energy: -153.021 flat angles P-C4'-P energy: -83.791 tors. eta vs tors. theta energy: -210.834 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2388.834121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.834121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.385976 (E_RNA) where: Base-Base interactions energy: -1694.323 where: short stacking energy: -690.275 Base-Backbone interact. energy: -4.851 local terms energy: -693.211515 where: bonds (distance) C4'-P energy: -115.944 bonds (distance) P-C4' energy: -122.540 flat angles C4'-P-C4' energy: -150.464 flat angles P-C4'-P energy: -98.840 tors. eta vs tors. theta energy: -205.423 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2336.603616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.603616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.123108 (E_RNA) where: Base-Base interactions energy: -1694.238 where: short stacking energy: -688.201 Base-Backbone interact. energy: -2.654 local terms energy: -644.230953 where: bonds (distance) C4'-P energy: -108.192 bonds (distance) P-C4' energy: -108.041 flat angles C4'-P-C4' energy: -142.409 flat angles P-C4'-P energy: -79.896 tors. eta vs tors. theta energy: -205.693 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: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2301.945441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.945441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.370857 (E_RNA) where: Base-Base interactions energy: -1683.439 where: short stacking energy: -684.868 Base-Backbone interact. energy: -2.120 local terms energy: -619.811757 where: bonds (distance) C4'-P energy: -113.709 bonds (distance) P-C4' energy: -104.771 flat angles C4'-P-C4' energy: -137.446 flat angles P-C4'-P energy: -71.827 tors. eta vs tors. theta energy: -192.059 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: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -2241.974796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.974796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.827634 (E_RNA) where: Base-Base interactions energy: -1607.635 where: short stacking energy: -641.603 Base-Backbone interact. energy: -1.063 local terms energy: -642.129525 where: bonds (distance) C4'-P energy: -98.891 bonds (distance) P-C4' energy: -125.238 flat angles C4'-P-C4' energy: -136.864 flat angles P-C4'-P energy: -81.334 tors. eta vs tors. theta energy: -199.802 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -2207.003580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.003580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.953431 (E_RNA) where: Base-Base interactions energy: -1587.406 where: short stacking energy: -649.415 Base-Backbone interact. energy: 2.706 local terms energy: -625.253183 where: bonds (distance) C4'-P energy: -117.876 bonds (distance) P-C4' energy: -104.566 flat angles C4'-P-C4' energy: -135.659 flat angles P-C4'-P energy: -77.498 tors. eta vs tors. theta energy: -189.654 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -2090.198799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.198799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.971364 (E_RNA) where: Base-Base interactions energy: -1533.099 where: short stacking energy: -601.722 Base-Backbone interact. energy: -2.333 local terms energy: -558.539755 where: bonds (distance) C4'-P energy: -116.148 bonds (distance) P-C4' energy: -81.655 flat angles C4'-P-C4' energy: -115.625 flat angles P-C4'-P energy: -83.563 tors. eta vs tors. theta energy: -161.549 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: 79 Temperature: 1.350000 Total energy: -1977.979931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.979931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.665597 (E_RNA) where: Base-Base interactions energy: -1422.341 where: short stacking energy: -577.842 Base-Backbone interact. energy: -0.614 local terms energy: -560.710220 where: bonds (distance) C4'-P energy: -111.197 bonds (distance) P-C4' energy: -98.724 flat angles C4'-P-C4' energy: -123.214 flat angles P-C4'-P energy: -64.801 tors. eta vs tors. theta energy: -162.774 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2557.287347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.287347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.222387 (E_RNA) where: Base-Base interactions energy: -1834.794 where: short stacking energy: -750.854 Base-Backbone interact. energy: -1.418 local terms energy: -724.010635 where: bonds (distance) C4'-P energy: -126.164 bonds (distance) P-C4' energy: -134.741 flat angles C4'-P-C4' energy: -148.084 flat angles P-C4'-P energy: -101.065 tors. eta vs tors. theta energy: -213.956 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: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2526.928545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.928545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.505628 (E_RNA) where: Base-Base interactions energy: -1798.328 where: short stacking energy: -736.222 Base-Backbone interact. energy: 2.328 local terms energy: -732.505737 where: bonds (distance) C4'-P energy: -127.627 bonds (distance) P-C4' energy: -138.139 flat angles C4'-P-C4' energy: -148.374 flat angles P-C4'-P energy: -100.009 tors. eta vs tors. theta energy: -218.357 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: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2458.682864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.682864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.341644 (E_RNA) where: Base-Base interactions energy: -1799.675 where: short stacking energy: -748.194 Base-Backbone interact. energy: -0.795 local terms energy: -659.871669 where: bonds (distance) C4'-P energy: -114.571 bonds (distance) P-C4' energy: -118.374 flat angles C4'-P-C4' energy: -133.902 flat angles P-C4'-P energy: -85.886 tors. eta vs tors. theta energy: -207.139 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2402.044561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.044561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.573591 (E_RNA) where: Base-Base interactions energy: -1734.442 where: short stacking energy: -694.485 Base-Backbone interact. energy: -2.019 local terms energy: -668.112750 where: bonds (distance) C4'-P energy: -103.983 bonds (distance) P-C4' energy: -125.330 flat angles C4'-P-C4' energy: -133.382 flat angles P-C4'-P energy: -103.389 tors. eta vs tors. theta energy: -202.028 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: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2328.887510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.887510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.787842 (E_RNA) where: Base-Base interactions energy: -1680.037 where: short stacking energy: -672.763 Base-Backbone interact. energy: -0.305 local terms energy: -654.445887 where: bonds (distance) C4'-P energy: -113.989 bonds (distance) P-C4' energy: -110.968 flat angles C4'-P-C4' energy: -135.688 flat angles P-C4'-P energy: -95.106 tors. eta vs tors. theta energy: -198.694 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2284.265065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.265065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.070218 (E_RNA) where: Base-Base interactions energy: -1650.503 where: short stacking energy: -687.963 Base-Backbone interact. energy: -2.734 local terms energy: -635.833635 where: bonds (distance) C4'-P energy: -90.623 bonds (distance) P-C4' energy: -122.541 flat angles C4'-P-C4' energy: -135.890 flat angles P-C4'-P energy: -81.161 tors. eta vs tors. theta energy: -205.618 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2224.743084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.743084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.198796 (E_RNA) where: Base-Base interactions energy: -1606.265 where: short stacking energy: -661.015 Base-Backbone interact. energy: -2.969 local terms energy: -618.965301 where: bonds (distance) C4'-P energy: -100.959 bonds (distance) P-C4' energy: -112.400 flat angles C4'-P-C4' energy: -129.136 flat angles P-C4'-P energy: -86.635 tors. eta vs tors. theta energy: -189.835 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: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -2176.697136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.697136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.949702 (E_RNA) where: Base-Base interactions energy: -1568.787 where: short stacking energy: -645.642 Base-Backbone interact. energy: -1.562 local terms energy: -616.600159 where: bonds (distance) C4'-P energy: -109.392 bonds (distance) P-C4' energy: -100.523 flat angles C4'-P-C4' energy: -142.889 flat angles P-C4'-P energy: -66.266 tors. eta vs tors. theta energy: -197.530 Dist. restrs. and SS energy: 10.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -2108.849143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.849143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.246395 (E_RNA) where: Base-Base interactions energy: -1506.890 where: short stacking energy: -618.292 Base-Backbone interact. energy: -2.951 local terms energy: -606.405777 where: bonds (distance) C4'-P energy: -100.549 bonds (distance) P-C4' energy: -110.315 flat angles C4'-P-C4' energy: -126.946 flat angles P-C4'-P energy: -77.527 tors. eta vs tors. theta energy: -191.069 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1966.994079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.994079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.296653 (E_RNA) where: Base-Base interactions energy: -1427.803 where: short stacking energy: -579.088 Base-Backbone interact. energy: -0.472 local terms energy: -551.021444 where: bonds (distance) C4'-P energy: -78.839 bonds (distance) P-C4' energy: -105.472 flat angles C4'-P-C4' energy: -123.798 flat angles P-C4'-P energy: -70.662 tors. eta vs tors. theta energy: -172.251 Dist. restrs. and SS energy: 12.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2543.060476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.060476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.873225 (E_RNA) where: Base-Base interactions energy: -1806.717 where: short stacking energy: -735.146 Base-Backbone interact. energy: -3.351 local terms energy: -735.805824 where: bonds (distance) C4'-P energy: -130.166 bonds (distance) P-C4' energy: -132.032 flat angles C4'-P-C4' energy: -153.662 flat angles P-C4'-P energy: -103.701 tors. eta vs tors. theta energy: -216.246 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: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2507.433677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.433677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.023692 (E_RNA) where: Base-Base interactions energy: -1797.825 where: short stacking energy: -740.929 Base-Backbone interact. energy: -3.920 local terms energy: -709.279259 where: bonds (distance) C4'-P energy: -130.686 bonds (distance) P-C4' energy: -119.895 flat angles C4'-P-C4' energy: -149.210 flat angles P-C4'-P energy: -96.308 tors. eta vs tors. theta energy: -213.181 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2428.805674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.805674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.698573 (E_RNA) where: Base-Base interactions energy: -1735.166 where: short stacking energy: -725.128 Base-Backbone interact. energy: -1.258 local terms energy: -694.274640 where: bonds (distance) C4'-P energy: -125.967 bonds (distance) P-C4' energy: -111.886 flat angles C4'-P-C4' energy: -149.043 flat angles P-C4'-P energy: -89.509 tors. eta vs tors. theta energy: -217.870 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2403.837655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.837655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.019590 (E_RNA) where: Base-Base interactions energy: -1743.652 where: short stacking energy: -695.963 Base-Backbone interact. energy: -2.491 local terms energy: -661.876943 where: bonds (distance) C4'-P energy: -104.184 bonds (distance) P-C4' energy: -115.719 flat angles C4'-P-C4' energy: -137.598 flat angles P-C4'-P energy: -99.370 tors. eta vs tors. theta energy: -205.006 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: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2351.229341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.229341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.948191 (E_RNA) where: Base-Base interactions energy: -1672.541 where: short stacking energy: -709.108 Base-Backbone interact. energy: -4.585 local terms energy: -677.821824 where: bonds (distance) C4'-P energy: -124.199 bonds (distance) P-C4' energy: -123.802 flat angles C4'-P-C4' energy: -148.249 flat angles P-C4'-P energy: -85.854 tors. eta vs tors. theta energy: -195.718 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2278.230446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.230446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.774979 (E_RNA) where: Base-Base interactions energy: -1612.567 where: short stacking energy: -666.740 Base-Backbone interact. energy: -0.717 local terms energy: -670.491572 where: bonds (distance) C4'-P energy: -125.857 bonds (distance) P-C4' energy: -115.397 flat angles C4'-P-C4' energy: -141.888 flat angles P-C4'-P energy: -90.698 tors. eta vs tors. theta energy: -196.651 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -2264.630282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.630282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.601492 (E_RNA) where: Base-Base interactions energy: -1612.235 where: short stacking energy: -669.156 Base-Backbone interact. energy: -2.499 local terms energy: -654.868019 where: bonds (distance) C4'-P energy: -126.466 bonds (distance) P-C4' energy: -115.730 flat angles C4'-P-C4' energy: -139.259 flat angles P-C4'-P energy: -78.913 tors. eta vs tors. theta energy: -194.500 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -2214.077258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.077258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.870529 (E_RNA) where: Base-Base interactions energy: -1600.035 where: short stacking energy: -654.443 Base-Backbone interact. energy: 0.487 local terms energy: -619.322594 where: bonds (distance) C4'-P energy: -106.069 bonds (distance) P-C4' energy: -99.703 flat angles C4'-P-C4' energy: -125.933 flat angles P-C4'-P energy: -97.302 tors. eta vs tors. theta energy: -190.316 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -2084.846669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.846669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.303674 (E_RNA) where: Base-Base interactions energy: -1518.801 where: short stacking energy: -609.901 Base-Backbone interact. energy: -1.181 local terms energy: -571.321924 where: bonds (distance) C4'-P energy: -100.113 bonds (distance) P-C4' energy: -82.849 flat angles C4'-P-C4' energy: -126.901 flat angles P-C4'-P energy: -82.424 tors. eta vs tors. theta energy: -179.035 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -2011.371841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.371841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.281215 (E_RNA) where: Base-Base interactions energy: -1458.173 where: short stacking energy: -616.869 Base-Backbone interact. energy: -0.262 local terms energy: -561.845748 where: bonds (distance) C4'-P energy: -92.496 bonds (distance) P-C4' energy: -95.819 flat angles C4'-P-C4' energy: -132.019 flat angles P-C4'-P energy: -66.972 tors. eta vs tors. theta energy: -174.540 Dist. restrs. and SS energy: 8.909 (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: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2552.880922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.880922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.514562 (E_RNA) where: Base-Base interactions energy: -1829.166 where: short stacking energy: -751.217 Base-Backbone interact. energy: -2.681 local terms energy: -723.667553 where: bonds (distance) C4'-P energy: -139.663 bonds (distance) P-C4' energy: -106.061 flat angles C4'-P-C4' energy: -152.262 flat angles P-C4'-P energy: -102.129 tors. eta vs tors. theta energy: -223.553 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2500.788420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.788420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.765752 (E_RNA) where: Base-Base interactions energy: -1775.875 where: short stacking energy: -742.527 Base-Backbone interact. energy: -3.039 local terms energy: -724.851174 where: bonds (distance) C4'-P energy: -133.937 bonds (distance) P-C4' energy: -122.447 flat angles C4'-P-C4' energy: -156.216 flat angles P-C4'-P energy: -94.217 tors. eta vs tors. theta energy: -218.034 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2492.926226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.926226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.416031 (E_RNA) where: Base-Base interactions energy: -1782.874 where: short stacking energy: -732.939 Base-Backbone interact. energy: -3.471 local terms energy: -709.070392 where: bonds (distance) C4'-P energy: -134.282 bonds (distance) P-C4' energy: -128.674 flat angles C4'-P-C4' energy: -143.894 flat angles P-C4'-P energy: -98.152 tors. eta vs tors. theta energy: -204.068 Dist. restrs. and SS energy: 2.490 (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: 82 Temperature: 1.050000 Total energy: -2386.980966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.980966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.152593 (E_RNA) where: Base-Base interactions energy: -1731.713 where: short stacking energy: -721.477 Base-Backbone interact. energy: -1.525 local terms energy: -656.915128 where: bonds (distance) C4'-P energy: -102.256 bonds (distance) P-C4' energy: -119.521 flat angles C4'-P-C4' energy: -131.200 flat angles P-C4'-P energy: -99.339 tors. eta vs tors. theta energy: -204.600 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: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2364.395530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.395530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.176683 (E_RNA) where: Base-Base interactions energy: -1674.250 where: short stacking energy: -692.018 Base-Backbone interact. energy: -2.395 local terms energy: -693.531107 where: bonds (distance) C4'-P energy: -126.844 bonds (distance) P-C4' energy: -125.685 flat angles C4'-P-C4' energy: -151.303 flat angles P-C4'-P energy: -83.999 tors. eta vs tors. theta energy: -205.700 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2302.995576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.995576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.195453 (E_RNA) where: Base-Base interactions energy: -1637.758 where: short stacking energy: -674.602 Base-Backbone interact. energy: -4.198 local terms energy: -664.239774 where: bonds (distance) C4'-P energy: -113.902 bonds (distance) P-C4' energy: -122.306 flat angles C4'-P-C4' energy: -142.100 flat angles P-C4'-P energy: -90.378 tors. eta vs tors. theta energy: -195.553 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -2234.607271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.607271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.069542 (E_RNA) where: Base-Base interactions energy: -1620.123 where: short stacking energy: -666.639 Base-Backbone interact. energy: -1.161 local terms energy: -616.784974 where: bonds (distance) C4'-P energy: -107.004 bonds (distance) P-C4' energy: -106.222 flat angles C4'-P-C4' energy: -134.301 flat angles P-C4'-P energy: -84.777 tors. eta vs tors. theta energy: -184.480 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: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -2164.841920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.841920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.451459 (E_RNA) where: Base-Base interactions energy: -1551.996 where: short stacking energy: -640.042 Base-Backbone interact. energy: -1.415 local terms energy: -619.040274 where: bonds (distance) C4'-P energy: -92.988 bonds (distance) P-C4' energy: -104.136 flat angles C4'-P-C4' energy: -136.549 flat angles P-C4'-P energy: -98.654 tors. eta vs tors. theta energy: -186.712 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -2109.025228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.025228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.409426 (E_RNA) where: Base-Base interactions energy: -1541.083 where: short stacking energy: -615.417 Base-Backbone interact. energy: 3.263 local terms energy: -576.589438 where: bonds (distance) C4'-P energy: -95.440 bonds (distance) P-C4' energy: -106.817 flat angles C4'-P-C4' energy: -130.708 flat angles P-C4'-P energy: -70.278 tors. eta vs tors. theta energy: -173.346 Dist. restrs. and SS energy: 5.384 (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: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -2056.959082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.959082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.522610 (E_RNA) where: Base-Base interactions energy: -1511.958 where: short stacking energy: -579.345 Base-Backbone interact. energy: -1.524 local terms energy: -550.040919 where: bonds (distance) C4'-P energy: -98.002 bonds (distance) P-C4' energy: -81.242 flat angles C4'-P-C4' energy: -123.117 flat angles P-C4'-P energy: -80.166 tors. eta vs tors. theta energy: -167.514 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2568.913152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.913152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.221848 (E_RNA) where: Base-Base interactions energy: -1847.478 where: short stacking energy: -736.345 Base-Backbone interact. energy: -3.479 local terms energy: -720.264647 where: bonds (distance) C4'-P energy: -126.764 bonds (distance) P-C4' energy: -133.327 flat angles C4'-P-C4' energy: -152.917 flat angles P-C4'-P energy: -94.755 tors. eta vs tors. theta energy: -212.502 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2510.203497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.203497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.308468 (E_RNA) where: Base-Base interactions energy: -1805.298 where: short stacking energy: -757.611 Base-Backbone interact. energy: 0.094 local terms energy: -707.104198 where: bonds (distance) C4'-P energy: -112.533 bonds (distance) P-C4' energy: -127.312 flat angles C4'-P-C4' energy: -149.605 flat angles P-C4'-P energy: -97.561 tors. eta vs tors. theta energy: -220.092 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2471.387775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.387775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.061089 (E_RNA) where: Base-Base interactions energy: -1780.991 where: short stacking energy: -698.539 Base-Backbone interact. energy: -3.267 local terms energy: -689.802909 where: bonds (distance) C4'-P energy: -114.926 bonds (distance) P-C4' energy: -122.667 flat angles C4'-P-C4' energy: -149.370 flat angles P-C4'-P energy: -101.131 tors. eta vs tors. theta energy: -201.710 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2391.301623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.301623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.483211 (E_RNA) where: Base-Base interactions energy: -1688.890 where: short stacking energy: -698.131 Base-Backbone interact. energy: -1.472 local terms energy: -704.121218 where: bonds (distance) C4'-P energy: -127.013 bonds (distance) P-C4' energy: -122.175 flat angles C4'-P-C4' energy: -152.642 flat angles P-C4'-P energy: -101.842 tors. eta vs tors. theta energy: -200.448 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2343.632171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.632171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.558596 (E_RNA) where: Base-Base interactions energy: -1693.883 where: short stacking energy: -688.860 Base-Backbone interact. energy: -3.667 local terms energy: -650.008301 where: bonds (distance) C4'-P energy: -106.920 bonds (distance) P-C4' energy: -111.247 flat angles C4'-P-C4' energy: -137.791 flat angles P-C4'-P energy: -90.066 tors. eta vs tors. theta energy: -203.985 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2309.697637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.697637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.365844 (E_RNA) where: Base-Base interactions energy: -1667.095 where: short stacking energy: -684.144 Base-Backbone interact. energy: -0.677 local terms energy: -648.594452 where: bonds (distance) C4'-P energy: -115.762 bonds (distance) P-C4' energy: -104.675 flat angles C4'-P-C4' energy: -135.286 flat angles P-C4'-P energy: -89.834 tors. eta vs tors. theta energy: -203.038 Dist. restrs. and SS energy: 6.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -2211.789225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.789225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.305641 (E_RNA) where: Base-Base interactions energy: -1598.115 where: short stacking energy: -637.871 Base-Backbone interact. energy: -2.454 local terms energy: -613.736048 where: bonds (distance) C4'-P energy: -97.601 bonds (distance) P-C4' energy: -98.438 flat angles C4'-P-C4' energy: -149.507 flat angles P-C4'-P energy: -78.720 tors. eta vs tors. theta energy: -189.469 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -2176.513321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.513321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.665809 (E_RNA) where: Base-Base interactions energy: -1570.823 where: short stacking energy: -631.256 Base-Backbone interact. energy: -2.712 local terms energy: -606.130719 where: bonds (distance) C4'-P energy: -105.145 bonds (distance) P-C4' energy: -117.537 flat angles C4'-P-C4' energy: -136.227 flat angles P-C4'-P energy: -69.445 tors. eta vs tors. theta energy: -177.777 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: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -2078.447862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.447862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.301368 (E_RNA) where: Base-Base interactions energy: -1515.494 where: short stacking energy: -631.137 Base-Backbone interact. energy: 3.774 local terms energy: -572.581511 where: bonds (distance) C4'-P energy: -108.563 bonds (distance) P-C4' energy: -96.385 flat angles C4'-P-C4' energy: -123.699 flat angles P-C4'-P energy: -71.624 tors. eta vs tors. theta energy: -172.311 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -2102.138275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.138275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.397969 (E_RNA) where: Base-Base interactions energy: -1551.556 where: short stacking energy: -634.947 Base-Backbone interact. energy: 1.479 local terms energy: -557.321336 where: bonds (distance) C4'-P energy: -106.165 bonds (distance) P-C4' energy: -98.457 flat angles C4'-P-C4' energy: -112.931 flat angles P-C4'-P energy: -70.046 tors. eta vs tors. theta energy: -169.723 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2581.288308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.288308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.051146 (E_RNA) where: Base-Base interactions energy: -1857.885 where: short stacking energy: -740.720 Base-Backbone interact. energy: -2.550 local terms energy: -722.615512 where: bonds (distance) C4'-P energy: -129.550 bonds (distance) P-C4' energy: -133.496 flat angles C4'-P-C4' energy: -150.885 flat angles P-C4'-P energy: -100.632 tors. eta vs tors. theta energy: -208.052 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2483.760272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.760272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.037741 (E_RNA) where: Base-Base interactions energy: -1783.517 where: short stacking energy: -711.158 Base-Backbone interact. energy: -2.812 local terms energy: -700.709234 where: bonds (distance) C4'-P energy: -121.966 bonds (distance) P-C4' energy: -138.828 flat angles C4'-P-C4' energy: -146.018 flat angles P-C4'-P energy: -95.007 tors. eta vs tors. theta energy: -198.891 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2507.748738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.748738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.617705 (E_RNA) where: Base-Base interactions energy: -1809.583 where: short stacking energy: -734.770 Base-Backbone interact. energy: -0.318 local terms energy: -700.716705 where: bonds (distance) C4'-P energy: -126.462 bonds (distance) P-C4' energy: -125.221 flat angles C4'-P-C4' energy: -144.479 flat angles P-C4'-P energy: -94.682 tors. eta vs tors. theta energy: -209.873 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2416.179576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.179576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.073974 (E_RNA) where: Base-Base interactions energy: -1729.978 where: short stacking energy: -733.308 Base-Backbone interact. energy: -1.237 local terms energy: -687.859527 where: bonds (distance) C4'-P energy: -101.498 bonds (distance) P-C4' energy: -133.525 flat angles C4'-P-C4' energy: -143.904 flat angles P-C4'-P energy: -99.099 tors. eta vs tors. theta energy: -209.834 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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2352.702159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.702159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.712050 (E_RNA) where: Base-Base interactions energy: -1680.118 where: short stacking energy: -702.842 Base-Backbone interact. energy: -1.052 local terms energy: -674.542587 where: bonds (distance) C4'-P energy: -110.438 bonds (distance) P-C4' energy: -122.436 flat angles C4'-P-C4' energy: -141.287 flat angles P-C4'-P energy: -104.459 tors. eta vs tors. theta energy: -195.923 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2289.736866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.736866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.073805 (E_RNA) where: Base-Base interactions energy: -1663.530 where: short stacking energy: -680.594 Base-Backbone interact. energy: -0.186 local terms energy: -631.357123 where: bonds (distance) C4'-P energy: -103.491 bonds (distance) P-C4' energy: -108.736 flat angles C4'-P-C4' energy: -132.926 flat angles P-C4'-P energy: -89.575 tors. eta vs tors. theta energy: -196.629 Dist. restrs. and SS energy: 5.337 (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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -2225.602020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.602020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.996484 (E_RNA) where: Base-Base interactions energy: -1602.687 where: short stacking energy: -657.831 Base-Backbone interact. energy: -3.008 local terms energy: -625.300861 where: bonds (distance) C4'-P energy: -106.750 bonds (distance) P-C4' energy: -101.212 flat angles C4'-P-C4' energy: -129.255 flat angles P-C4'-P energy: -87.966 tors. eta vs tors. theta energy: -200.118 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: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -2189.615666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.615666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.280325 (E_RNA) where: Base-Base interactions energy: -1572.466 where: short stacking energy: -646.354 Base-Backbone interact. energy: -4.374 local terms energy: -620.440295 where: bonds (distance) C4'-P energy: -110.462 bonds (distance) P-C4' energy: -90.724 flat angles C4'-P-C4' energy: -136.425 flat angles P-C4'-P energy: -87.904 tors. eta vs tors. theta energy: -194.925 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -2106.295791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.295791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.150829 (E_RNA) where: Base-Base interactions energy: -1521.161 where: short stacking energy: -640.115 Base-Backbone interact. energy: 3.876 local terms energy: -595.865943 where: bonds (distance) C4'-P energy: -91.031 bonds (distance) P-C4' energy: -108.017 flat angles C4'-P-C4' energy: -119.850 flat angles P-C4'-P energy: -96.680 tors. eta vs tors. theta energy: -180.288 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -2047.924381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.924381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.879170 (E_RNA) where: Base-Base interactions energy: -1489.412 where: short stacking energy: -611.938 Base-Backbone interact. energy: -3.482 local terms energy: -560.985028 where: bonds (distance) C4'-P energy: -94.771 bonds (distance) P-C4' energy: -102.398 flat angles C4'-P-C4' energy: -115.119 flat angles P-C4'-P energy: -70.678 tors. eta vs tors. theta energy: -178.019 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: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2564.390426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.390426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.999772 (E_RNA) where: Base-Base interactions energy: -1856.216 where: short stacking energy: -752.413 Base-Backbone interact. energy: -1.065 local terms energy: -708.718182 where: bonds (distance) C4'-P energy: -118.466 bonds (distance) P-C4' energy: -128.419 flat angles C4'-P-C4' energy: -157.885 flat angles P-C4'-P energy: -87.091 tors. eta vs tors. theta energy: -216.856 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2546.506563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.506563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.970662 (E_RNA) where: Base-Base interactions energy: -1822.254 where: short stacking energy: -742.371 Base-Backbone interact. energy: -3.634 local terms energy: -723.083112 where: bonds (distance) C4'-P energy: -119.741 bonds (distance) P-C4' energy: -130.956 flat angles C4'-P-C4' energy: -150.113 flat angles P-C4'-P energy: -101.046 tors. eta vs tors. theta energy: -221.227 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2449.791833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.791833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.198635 (E_RNA) where: Base-Base interactions energy: -1780.367 where: short stacking energy: -708.058 Base-Backbone interact. energy: -1.127 local terms energy: -671.704590 where: bonds (distance) C4'-P energy: -104.088 bonds (distance) P-C4' energy: -127.785 flat angles C4'-P-C4' energy: -135.760 flat angles P-C4'-P energy: -95.675 tors. eta vs tors. theta energy: -208.397 Dist. restrs. and SS energy: 3.407 (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: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2432.539083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.539083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.931339 (E_RNA) where: Base-Base interactions energy: -1745.369 where: short stacking energy: -719.163 Base-Backbone interact. energy: -3.395 local terms energy: -686.166942 where: bonds (distance) C4'-P energy: -116.049 bonds (distance) P-C4' energy: -127.276 flat angles C4'-P-C4' energy: -144.561 flat angles P-C4'-P energy: -95.069 tors. eta vs tors. theta energy: -203.212 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2327.000232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.000232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.261469 (E_RNA) where: Base-Base interactions energy: -1680.478 where: short stacking energy: -670.596 Base-Backbone interact. energy: -1.314 local terms energy: -646.469473 where: bonds (distance) C4'-P energy: -116.363 bonds (distance) P-C4' energy: -123.031 flat angles C4'-P-C4' energy: -147.473 flat angles P-C4'-P energy: -63.628 tors. eta vs tors. theta energy: -195.975 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2300.078521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.078521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.493152 (E_RNA) where: Base-Base interactions energy: -1632.236 where: short stacking energy: -676.908 Base-Backbone interact. energy: -2.420 local terms energy: -669.837367 where: bonds (distance) C4'-P energy: -116.546 bonds (distance) P-C4' energy: -125.844 flat angles C4'-P-C4' energy: -143.619 flat angles P-C4'-P energy: -78.564 tors. eta vs tors. theta energy: -205.265 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2240.486268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.486268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.532588 (E_RNA) where: Base-Base interactions energy: -1612.786 where: short stacking energy: -654.708 Base-Backbone interact. energy: -3.391 local terms energy: -630.355118 where: bonds (distance) C4'-P energy: -109.721 bonds (distance) P-C4' energy: -103.934 flat angles C4'-P-C4' energy: -128.993 flat angles P-C4'-P energy: -90.199 tors. eta vs tors. theta energy: -197.509 Dist. restrs. and SS energy: 6.046 (S_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: 85 Temperature: 1.250000 Total energy: -2183.936993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.936993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.513777 (E_RNA) where: Base-Base interactions energy: -1583.716 where: short stacking energy: -620.825 Base-Backbone interact. energy: -2.732 local terms energy: -600.065368 where: bonds (distance) C4'-P energy: -95.715 bonds (distance) P-C4' energy: -108.603 flat angles C4'-P-C4' energy: -132.483 flat angles P-C4'-P energy: -87.092 tors. eta vs tors. theta energy: -176.173 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -2089.017039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.017039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.020894 (E_RNA) where: Base-Base interactions energy: -1501.995 where: short stacking energy: -616.082 Base-Backbone interact. energy: -1.387 local terms energy: -591.638811 where: bonds (distance) C4'-P energy: -100.802 bonds (distance) P-C4' energy: -108.082 flat angles C4'-P-C4' energy: -127.644 flat angles P-C4'-P energy: -75.913 tors. eta vs tors. theta energy: -179.197 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1985.639273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.639273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.091585 (E_RNA) where: Base-Base interactions energy: -1449.114 where: short stacking energy: -568.883 Base-Backbone interact. energy: -3.171 local terms energy: -548.806376 where: bonds (distance) C4'-P energy: -106.826 bonds (distance) P-C4' energy: -91.369 flat angles C4'-P-C4' energy: -115.499 flat angles P-C4'-P energy: -66.331 tors. eta vs tors. theta energy: -168.782 Dist. restrs. and SS energy: 15.452 (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: 86 Temperature: 0.900000 Total energy: -2567.463770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.463770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.395996 (E_RNA) where: Base-Base interactions energy: -1870.819 where: short stacking energy: -748.248 Base-Backbone interact. energy: 4.697 local terms energy: -706.274166 where: bonds (distance) C4'-P energy: -110.525 bonds (distance) P-C4' energy: -129.740 flat angles C4'-P-C4' energy: -147.806 flat angles P-C4'-P energy: -107.947 tors. eta vs tors. theta energy: -210.255 Dist. restrs. and SS energy: 4.932 (S_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: 86 Temperature: 0.950000 Total energy: -2514.946123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.946123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.094152 (E_RNA) where: Base-Base interactions energy: -1816.563 where: short stacking energy: -752.656 Base-Backbone interact. energy: -1.681 local terms energy: -698.850485 where: bonds (distance) C4'-P energy: -123.792 bonds (distance) P-C4' energy: -127.095 flat angles C4'-P-C4' energy: -139.451 flat angles P-C4'-P energy: -92.241 tors. eta vs tors. theta energy: -216.273 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2454.870034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.870034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.850675 (E_RNA) where: Base-Base interactions energy: -1745.879 where: short stacking energy: -718.964 Base-Backbone interact. energy: 0.478 local terms energy: -713.449429 where: bonds (distance) C4'-P energy: -126.567 bonds (distance) P-C4' energy: -122.131 flat angles C4'-P-C4' energy: -147.552 flat angles P-C4'-P energy: -100.467 tors. eta vs tors. theta energy: -216.733 Dist. restrs. and SS energy: 3.981 (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: 86 Temperature: 1.050000 Total energy: -2422.926831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.926831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.620139 (E_RNA) where: Base-Base interactions energy: -1749.547 where: short stacking energy: -720.239 Base-Backbone interact. energy: -0.046 local terms energy: -677.027309 where: bonds (distance) C4'-P energy: -120.429 bonds (distance) P-C4' energy: -113.677 flat angles C4'-P-C4' energy: -145.260 flat angles P-C4'-P energy: -89.390 tors. eta vs tors. theta energy: -208.270 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: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2348.307049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.307049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.437651 (E_RNA) where: Base-Base interactions energy: -1681.055 where: short stacking energy: -701.121 Base-Backbone interact. energy: -3.525 local terms energy: -665.857592 where: bonds (distance) C4'-P energy: -109.355 bonds (distance) P-C4' energy: -118.932 flat angles C4'-P-C4' energy: -138.036 flat angles P-C4'-P energy: -95.370 tors. eta vs tors. theta energy: -204.165 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2279.374532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.374532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.175099 (E_RNA) where: Base-Base interactions energy: -1630.165 where: short stacking energy: -672.795 Base-Backbone interact. energy: -1.477 local terms energy: -652.532745 where: bonds (distance) C4'-P energy: -104.105 bonds (distance) P-C4' energy: -116.351 flat angles C4'-P-C4' energy: -138.673 flat angles P-C4'-P energy: -90.223 tors. eta vs tors. theta energy: -203.181 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2216.977306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.977306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.389645 (E_RNA) where: Base-Base interactions energy: -1609.997 where: short stacking energy: -656.526 Base-Backbone interact. energy: -1.498 local terms energy: -610.894872 where: bonds (distance) C4'-P energy: -91.541 bonds (distance) P-C4' energy: -116.035 flat angles C4'-P-C4' energy: -126.756 flat angles P-C4'-P energy: -91.084 tors. eta vs tors. theta energy: -185.479 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -2165.655744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.655744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.684178 (E_RNA) where: Base-Base interactions energy: -1572.162 where: short stacking energy: -643.895 Base-Backbone interact. energy: -3.838 local terms energy: -594.683730 where: bonds (distance) C4'-P energy: -99.078 bonds (distance) P-C4' energy: -104.721 flat angles C4'-P-C4' energy: -136.422 flat angles P-C4'-P energy: -78.898 tors. eta vs tors. theta energy: -175.565 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -2014.592996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.592996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.092441 (E_RNA) where: Base-Base interactions energy: -1438.081 where: short stacking energy: -580.942 Base-Backbone interact. energy: 1.773 local terms energy: -588.785044 where: bonds (distance) C4'-P energy: -102.772 bonds (distance) P-C4' energy: -123.251 flat angles C4'-P-C4' energy: -119.657 flat angles P-C4'-P energy: -77.274 tors. eta vs tors. theta energy: -165.830 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -2072.380157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.380157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.363272 (E_RNA) where: Base-Base interactions energy: -1524.606 where: short stacking energy: -624.279 Base-Backbone interact. energy: -3.002 local terms energy: -548.755117 where: bonds (distance) C4'-P energy: -80.051 bonds (distance) P-C4' energy: -91.334 flat angles C4'-P-C4' energy: -116.019 flat angles P-C4'-P energy: -70.713 tors. eta vs tors. theta energy: -190.638 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: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2570.739601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.739601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.882087 (E_RNA) where: Base-Base interactions energy: -1828.791 where: short stacking energy: -753.152 Base-Backbone interact. energy: -2.031 local terms energy: -745.059456 where: bonds (distance) C4'-P energy: -130.337 bonds (distance) P-C4' energy: -139.941 flat angles C4'-P-C4' energy: -160.993 flat angles P-C4'-P energy: -96.188 tors. eta vs tors. theta energy: -217.600 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: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2523.125944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.125944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.799918 (E_RNA) where: Base-Base interactions energy: -1795.215 where: short stacking energy: -757.193 Base-Backbone interact. energy: 0.308 local terms energy: -730.893038 where: bonds (distance) C4'-P energy: -136.536 bonds (distance) P-C4' energy: -127.741 flat angles C4'-P-C4' energy: -142.414 flat angles P-C4'-P energy: -104.282 tors. eta vs tors. theta energy: -219.919 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2458.396572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.396572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.281704 (E_RNA) where: Base-Base interactions energy: -1760.797 where: short stacking energy: -721.926 Base-Backbone interact. energy: -2.458 local terms energy: -699.026099 where: bonds (distance) C4'-P energy: -121.767 bonds (distance) P-C4' energy: -118.000 flat angles C4'-P-C4' energy: -148.628 flat angles P-C4'-P energy: -99.074 tors. eta vs tors. theta energy: -211.557 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: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2423.350274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.350274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.469635 (E_RNA) where: Base-Base interactions energy: -1718.325 where: short stacking energy: -713.524 Base-Backbone interact. energy: -2.210 local terms energy: -706.934758 where: bonds (distance) C4'-P energy: -127.443 bonds (distance) P-C4' energy: -132.623 flat angles C4'-P-C4' energy: -148.593 flat angles P-C4'-P energy: -91.853 tors. eta vs tors. theta energy: -206.422 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2357.244688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.244688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.090528 (E_RNA) where: Base-Base interactions energy: -1708.161 where: short stacking energy: -734.471 Base-Backbone interact. energy: 0.028 local terms energy: -651.957721 where: bonds (distance) C4'-P energy: -110.937 bonds (distance) P-C4' energy: -96.811 flat angles C4'-P-C4' energy: -135.893 flat angles P-C4'-P energy: -93.702 tors. eta vs tors. theta energy: -214.616 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2281.610939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.610939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.978116 (E_RNA) where: Base-Base interactions energy: -1655.430 where: short stacking energy: -671.742 Base-Backbone interact. energy: -0.510 local terms energy: -629.038235 where: bonds (distance) C4'-P energy: -114.578 bonds (distance) P-C4' energy: -111.233 flat angles C4'-P-C4' energy: -134.706 flat angles P-C4'-P energy: -74.352 tors. eta vs tors. theta energy: -194.169 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -2219.452187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.452187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.506716 (E_RNA) where: Base-Base interactions energy: -1603.174 where: short stacking energy: -656.831 Base-Backbone interact. energy: -2.950 local terms energy: -616.382971 where: bonds (distance) C4'-P energy: -94.031 bonds (distance) P-C4' energy: -127.558 flat angles C4'-P-C4' energy: -125.390 flat angles P-C4'-P energy: -80.279 tors. eta vs tors. theta energy: -189.125 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -2151.553018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.553018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.618995 (E_RNA) where: Base-Base interactions energy: -1552.780 where: short stacking energy: -639.144 Base-Backbone interact. energy: 1.263 local terms energy: -605.102248 where: bonds (distance) C4'-P energy: -107.928 bonds (distance) P-C4' energy: -106.647 flat angles C4'-P-C4' energy: -134.440 flat angles P-C4'-P energy: -77.724 tors. eta vs tors. theta energy: -178.364 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -2037.630036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.630036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.635403 (E_RNA) where: Base-Base interactions energy: -1504.607 where: short stacking energy: -592.333 Base-Backbone interact. energy: 3.109 local terms energy: -547.136713 where: bonds (distance) C4'-P energy: -90.712 bonds (distance) P-C4' energy: -87.724 flat angles C4'-P-C4' energy: -124.683 flat angles P-C4'-P energy: -65.081 tors. eta vs tors. theta energy: -178.937 Dist. restrs. and SS energy: 11.005 (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: 87 Temperature: 1.350000 Total energy: -2104.109108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.109108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.991295 (E_RNA) where: Base-Base interactions energy: -1528.064 where: short stacking energy: -624.778 Base-Backbone interact. energy: -0.639 local terms energy: -582.287991 where: bonds (distance) C4'-P energy: -104.897 bonds (distance) P-C4' energy: -77.834 flat angles C4'-P-C4' energy: -128.497 flat angles P-C4'-P energy: -79.342 tors. eta vs tors. theta energy: -191.718 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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2576.541030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.541030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.923621 (E_RNA) where: Base-Base interactions energy: -1856.804 where: short stacking energy: -763.394 Base-Backbone interact. energy: -1.544 local terms energy: -721.575933 where: bonds (distance) C4'-P energy: -125.019 bonds (distance) P-C4' energy: -131.429 flat angles C4'-P-C4' energy: -156.317 flat angles P-C4'-P energy: -95.620 tors. eta vs tors. theta energy: -213.191 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: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2518.364109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.364109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.471069 (E_RNA) where: Base-Base interactions energy: -1784.073 where: short stacking energy: -746.447 Base-Backbone interact. energy: -1.844 local terms energy: -734.553607 where: bonds (distance) C4'-P energy: -126.049 bonds (distance) P-C4' energy: -132.399 flat angles C4'-P-C4' energy: -152.882 flat angles P-C4'-P energy: -99.440 tors. eta vs tors. theta energy: -223.784 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2461.013907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.013907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.331038 (E_RNA) where: Base-Base interactions energy: -1764.075 where: short stacking energy: -719.818 Base-Backbone interact. energy: -0.938 local terms energy: -699.318547 where: bonds (distance) C4'-P energy: -131.616 bonds (distance) P-C4' energy: -118.244 flat angles C4'-P-C4' energy: -149.712 flat angles P-C4'-P energy: -93.196 tors. eta vs tors. theta energy: -206.551 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: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2427.446636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.446636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.283315 (E_RNA) where: Base-Base interactions energy: -1746.990 where: short stacking energy: -732.423 Base-Backbone interact. energy: 3.769 local terms energy: -687.062522 where: bonds (distance) C4'-P energy: -116.316 bonds (distance) P-C4' energy: -114.417 flat angles C4'-P-C4' energy: -152.212 flat angles P-C4'-P energy: -91.203 tors. eta vs tors. theta energy: -212.914 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2372.381679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.381679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.548950 (E_RNA) where: Base-Base interactions energy: -1686.575 where: short stacking energy: -705.184 Base-Backbone interact. energy: -0.934 local terms energy: -687.039965 where: bonds (distance) C4'-P energy: -112.325 bonds (distance) P-C4' energy: -111.591 flat angles C4'-P-C4' energy: -149.101 flat angles P-C4'-P energy: -92.046 tors. eta vs tors. theta energy: -221.977 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -2244.098273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.098273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.865042 (E_RNA) where: Base-Base interactions energy: -1626.952 where: short stacking energy: -649.696 Base-Backbone interact. energy: 0.431 local terms energy: -620.344041 where: bonds (distance) C4'-P energy: -98.322 bonds (distance) P-C4' energy: -130.241 flat angles C4'-P-C4' energy: -128.657 flat angles P-C4'-P energy: -84.963 tors. eta vs tors. theta energy: -178.162 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -2204.585711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.585711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.360953 (E_RNA) where: Base-Base interactions energy: -1566.704 where: short stacking energy: -665.835 Base-Backbone interact. energy: -1.239 local terms energy: -643.417650 where: bonds (distance) C4'-P energy: -114.933 bonds (distance) P-C4' energy: -96.209 flat angles C4'-P-C4' energy: -136.815 flat angles P-C4'-P energy: -93.037 tors. eta vs tors. theta energy: -202.424 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -2187.866515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.866515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.181058 (E_RNA) where: Base-Base interactions energy: -1582.129 where: short stacking energy: -659.440 Base-Backbone interact. energy: -1.578 local terms energy: -607.474339 where: bonds (distance) C4'-P energy: -105.187 bonds (distance) P-C4' energy: -114.150 flat angles C4'-P-C4' energy: -128.620 flat angles P-C4'-P energy: -75.733 tors. eta vs tors. theta energy: -183.784 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: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -2103.973312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.973312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.625772 (E_RNA) where: Base-Base interactions energy: -1504.414 where: short stacking energy: -626.842 Base-Backbone interact. energy: 0.895 local terms energy: -617.107149 where: bonds (distance) C4'-P energy: -107.287 bonds (distance) P-C4' energy: -107.895 flat angles C4'-P-C4' energy: -136.009 flat angles P-C4'-P energy: -82.968 tors. eta vs tors. theta energy: -182.947 Dist. restrs. and SS energy: 16.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -2021.795781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.795781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.268978 (E_RNA) where: Base-Base interactions energy: -1439.614 where: short stacking energy: -590.778 Base-Backbone interact. energy: -0.123 local terms energy: -594.531542 where: bonds (distance) C4'-P energy: -128.132 bonds (distance) P-C4' energy: -102.918 flat angles C4'-P-C4' energy: -112.334 flat angles P-C4'-P energy: -79.811 tors. eta vs tors. theta energy: -171.336 Dist. restrs. and SS energy: 12.473 (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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2593.052417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.052417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.839571 (E_RNA) where: Base-Base interactions energy: -1846.266 where: short stacking energy: -764.428 Base-Backbone interact. energy: -2.048 local terms energy: -749.525730 where: bonds (distance) C4'-P energy: -140.114 bonds (distance) P-C4' energy: -121.534 flat angles C4'-P-C4' energy: -155.743 flat angles P-C4'-P energy: -119.371 tors. eta vs tors. theta energy: -212.763 Dist. restrs. and SS energy: 4.787 (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: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2522.396264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.396264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.652663 (E_RNA) where: Base-Base interactions energy: -1787.711 where: short stacking energy: -752.769 Base-Backbone interact. energy: -3.696 local terms energy: -733.245620 where: bonds (distance) C4'-P energy: -130.889 bonds (distance) P-C4' energy: -120.894 flat angles C4'-P-C4' energy: -143.799 flat angles P-C4'-P energy: -112.766 tors. eta vs tors. theta energy: -224.897 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: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2434.997755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.997755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.307922 (E_RNA) where: Base-Base interactions energy: -1755.506 where: short stacking energy: -695.229 Base-Backbone interact. energy: -2.775 local terms energy: -681.027119 where: bonds (distance) C4'-P energy: -117.335 bonds (distance) P-C4' energy: -122.317 flat angles C4'-P-C4' energy: -142.925 flat angles P-C4'-P energy: -92.759 tors. eta vs tors. theta energy: -205.692 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: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2417.998603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.998603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.476805 (E_RNA) where: Base-Base interactions energy: -1755.104 where: short stacking energy: -718.253 Base-Backbone interact. energy: 0.585 local terms energy: -666.957552 where: bonds (distance) C4'-P energy: -119.917 bonds (distance) P-C4' energy: -113.565 flat angles C4'-P-C4' energy: -134.726 flat angles P-C4'-P energy: -82.797 tors. eta vs tors. theta energy: -215.953 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2333.770836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.770836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.595419 (E_RNA) where: Base-Base interactions energy: -1691.560 where: short stacking energy: -711.485 Base-Backbone interact. energy: -1.488 local terms energy: -644.547754 where: bonds (distance) C4'-P energy: -96.442 bonds (distance) P-C4' energy: -119.148 flat angles C4'-P-C4' energy: -137.594 flat angles P-C4'-P energy: -80.425 tors. eta vs tors. theta energy: -210.938 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: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2279.537126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.537126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.335214 (E_RNA) where: Base-Base interactions energy: -1632.480 where: short stacking energy: -650.062 Base-Backbone interact. energy: -0.050 local terms energy: -650.804409 where: bonds (distance) C4'-P energy: -109.923 bonds (distance) P-C4' energy: -123.361 flat angles C4'-P-C4' energy: -139.696 flat angles P-C4'-P energy: -92.962 tors. eta vs tors. theta energy: -184.862 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: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2225.382279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.382279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.658628 (E_RNA) where: Base-Base interactions energy: -1621.678 where: short stacking energy: -615.894 Base-Backbone interact. energy: -1.226 local terms energy: -611.754583 where: bonds (distance) C4'-P energy: -113.968 bonds (distance) P-C4' energy: -98.545 flat angles C4'-P-C4' energy: -134.141 flat angles P-C4'-P energy: -80.838 tors. eta vs tors. theta energy: -184.262 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -2170.596995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.596995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.052192 (E_RNA) where: Base-Base interactions energy: -1603.275 where: short stacking energy: -641.366 Base-Backbone interact. energy: -2.562 local terms energy: -568.215679 where: bonds (distance) C4'-P energy: -101.061 bonds (distance) P-C4' energy: -99.675 flat angles C4'-P-C4' energy: -125.669 flat angles P-C4'-P energy: -67.394 tors. eta vs tors. theta energy: -174.416 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -2078.847863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.847863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.868956 (E_RNA) where: Base-Base interactions energy: -1502.587 where: short stacking energy: -610.504 Base-Backbone interact. energy: -1.111 local terms energy: -588.170946 where: bonds (distance) C4'-P energy: -104.401 bonds (distance) P-C4' energy: -100.227 flat angles C4'-P-C4' energy: -118.917 flat angles P-C4'-P energy: -78.906 tors. eta vs tors. theta energy: -185.721 Dist. restrs. and SS energy: 13.021 (S_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: 89 Temperature: 1.350000 Total energy: -2039.032672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.032672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.872616 (E_RNA) where: Base-Base interactions energy: -1474.000 where: short stacking energy: -593.104 Base-Backbone interact. energy: -2.003 local terms energy: -567.870394 where: bonds (distance) C4'-P energy: -100.505 bonds (distance) P-C4' energy: -107.031 flat angles C4'-P-C4' energy: -115.610 flat angles P-C4'-P energy: -66.990 tors. eta vs tors. theta energy: -177.735 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: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2573.021285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.021285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.060369 (E_RNA) where: Base-Base interactions energy: -1856.656 where: short stacking energy: -738.350 Base-Backbone interact. energy: -2.274 local terms energy: -716.131276 where: bonds (distance) C4'-P energy: -115.678 bonds (distance) P-C4' energy: -130.732 flat angles C4'-P-C4' energy: -158.606 flat angles P-C4'-P energy: -98.789 tors. eta vs tors. theta energy: -212.326 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2532.193696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.193696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.044942 (E_RNA) where: Base-Base interactions energy: -1835.206 where: short stacking energy: -747.004 Base-Backbone interact. energy: -0.843 local terms energy: -697.995519 where: bonds (distance) C4'-P energy: -114.116 bonds (distance) P-C4' energy: -109.887 flat angles C4'-P-C4' energy: -151.102 flat angles P-C4'-P energy: -101.017 tors. eta vs tors. theta energy: -221.874 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2471.648560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.648560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.130084 (E_RNA) where: Base-Base interactions energy: -1746.512 where: short stacking energy: -712.175 Base-Backbone interact. energy: -1.558 local terms energy: -726.060059 where: bonds (distance) C4'-P energy: -123.489 bonds (distance) P-C4' energy: -132.287 flat angles C4'-P-C4' energy: -150.585 flat angles P-C4'-P energy: -105.512 tors. eta vs tors. theta energy: -214.188 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2391.959673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.959673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.276581 (E_RNA) where: Base-Base interactions energy: -1711.326 where: short stacking energy: -713.854 Base-Backbone interact. energy: -0.019 local terms energy: -683.931363 where: bonds (distance) C4'-P energy: -113.244 bonds (distance) P-C4' energy: -126.177 flat angles C4'-P-C4' energy: -139.028 flat angles P-C4'-P energy: -101.473 tors. eta vs tors. theta energy: -204.009 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: 90 Temperature: 1.100000 Total energy: -2302.525963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.525963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.714344 (E_RNA) where: Base-Base interactions energy: -1610.229 where: short stacking energy: -660.863 Base-Backbone interact. energy: -1.410 local terms energy: -695.075567 where: bonds (distance) C4'-P energy: -131.784 bonds (distance) P-C4' energy: -125.599 flat angles C4'-P-C4' energy: -148.272 flat angles P-C4'-P energy: -91.588 tors. eta vs tors. theta energy: -197.832 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2273.944013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.944013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.664030 (E_RNA) where: Base-Base interactions energy: -1634.699 where: short stacking energy: -690.644 Base-Backbone interact. energy: 1.085 local terms energy: -643.049669 where: bonds (distance) C4'-P energy: -92.831 bonds (distance) P-C4' energy: -122.520 flat angles C4'-P-C4' energy: -132.343 flat angles P-C4'-P energy: -99.734 tors. eta vs tors. theta energy: -195.622 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -2150.756824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.756824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.434377 (E_RNA) where: Base-Base interactions energy: -1544.936 where: short stacking energy: -637.456 Base-Backbone interact. energy: -0.362 local terms energy: -609.136961 where: bonds (distance) C4'-P energy: -113.267 bonds (distance) P-C4' energy: -107.789 flat angles C4'-P-C4' energy: -130.436 flat angles P-C4'-P energy: -85.885 tors. eta vs tors. theta energy: -171.760 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: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -2131.606558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.606558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.494756 (E_RNA) where: Base-Base interactions energy: -1537.181 where: short stacking energy: -608.417 Base-Backbone interact. energy: -1.957 local terms energy: -601.356778 where: bonds (distance) C4'-P energy: -93.317 bonds (distance) P-C4' energy: -115.185 flat angles C4'-P-C4' energy: -134.266 flat angles P-C4'-P energy: -84.429 tors. eta vs tors. theta energy: -174.160 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -2104.543733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.543733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.037874 (E_RNA) where: Base-Base interactions energy: -1514.385 where: short stacking energy: -630.989 Base-Backbone interact. energy: 5.216 local terms energy: -603.868590 where: bonds (distance) C4'-P energy: -111.029 bonds (distance) P-C4' energy: -106.213 flat angles C4'-P-C4' energy: -140.448 flat angles P-C4'-P energy: -60.685 tors. eta vs tors. theta energy: -185.493 Dist. restrs. and SS energy: 8.494 (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: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -2011.325433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.325433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.659460 (E_RNA) where: Base-Base interactions energy: -1427.974 where: short stacking energy: -586.356 Base-Backbone interact. energy: -2.172 local terms energy: -593.513618 where: bonds (distance) C4'-P energy: -109.514 bonds (distance) P-C4' energy: -103.502 flat angles C4'-P-C4' energy: -132.771 flat angles P-C4'-P energy: -79.150 tors. eta vs tors. theta energy: -168.576 Dist. restrs. and SS energy: 12.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2593.664732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.664732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.262978 (E_RNA) where: Base-Base interactions energy: -1871.100 where: short stacking energy: -776.310 Base-Backbone interact. energy: -2.640 local terms energy: -723.522305 where: bonds (distance) C4'-P energy: -115.298 bonds (distance) P-C4' energy: -117.494 flat angles C4'-P-C4' energy: -159.960 flat angles P-C4'-P energy: -105.912 tors. eta vs tors. theta energy: -224.859 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: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2534.684970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.684970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.344845 (E_RNA) where: Base-Base interactions energy: -1818.835 where: short stacking energy: -731.916 Base-Backbone interact. energy: -0.695 local terms energy: -720.814411 where: bonds (distance) C4'-P energy: -134.756 bonds (distance) P-C4' energy: -115.601 flat angles C4'-P-C4' energy: -154.783 flat angles P-C4'-P energy: -97.572 tors. eta vs tors. theta energy: -218.101 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2459.466083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.466083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.745652 (E_RNA) where: Base-Base interactions energy: -1744.643 where: short stacking energy: -702.483 Base-Backbone interact. energy: -2.598 local terms energy: -715.504266 where: bonds (distance) C4'-P energy: -125.327 bonds (distance) P-C4' energy: -125.869 flat angles C4'-P-C4' energy: -150.256 flat angles P-C4'-P energy: -108.087 tors. eta vs tors. theta energy: -205.964 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: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2429.420169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.420169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.220239 (E_RNA) where: Base-Base interactions energy: -1742.873 where: short stacking energy: -723.392 Base-Backbone interact. energy: 0.925 local terms energy: -690.272155 where: bonds (distance) C4'-P energy: -114.920 bonds (distance) P-C4' energy: -115.742 flat angles C4'-P-C4' energy: -148.536 flat angles P-C4'-P energy: -105.985 tors. eta vs tors. theta energy: -205.089 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: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2352.143157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.143157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.904363 (E_RNA) where: Base-Base interactions energy: -1683.178 where: short stacking energy: -698.393 Base-Backbone interact. energy: -3.267 local terms energy: -669.460170 where: bonds (distance) C4'-P energy: -134.750 bonds (distance) P-C4' energy: -110.888 flat angles C4'-P-C4' energy: -139.669 flat angles P-C4'-P energy: -91.589 tors. eta vs tors. theta energy: -192.564 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2300.659766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.659766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.987463 (E_RNA) where: Base-Base interactions energy: -1640.376 where: short stacking energy: -685.427 Base-Backbone interact. energy: -0.198 local terms energy: -662.413298 where: bonds (distance) C4'-P energy: -130.518 bonds (distance) P-C4' energy: -105.461 flat angles C4'-P-C4' energy: -140.737 flat angles P-C4'-P energy: -86.946 tors. eta vs tors. theta energy: -198.751 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -2191.615957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.615957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.462326 (E_RNA) where: Base-Base interactions energy: -1564.996 where: short stacking energy: -622.490 Base-Backbone interact. energy: 4.146 local terms energy: -636.612897 where: bonds (distance) C4'-P energy: -111.266 bonds (distance) P-C4' energy: -114.238 flat angles C4'-P-C4' energy: -135.875 flat angles P-C4'-P energy: -87.632 tors. eta vs tors. theta energy: -187.601 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -2142.786365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.786365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.364012 (E_RNA) where: Base-Base interactions energy: -1550.254 where: short stacking energy: -639.361 Base-Backbone interact. energy: 4.546 local terms energy: -609.655487 where: bonds (distance) C4'-P energy: -106.108 bonds (distance) P-C4' energy: -111.845 flat angles C4'-P-C4' energy: -122.065 flat angles P-C4'-P energy: -90.972 tors. eta vs tors. theta energy: -178.666 Dist. restrs. and SS energy: 12.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -2097.912050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.912050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.773014 (E_RNA) where: Base-Base interactions energy: -1505.965 where: short stacking energy: -621.017 Base-Backbone interact. energy: -5.237 local terms energy: -592.571506 where: bonds (distance) C4'-P energy: -99.110 bonds (distance) P-C4' energy: -98.364 flat angles C4'-P-C4' energy: -128.974 flat angles P-C4'-P energy: -85.226 tors. eta vs tors. theta energy: -180.899 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -2047.601666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.601666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.810625 (E_RNA) where: Base-Base interactions energy: -1513.699 where: short stacking energy: -598.312 Base-Backbone interact. energy: -1.574 local terms energy: -541.537764 where: bonds (distance) C4'-P energy: -74.043 bonds (distance) P-C4' energy: -90.744 flat angles C4'-P-C4' energy: -118.871 flat angles P-C4'-P energy: -75.048 tors. eta vs tors. theta energy: -182.831 Dist. restrs. and SS energy: 9.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2563.900236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.900236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.676684 (E_RNA) where: Base-Base interactions energy: -1839.545 where: short stacking energy: -742.089 Base-Backbone interact. energy: -3.177 local terms energy: -722.954938 where: bonds (distance) C4'-P energy: -139.884 bonds (distance) P-C4' energy: -119.027 flat angles C4'-P-C4' energy: -152.456 flat angles P-C4'-P energy: -96.855 tors. eta vs tors. theta energy: -214.734 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: 92 Temperature: 0.950000 Total energy: -2530.176934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.176934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.052093 (E_RNA) where: Base-Base interactions energy: -1796.634 where: short stacking energy: -734.898 Base-Backbone interact. energy: -1.596 local terms energy: -736.821352 where: bonds (distance) C4'-P energy: -140.279 bonds (distance) P-C4' energy: -137.628 flat angles C4'-P-C4' energy: -154.083 flat angles P-C4'-P energy: -87.212 tors. eta vs tors. theta energy: -217.620 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2470.856263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.856263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.383636 (E_RNA) where: Base-Base interactions energy: -1765.787 where: short stacking energy: -713.273 Base-Backbone interact. energy: -3.293 local terms energy: -705.304374 where: bonds (distance) C4'-P energy: -117.766 bonds (distance) P-C4' energy: -132.759 flat angles C4'-P-C4' energy: -148.584 flat angles P-C4'-P energy: -102.420 tors. eta vs tors. theta energy: -203.775 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2409.215221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.215221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.568149 (E_RNA) where: Base-Base interactions energy: -1726.004 where: short stacking energy: -722.968 Base-Backbone interact. energy: -3.033 local terms energy: -682.530915 where: bonds (distance) C4'-P energy: -109.718 bonds (distance) P-C4' energy: -104.346 flat angles C4'-P-C4' energy: -155.382 flat angles P-C4'-P energy: -98.606 tors. eta vs tors. theta energy: -214.480 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2330.707953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.707953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.041160 (E_RNA) where: Base-Base interactions energy: -1676.508 where: short stacking energy: -694.467 Base-Backbone interact. energy: -2.216 local terms energy: -655.317506 where: bonds (distance) C4'-P energy: -104.036 bonds (distance) P-C4' energy: -123.228 flat angles C4'-P-C4' energy: -143.023 flat angles P-C4'-P energy: -82.126 tors. eta vs tors. theta energy: -202.905 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: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2306.314108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.314108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.372259 (E_RNA) where: Base-Base interactions energy: -1665.002 where: short stacking energy: -688.031 Base-Backbone interact. energy: -3.538 local terms energy: -640.832664 where: bonds (distance) C4'-P energy: -95.678 bonds (distance) P-C4' energy: -116.689 flat angles C4'-P-C4' energy: -134.190 flat angles P-C4'-P energy: -99.659 tors. eta vs tors. theta energy: -194.617 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2198.700571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.700571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.309328 (E_RNA) where: Base-Base interactions energy: -1602.476 where: short stacking energy: -661.440 Base-Backbone interact. energy: -2.196 local terms energy: -597.636828 where: bonds (distance) C4'-P energy: -106.322 bonds (distance) P-C4' energy: -87.319 flat angles C4'-P-C4' energy: -133.601 flat angles P-C4'-P energy: -85.288 tors. eta vs tors. theta energy: -185.107 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: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -2149.832818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.832818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.169596 (E_RNA) where: Base-Base interactions energy: -1542.680 where: short stacking energy: -635.820 Base-Backbone interact. energy: 9.140 local terms energy: -619.629134 where: bonds (distance) C4'-P energy: -104.072 bonds (distance) P-C4' energy: -114.171 flat angles C4'-P-C4' energy: -122.291 flat angles P-C4'-P energy: -91.977 tors. eta vs tors. theta energy: -187.117 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -2097.632293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.632293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.181118 (E_RNA) where: Base-Base interactions energy: -1510.992 where: short stacking energy: -610.838 Base-Backbone interact. energy: -0.893 local terms energy: -589.296154 where: bonds (distance) C4'-P energy: -101.463 bonds (distance) P-C4' energy: -97.894 flat angles C4'-P-C4' energy: -125.920 flat angles P-C4'-P energy: -77.681 tors. eta vs tors. theta energy: -186.337 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1989.524477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.524477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.703245 (E_RNA) where: Base-Base interactions energy: -1427.320 where: short stacking energy: -564.086 Base-Backbone interact. energy: -4.373 local terms energy: -564.010329 where: bonds (distance) C4'-P energy: -108.192 bonds (distance) P-C4' energy: -99.497 flat angles C4'-P-C4' energy: -111.756 flat angles P-C4'-P energy: -78.189 tors. eta vs tors. theta energy: -166.376 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2549.162707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.162707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.366223 (E_RNA) where: Base-Base interactions energy: -1832.279 where: short stacking energy: -748.069 Base-Backbone interact. energy: -1.105 local terms energy: -717.982317 where: bonds (distance) C4'-P energy: -130.623 bonds (distance) P-C4' energy: -127.158 flat angles C4'-P-C4' energy: -157.885 flat angles P-C4'-P energy: -94.512 tors. eta vs tors. theta energy: -207.804 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: 93 Temperature: 0.950000 Total energy: -2530.233670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.233670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.505772 (E_RNA) where: Base-Base interactions energy: -1799.470 where: short stacking energy: -726.588 Base-Backbone interact. energy: -3.130 local terms energy: -731.906351 where: bonds (distance) C4'-P energy: -120.423 bonds (distance) P-C4' energy: -130.348 flat angles C4'-P-C4' energy: -151.129 flat angles P-C4'-P energy: -110.311 tors. eta vs tors. theta energy: -219.695 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: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2492.268182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.268182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.401701 (E_RNA) where: Base-Base interactions energy: -1774.215 where: short stacking energy: -727.302 Base-Backbone interact. energy: 0.185 local terms energy: -721.371540 where: bonds (distance) C4'-P energy: -130.558 bonds (distance) P-C4' energy: -119.559 flat angles C4'-P-C4' energy: -150.182 flat angles P-C4'-P energy: -113.365 tors. eta vs tors. theta energy: -207.707 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2393.690089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.690089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.839062 (E_RNA) where: Base-Base interactions energy: -1699.079 where: short stacking energy: -689.537 Base-Backbone interact. energy: -1.594 local terms energy: -695.166529 where: bonds (distance) C4'-P energy: -105.639 bonds (distance) P-C4' energy: -135.789 flat angles C4'-P-C4' energy: -147.344 flat angles P-C4'-P energy: -97.521 tors. eta vs tors. theta energy: -208.874 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: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2358.644749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.644749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.107870 (E_RNA) where: Base-Base interactions energy: -1697.272 where: short stacking energy: -700.773 Base-Backbone interact. energy: -0.602 local terms energy: -664.233775 where: bonds (distance) C4'-P energy: -119.212 bonds (distance) P-C4' energy: -112.782 flat angles C4'-P-C4' energy: -141.655 flat angles P-C4'-P energy: -90.686 tors. eta vs tors. theta energy: -199.899 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: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2281.704144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.704144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.747437 (E_RNA) where: Base-Base interactions energy: -1629.889 where: short stacking energy: -688.392 Base-Backbone interact. energy: 3.758 local terms energy: -658.616292 where: bonds (distance) C4'-P energy: -113.837 bonds (distance) P-C4' energy: -116.790 flat angles C4'-P-C4' energy: -139.000 flat angles P-C4'-P energy: -78.590 tors. eta vs tors. theta energy: -210.399 Dist. restrs. and SS energy: 3.043 (S_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: 93 Temperature: 1.200000 Total energy: -2219.327667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.327667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.535029 (E_RNA) where: Base-Base interactions energy: -1617.776 where: short stacking energy: -665.775 Base-Backbone interact. energy: -2.486 local terms energy: -603.273447 where: bonds (distance) C4'-P energy: -104.144 bonds (distance) P-C4' energy: -115.160 flat angles C4'-P-C4' energy: -124.084 flat angles P-C4'-P energy: -76.366 tors. eta vs tors. theta energy: -183.521 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: 93 Temperature: 1.250000 Total energy: -2137.920922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.920922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.854715 (E_RNA) where: Base-Base interactions energy: -1552.188 where: short stacking energy: -650.262 Base-Backbone interact. energy: -0.469 local terms energy: -594.198401 where: bonds (distance) C4'-P energy: -93.222 bonds (distance) P-C4' energy: -119.113 flat angles C4'-P-C4' energy: -132.983 flat angles P-C4'-P energy: -71.243 tors. eta vs tors. theta energy: -177.638 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -2147.741512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.741512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.564318 (E_RNA) where: Base-Base interactions energy: -1550.153 where: short stacking energy: -647.578 Base-Backbone interact. energy: 0.199 local terms energy: -601.610700 where: bonds (distance) C4'-P energy: -102.492 bonds (distance) P-C4' energy: -101.214 flat angles C4'-P-C4' energy: -134.098 flat angles P-C4'-P energy: -79.984 tors. eta vs tors. theta energy: -183.822 Dist. restrs. and SS energy: 3.823 (S_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: -2018.178830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.178830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.703962 (E_RNA) where: Base-Base interactions energy: -1475.537 where: short stacking energy: -599.928 Base-Backbone interact. energy: -1.404 local terms energy: -548.762745 where: bonds (distance) C4'-P energy: -87.395 bonds (distance) P-C4' energy: -88.395 flat angles C4'-P-C4' energy: -133.329 flat angles P-C4'-P energy: -71.277 tors. eta vs tors. theta energy: -168.367 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2576.432887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.432887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.730153 (E_RNA) where: Base-Base interactions energy: -1841.494 where: short stacking energy: -725.411 Base-Backbone interact. energy: -3.187 local terms energy: -735.049053 where: bonds (distance) C4'-P energy: -133.584 bonds (distance) P-C4' energy: -137.219 flat angles C4'-P-C4' energy: -150.480 flat angles P-C4'-P energy: -108.214 tors. eta vs tors. theta energy: -205.553 Dist. restrs. and SS energy: 3.297 (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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2531.849762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.849762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.616985 (E_RNA) where: Base-Base interactions energy: -1824.363 where: short stacking energy: -746.398 Base-Backbone interact. energy: -1.292 local terms energy: -710.962710 where: bonds (distance) C4'-P energy: -125.768 bonds (distance) P-C4' energy: -123.419 flat angles C4'-P-C4' energy: -153.448 flat angles P-C4'-P energy: -94.461 tors. eta vs tors. theta energy: -213.866 Dist. restrs. and SS energy: 4.767 (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: 94 Temperature: 1.000000 Total energy: -2470.653240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.653240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.177728 (E_RNA) where: Base-Base interactions energy: -1765.484 where: short stacking energy: -716.431 Base-Backbone interact. energy: -2.047 local terms energy: -706.646411 where: bonds (distance) C4'-P energy: -122.849 bonds (distance) P-C4' energy: -125.455 flat angles C4'-P-C4' energy: -148.950 flat angles P-C4'-P energy: -100.552 tors. eta vs tors. theta energy: -208.840 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2426.113225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.113225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.278628 (E_RNA) where: Base-Base interactions energy: -1742.067 where: short stacking energy: -714.084 Base-Backbone interact. energy: -1.642 local terms energy: -684.569333 where: bonds (distance) C4'-P energy: -107.263 bonds (distance) P-C4' energy: -130.674 flat angles C4'-P-C4' energy: -148.380 flat angles P-C4'-P energy: -94.174 tors. eta vs tors. theta energy: -204.078 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: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2388.409568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.409568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.487951 (E_RNA) where: Base-Base interactions energy: -1728.397 where: short stacking energy: -684.585 Base-Backbone interact. energy: -3.630 local terms energy: -660.460656 where: bonds (distance) C4'-P energy: -106.517 bonds (distance) P-C4' energy: -118.004 flat angles C4'-P-C4' energy: -126.184 flat angles P-C4'-P energy: -99.859 tors. eta vs tors. theta energy: -209.896 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: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2291.845956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.845956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.269189 (E_RNA) where: Base-Base interactions energy: -1628.112 where: short stacking energy: -689.973 Base-Backbone interact. energy: -3.448 local terms energy: -666.708886 where: bonds (distance) C4'-P energy: -110.934 bonds (distance) P-C4' energy: -130.870 flat angles C4'-P-C4' energy: -132.282 flat angles P-C4'-P energy: -88.004 tors. eta vs tors. theta energy: -204.619 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2214.927630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.927630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.450874 (E_RNA) where: Base-Base interactions energy: -1594.480 where: short stacking energy: -670.963 Base-Backbone interact. energy: -1.005 local terms energy: -622.965217 where: bonds (distance) C4'-P energy: -109.209 bonds (distance) P-C4' energy: -103.119 flat angles C4'-P-C4' energy: -141.091 flat angles P-C4'-P energy: -80.580 tors. eta vs tors. theta energy: -188.966 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: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -2180.567063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.567063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.740646 (E_RNA) where: Base-Base interactions energy: -1559.027 where: short stacking energy: -631.715 Base-Backbone interact. energy: -1.760 local terms energy: -623.953466 where: bonds (distance) C4'-P energy: -112.801 bonds (distance) P-C4' energy: -95.781 flat angles C4'-P-C4' energy: -119.615 flat angles P-C4'-P energy: -107.624 tors. eta vs tors. theta energy: -188.131 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -2108.923273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.923273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.442688 (E_RNA) where: Base-Base interactions energy: -1513.630 where: short stacking energy: -602.426 Base-Backbone interact. energy: -2.209 local terms energy: -597.604358 where: bonds (distance) C4'-P energy: -103.163 bonds (distance) P-C4' energy: -95.040 flat angles C4'-P-C4' energy: -132.114 flat angles P-C4'-P energy: -85.410 tors. eta vs tors. theta energy: -181.877 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: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -2018.577881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.577881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.688599 (E_RNA) where: Base-Base interactions energy: -1472.433 where: short stacking energy: -583.587 Base-Backbone interact. energy: 1.841 local terms energy: -556.096930 where: bonds (distance) C4'-P energy: -92.883 bonds (distance) P-C4' energy: -110.739 flat angles C4'-P-C4' energy: -117.667 flat angles P-C4'-P energy: -60.092 tors. eta vs tors. theta energy: -174.715 Dist. restrs. and SS energy: 8.111 (S_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: 95 Temperature: 0.900000 Total energy: -2580.727866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.727866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.426054 (E_RNA) where: Base-Base interactions energy: -1856.595 where: short stacking energy: -755.887 Base-Backbone interact. energy: -3.263 local terms energy: -724.567757 where: bonds (distance) C4'-P energy: -123.557 bonds (distance) P-C4' energy: -129.231 flat angles C4'-P-C4' energy: -145.714 flat angles P-C4'-P energy: -108.222 tors. eta vs tors. theta energy: -217.844 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: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2526.655683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.655683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.146601 (E_RNA) where: Base-Base interactions energy: -1817.842 where: short stacking energy: -754.891 Base-Backbone interact. energy: -3.415 local terms energy: -711.889474 where: bonds (distance) C4'-P energy: -118.644 bonds (distance) P-C4' energy: -125.058 flat angles C4'-P-C4' energy: -152.936 flat angles P-C4'-P energy: -94.119 tors. eta vs tors. theta energy: -221.133 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2473.174079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.174079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.943626 (E_RNA) where: Base-Base interactions energy: -1776.771 where: short stacking energy: -735.459 Base-Backbone interact. energy: 5.579 local terms energy: -704.752434 where: bonds (distance) C4'-P energy: -120.862 bonds (distance) P-C4' energy: -125.715 flat angles C4'-P-C4' energy: -144.942 flat angles P-C4'-P energy: -96.518 tors. eta vs tors. theta energy: -216.716 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2399.131978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.131978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.724948 (E_RNA) where: Base-Base interactions energy: -1727.858 where: short stacking energy: -702.855 Base-Backbone interact. energy: -1.806 local terms energy: -672.061065 where: bonds (distance) C4'-P energy: -110.495 bonds (distance) P-C4' energy: -120.954 flat angles C4'-P-C4' energy: -135.321 flat angles P-C4'-P energy: -94.120 tors. eta vs tors. theta energy: -211.171 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2360.275692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.275692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.952283 (E_RNA) where: Base-Base interactions energy: -1689.902 where: short stacking energy: -704.006 Base-Backbone interact. energy: -2.866 local terms energy: -670.184164 where: bonds (distance) C4'-P energy: -110.412 bonds (distance) P-C4' energy: -119.038 flat angles C4'-P-C4' energy: -138.778 flat angles P-C4'-P energy: -93.443 tors. eta vs tors. theta energy: -208.512 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2309.706761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.706761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.292648 (E_RNA) where: Base-Base interactions energy: -1644.436 where: short stacking energy: -682.369 Base-Backbone interact. energy: -2.854 local terms energy: -670.002567 where: bonds (distance) C4'-P energy: -115.083 bonds (distance) P-C4' energy: -119.735 flat angles C4'-P-C4' energy: -150.886 flat angles P-C4'-P energy: -87.440 tors. eta vs tors. theta energy: -196.858 Dist. restrs. and SS energy: 7.586 (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: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -2222.295475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.295475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.467506 (E_RNA) where: Base-Base interactions energy: -1635.780 where: short stacking energy: -667.491 Base-Backbone interact. energy: -0.561 local terms energy: -593.126729 where: bonds (distance) C4'-P energy: -101.531 bonds (distance) P-C4' energy: -89.289 flat angles C4'-P-C4' energy: -144.834 flat angles P-C4'-P energy: -73.547 tors. eta vs tors. theta energy: -183.926 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -2210.155180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.155180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.952450 (E_RNA) where: Base-Base interactions energy: -1595.059 where: short stacking energy: -657.603 Base-Backbone interact. energy: -3.259 local terms energy: -617.634304 where: bonds (distance) C4'-P energy: -91.251 bonds (distance) P-C4' energy: -118.548 flat angles C4'-P-C4' energy: -141.075 flat angles P-C4'-P energy: -75.054 tors. eta vs tors. theta energy: -191.706 Dist. restrs. and SS energy: 5.797 (S_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: 95 Temperature: 1.300000 Total energy: -2112.251507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.251507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.035982 (E_RNA) where: Base-Base interactions energy: -1527.989 where: short stacking energy: -636.998 Base-Backbone interact. energy: 2.743 local terms energy: -591.790442 where: bonds (distance) C4'-P energy: -98.253 bonds (distance) P-C4' energy: -104.341 flat angles C4'-P-C4' energy: -125.838 flat angles P-C4'-P energy: -74.500 tors. eta vs tors. theta energy: -188.858 Dist. restrs. and SS energy: 4.784 (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: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -2027.518531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.518531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.301956 (E_RNA) where: Base-Base interactions energy: -1476.337 where: short stacking energy: -600.487 Base-Backbone interact. energy: 3.998 local terms energy: -561.963207 where: bonds (distance) C4'-P energy: -93.676 bonds (distance) P-C4' energy: -99.014 flat angles C4'-P-C4' energy: -123.680 flat angles P-C4'-P energy: -74.027 tors. eta vs tors. theta energy: -171.565 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: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2579.030660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.030660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.772897 (E_RNA) where: Base-Base interactions energy: -1822.967 where: short stacking energy: -734.117 Base-Backbone interact. energy: -0.556 local terms energy: -759.249924 where: bonds (distance) C4'-P energy: -144.562 bonds (distance) P-C4' energy: -132.622 flat angles C4'-P-C4' energy: -157.537 flat angles P-C4'-P energy: -108.751 tors. eta vs tors. theta energy: -215.777 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: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2526.316251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.316251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.476768 (E_RNA) where: Base-Base interactions energy: -1801.495 where: short stacking energy: -742.282 Base-Backbone interact. energy: -2.478 local terms energy: -730.504038 where: bonds (distance) C4'-P energy: -141.969 bonds (distance) P-C4' energy: -134.257 flat angles C4'-P-C4' energy: -140.745 flat angles P-C4'-P energy: -94.287 tors. eta vs tors. theta energy: -219.245 Dist. restrs. and SS energy: 8.161 (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: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2479.230694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.230694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.176723 (E_RNA) where: Base-Base interactions energy: -1770.605 where: short stacking energy: -719.237 Base-Backbone interact. energy: -2.612 local terms energy: -707.960520 where: bonds (distance) C4'-P energy: -121.943 bonds (distance) P-C4' energy: -116.771 flat angles C4'-P-C4' energy: -157.513 flat angles P-C4'-P energy: -100.024 tors. eta vs tors. theta energy: -211.710 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: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2400.300820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.300820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.706303 (E_RNA) where: Base-Base interactions energy: -1735.705 where: short stacking energy: -731.924 Base-Backbone interact. energy: 0.499 local terms energy: -667.500111 where: bonds (distance) C4'-P energy: -106.282 bonds (distance) P-C4' energy: -121.734 flat angles C4'-P-C4' energy: -136.638 flat angles P-C4'-P energy: -96.945 tors. eta vs tors. theta energy: -205.901 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2364.925288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.925288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.125832 (E_RNA) where: Base-Base interactions energy: -1702.400 where: short stacking energy: -709.214 Base-Backbone interact. energy: -1.613 local terms energy: -663.112809 where: bonds (distance) C4'-P energy: -109.637 bonds (distance) P-C4' energy: -111.953 flat angles C4'-P-C4' energy: -142.808 flat angles P-C4'-P energy: -90.965 tors. eta vs tors. theta energy: -207.749 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2298.971875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.971875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.975588 (E_RNA) where: Base-Base interactions energy: -1634.991 where: short stacking energy: -690.193 Base-Backbone interact. energy: -0.245 local terms energy: -667.739853 where: bonds (distance) C4'-P energy: -116.435 bonds (distance) P-C4' energy: -131.958 flat angles C4'-P-C4' energy: -134.849 flat angles P-C4'-P energy: -88.918 tors. eta vs tors. theta energy: -195.580 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2258.511663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.511663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.798114 (E_RNA) where: Base-Base interactions energy: -1647.332 where: short stacking energy: -665.665 Base-Backbone interact. energy: 1.072 local terms energy: -617.538414 where: bonds (distance) C4'-P energy: -94.091 bonds (distance) P-C4' energy: -122.924 flat angles C4'-P-C4' energy: -134.525 flat angles P-C4'-P energy: -75.290 tors. eta vs tors. theta energy: -190.708 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -2133.950384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.950384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.202095 (E_RNA) where: Base-Base interactions energy: -1557.159 where: short stacking energy: -610.145 Base-Backbone interact. energy: -2.001 local terms energy: -581.042064 where: bonds (distance) C4'-P energy: -86.229 bonds (distance) P-C4' energy: -115.938 flat angles C4'-P-C4' energy: -134.326 flat angles P-C4'-P energy: -69.757 tors. eta vs tors. theta energy: -174.793 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -2108.938260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.938260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.921337 (E_RNA) where: Base-Base interactions energy: -1509.181 where: short stacking energy: -633.306 Base-Backbone interact. energy: -2.312 local terms energy: -605.428485 where: bonds (distance) C4'-P energy: -96.900 bonds (distance) P-C4' energy: -106.677 flat angles C4'-P-C4' energy: -131.507 flat angles P-C4'-P energy: -77.851 tors. eta vs tors. theta energy: -192.494 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: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1994.010351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.010351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.892771 (E_RNA) where: Base-Base interactions energy: -1474.894 where: short stacking energy: -579.350 Base-Backbone interact. energy: 0.045 local terms energy: -524.043973 where: bonds (distance) C4'-P energy: -86.247 bonds (distance) P-C4' energy: -73.693 flat angles C4'-P-C4' energy: -114.606 flat angles P-C4'-P energy: -75.323 tors. eta vs tors. theta energy: -174.175 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: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2573.139440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.139440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.666729 (E_RNA) where: Base-Base interactions energy: -1836.648 where: short stacking energy: -754.627 Base-Backbone interact. energy: -4.665 local terms energy: -735.353326 where: bonds (distance) C4'-P energy: -130.309 bonds (distance) P-C4' energy: -130.498 flat angles C4'-P-C4' energy: -152.303 flat angles P-C4'-P energy: -106.872 tors. eta vs tors. theta energy: -215.371 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: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2530.363706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.363706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.699120 (E_RNA) where: Base-Base interactions energy: -1813.838 where: short stacking energy: -747.520 Base-Backbone interact. energy: -1.252 local terms energy: -723.608928 where: bonds (distance) C4'-P energy: -121.217 bonds (distance) P-C4' energy: -123.804 flat angles C4'-P-C4' energy: -154.922 flat angles P-C4'-P energy: -98.167 tors. eta vs tors. theta energy: -225.498 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: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2461.057268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.057268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.245637 (E_RNA) where: Base-Base interactions energy: -1777.898 where: short stacking energy: -764.190 Base-Backbone interact. energy: 0.081 local terms energy: -685.428496 where: bonds (distance) C4'-P energy: -107.112 bonds (distance) P-C4' energy: -121.247 flat angles C4'-P-C4' energy: -140.843 flat angles P-C4'-P energy: -108.895 tors. eta vs tors. theta energy: -207.331 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2411.512301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.512301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.104437 (E_RNA) where: Base-Base interactions energy: -1721.567 where: short stacking energy: -719.542 Base-Backbone interact. energy: -1.627 local terms energy: -692.910585 where: bonds (distance) C4'-P energy: -118.585 bonds (distance) P-C4' energy: -130.512 flat angles C4'-P-C4' energy: -140.300 flat angles P-C4'-P energy: -90.731 tors. eta vs tors. theta energy: -212.783 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2365.646360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.646360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.705033 (E_RNA) where: Base-Base interactions energy: -1712.211 where: short stacking energy: -731.401 Base-Backbone interact. energy: 1.042 local terms energy: -657.535552 where: bonds (distance) C4'-P energy: -90.072 bonds (distance) P-C4' energy: -117.720 flat angles C4'-P-C4' energy: -146.254 flat angles P-C4'-P energy: -93.194 tors. eta vs tors. theta energy: -210.296 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -2274.591734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.591734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.020574 (E_RNA) where: Base-Base interactions energy: -1608.741 where: short stacking energy: -660.873 Base-Backbone interact. energy: -5.220 local terms energy: -666.059377 where: bonds (distance) C4'-P energy: -108.241 bonds (distance) P-C4' energy: -127.650 flat angles C4'-P-C4' energy: -149.377 flat angles P-C4'-P energy: -87.953 tors. eta vs tors. theta energy: -192.838 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2201.357223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.357223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.392040 (E_RNA) where: Base-Base interactions energy: -1596.531 where: short stacking energy: -654.949 Base-Backbone interact. energy: -0.304 local terms energy: -612.557068 where: bonds (distance) C4'-P energy: -113.622 bonds (distance) P-C4' energy: -100.129 flat angles C4'-P-C4' energy: -132.396 flat angles P-C4'-P energy: -63.864 tors. eta vs tors. theta energy: -202.546 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -2114.303038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.303038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.413366 (E_RNA) where: Base-Base interactions energy: -1548.099 where: short stacking energy: -615.586 Base-Backbone interact. energy: -2.703 local terms energy: -567.611755 where: bonds (distance) C4'-P energy: -96.264 bonds (distance) P-C4' energy: -87.109 flat angles C4'-P-C4' energy: -125.950 flat angles P-C4'-P energy: -80.859 tors. eta vs tors. theta energy: -177.428 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: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -2109.991953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.991953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.046492 (E_RNA) where: Base-Base interactions energy: -1552.938 where: short stacking energy: -627.511 Base-Backbone interact. energy: -0.503 local terms energy: -560.605437 where: bonds (distance) C4'-P energy: -108.007 bonds (distance) P-C4' energy: -79.692 flat angles C4'-P-C4' energy: -116.575 flat angles P-C4'-P energy: -80.881 tors. eta vs tors. theta energy: -175.450 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -2022.394800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.394800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.121137 (E_RNA) where: Base-Base interactions energy: -1497.224 where: short stacking energy: -602.300 Base-Backbone interact. energy: -4.259 local terms energy: -527.637845 where: bonds (distance) C4'-P energy: -78.771 bonds (distance) P-C4' energy: -100.759 flat angles C4'-P-C4' energy: -120.512 flat angles P-C4'-P energy: -57.853 tors. eta vs tors. theta energy: -169.743 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2575.595191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.595191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.605576 (E_RNA) where: Base-Base interactions energy: -1858.542 where: short stacking energy: -762.379 Base-Backbone interact. energy: -2.240 local terms energy: -719.823349 where: bonds (distance) C4'-P energy: -107.129 bonds (distance) P-C4' energy: -133.709 flat angles C4'-P-C4' energy: -155.073 flat angles P-C4'-P energy: -96.840 tors. eta vs tors. theta energy: -227.072 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2511.352084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.352084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.450458 (E_RNA) where: Base-Base interactions energy: -1817.084 where: short stacking energy: -727.815 Base-Backbone interact. energy: 1.261 local terms energy: -697.627125 where: bonds (distance) C4'-P energy: -119.644 bonds (distance) P-C4' energy: -126.414 flat angles C4'-P-C4' energy: -148.119 flat angles P-C4'-P energy: -102.638 tors. eta vs tors. theta energy: -200.812 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2447.913174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.913174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.985274 (E_RNA) where: Base-Base interactions energy: -1761.904 where: short stacking energy: -738.121 Base-Backbone interact. energy: 0.011 local terms energy: -688.091971 where: bonds (distance) C4'-P energy: -121.633 bonds (distance) P-C4' energy: -123.002 flat angles C4'-P-C4' energy: -139.578 flat angles P-C4'-P energy: -97.018 tors. eta vs tors. theta energy: -206.859 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2389.701783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.701783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.307440 (E_RNA) where: Base-Base interactions energy: -1699.862 where: short stacking energy: -713.016 Base-Backbone interact. energy: -2.857 local terms energy: -688.588014 where: bonds (distance) C4'-P energy: -125.233 bonds (distance) P-C4' energy: -125.877 flat angles C4'-P-C4' energy: -143.211 flat angles P-C4'-P energy: -93.848 tors. eta vs tors. theta energy: -200.418 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2345.661565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.661565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.540293 (E_RNA) where: Base-Base interactions energy: -1708.440 where: short stacking energy: -689.969 Base-Backbone interact. energy: -2.326 local terms energy: -636.774761 where: bonds (distance) C4'-P energy: -103.903 bonds (distance) P-C4' energy: -96.416 flat angles C4'-P-C4' energy: -145.455 flat angles P-C4'-P energy: -87.408 tors. eta vs tors. theta energy: -203.592 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: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2319.346340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.346340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.974178 (E_RNA) where: Base-Base interactions energy: -1675.230 where: short stacking energy: -690.615 Base-Backbone interact. energy: 1.881 local terms energy: -648.624490 where: bonds (distance) C4'-P energy: -112.890 bonds (distance) P-C4' energy: -111.949 flat angles C4'-P-C4' energy: -137.496 flat angles P-C4'-P energy: -83.693 tors. eta vs tors. theta energy: -202.596 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2207.174713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.174713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.274808 (E_RNA) where: Base-Base interactions energy: -1587.001 where: short stacking energy: -651.150 Base-Backbone interact. energy: 3.672 local terms energy: -627.946394 where: bonds (distance) C4'-P energy: -113.703 bonds (distance) P-C4' energy: -115.046 flat angles C4'-P-C4' energy: -138.666 flat angles P-C4'-P energy: -81.444 tors. eta vs tors. theta energy: -179.087 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -2142.762772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.762772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.559188 (E_RNA) where: Base-Base interactions energy: -1555.752 where: short stacking energy: -625.999 Base-Backbone interact. energy: -0.883 local terms energy: -590.924654 where: bonds (distance) C4'-P energy: -102.553 bonds (distance) P-C4' energy: -94.395 flat angles C4'-P-C4' energy: -129.799 flat angles P-C4'-P energy: -80.911 tors. eta vs tors. theta energy: -183.265 Dist. restrs. and SS energy: 4.796 (S_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: 98 Temperature: 1.300000 Total energy: -2090.079846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.079846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.396807 (E_RNA) where: Base-Base interactions energy: -1483.930 where: short stacking energy: -600.748 Base-Backbone interact. energy: -0.604 local terms energy: -610.862245 where: bonds (distance) C4'-P energy: -92.898 bonds (distance) P-C4' energy: -111.560 flat angles C4'-P-C4' energy: -142.532 flat angles P-C4'-P energy: -81.250 tors. eta vs tors. theta energy: -182.622 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -2057.149317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.149317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.794379 (E_RNA) where: Base-Base interactions energy: -1499.748 where: short stacking energy: -596.987 Base-Backbone interact. energy: -2.053 local terms energy: -561.993719 where: bonds (distance) C4'-P energy: -94.383 bonds (distance) P-C4' energy: -97.945 flat angles C4'-P-C4' energy: -117.476 flat angles P-C4'-P energy: -72.853 tors. eta vs tors. theta energy: -179.337 Dist. restrs. and SS energy: 6.645 (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: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2574.899688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.899688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.273450 (E_RNA) where: Base-Base interactions energy: -1844.299 where: short stacking energy: -751.385 Base-Backbone interact. energy: -4.014 local terms energy: -731.960517 where: bonds (distance) C4'-P energy: -129.607 bonds (distance) P-C4' energy: -127.738 flat angles C4'-P-C4' energy: -155.390 flat angles P-C4'-P energy: -100.214 tors. eta vs tors. theta energy: -219.012 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: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2511.854318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.854318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.218762 (E_RNA) where: Base-Base interactions energy: -1802.144 where: short stacking energy: -747.124 Base-Backbone interact. energy: 4.392 local terms energy: -717.466779 where: bonds (distance) C4'-P energy: -127.228 bonds (distance) P-C4' energy: -132.339 flat angles C4'-P-C4' energy: -146.439 flat angles P-C4'-P energy: -99.622 tors. eta vs tors. theta energy: -211.839 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: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2435.346567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.346567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.778904 (E_RNA) where: Base-Base interactions energy: -1740.594 where: short stacking energy: -726.397 Base-Backbone interact. energy: -2.475 local terms energy: -694.709538 where: bonds (distance) C4'-P energy: -120.269 bonds (distance) P-C4' energy: -115.389 flat angles C4'-P-C4' energy: -144.302 flat angles P-C4'-P energy: -102.777 tors. eta vs tors. theta energy: -211.972 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: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2398.703936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.703936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.055768 (E_RNA) where: Base-Base interactions energy: -1740.263 where: short stacking energy: -726.564 Base-Backbone interact. energy: -0.621 local terms energy: -660.172098 where: bonds (distance) C4'-P energy: -113.223 bonds (distance) P-C4' energy: -109.130 flat angles C4'-P-C4' energy: -142.437 flat angles P-C4'-P energy: -83.369 tors. eta vs tors. theta energy: -212.012 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2336.403756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.403756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.845659 (E_RNA) where: Base-Base interactions energy: -1684.453 where: short stacking energy: -685.021 Base-Backbone interact. energy: -1.828 local terms energy: -653.564951 where: bonds (distance) C4'-P energy: -109.502 bonds (distance) P-C4' energy: -115.112 flat angles C4'-P-C4' energy: -140.633 flat angles P-C4'-P energy: -96.509 tors. eta vs tors. theta energy: -191.809 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2302.055954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.055954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.776745 (E_RNA) where: Base-Base interactions energy: -1666.989 where: short stacking energy: -698.586 Base-Backbone interact. energy: 1.068 local terms energy: -639.855178 where: bonds (distance) C4'-P energy: -111.799 bonds (distance) P-C4' energy: -106.632 flat angles C4'-P-C4' energy: -141.180 flat angles P-C4'-P energy: -86.895 tors. eta vs tors. theta energy: -193.348 Dist. restrs. and SS energy: 3.721 (S_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: 99 Temperature: 1.200000 Total energy: -2193.764423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.764423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.544048 (E_RNA) where: Base-Base interactions energy: -1590.028 where: short stacking energy: -629.694 Base-Backbone interact. energy: -1.729 local terms energy: -607.786305 where: bonds (distance) C4'-P energy: -110.366 bonds (distance) P-C4' energy: -105.954 flat angles C4'-P-C4' energy: -137.214 flat angles P-C4'-P energy: -69.960 tors. eta vs tors. theta energy: -184.292 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -2175.127407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.127407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.346784 (E_RNA) where: Base-Base interactions energy: -1573.568 where: short stacking energy: -651.354 Base-Backbone interact. energy: -1.653 local terms energy: -607.125824 where: bonds (distance) C4'-P energy: -88.576 bonds (distance) P-C4' energy: -97.923 flat angles C4'-P-C4' energy: -139.029 flat angles P-C4'-P energy: -95.537 tors. eta vs tors. theta energy: -186.062 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -2113.624533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.624533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.703776 (E_RNA) where: Base-Base interactions energy: -1540.830 where: short stacking energy: -625.178 Base-Backbone interact. energy: -1.170 local terms energy: -575.703092 where: bonds (distance) C4'-P energy: -97.897 bonds (distance) P-C4' energy: -105.358 flat angles C4'-P-C4' energy: -120.044 flat angles P-C4'-P energy: -81.120 tors. eta vs tors. theta energy: -171.284 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: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -2048.806857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.806857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.105618 (E_RNA) where: Base-Base interactions energy: -1499.204 where: short stacking energy: -598.219 Base-Backbone interact. energy: -2.001 local terms energy: -550.901346 where: bonds (distance) C4'-P energy: -93.161 bonds (distance) P-C4' energy: -93.941 flat angles C4'-P-C4' energy: -121.417 flat angles P-C4'-P energy: -61.427 tors. eta vs tors. theta energy: -180.955 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2553.736908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.736908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.019999 (E_RNA) where: Base-Base interactions energy: -1814.736 where: short stacking energy: -739.391 Base-Backbone interact. energy: 0.273 local terms energy: -745.557477 where: bonds (distance) C4'-P energy: -134.815 bonds (distance) P-C4' energy: -133.390 flat angles C4'-P-C4' energy: -161.565 flat angles P-C4'-P energy: -102.446 tors. eta vs tors. theta energy: -213.341 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2516.484465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.484465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.192615 (E_RNA) where: Base-Base interactions energy: -1825.078 where: short stacking energy: -744.200 Base-Backbone interact. energy: -1.488 local terms energy: -693.627053 where: bonds (distance) C4'-P energy: -117.072 bonds (distance) P-C4' energy: -122.091 flat angles C4'-P-C4' energy: -143.317 flat angles P-C4'-P energy: -96.906 tors. eta vs tors. theta energy: -214.242 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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2483.576314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.576314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.045991 (E_RNA) where: Base-Base interactions energy: -1772.213 where: short stacking energy: -715.638 Base-Backbone interact. energy: 3.398 local terms energy: -716.230498 where: bonds (distance) C4'-P energy: -130.286 bonds (distance) P-C4' energy: -138.171 flat angles C4'-P-C4' energy: -147.760 flat angles P-C4'-P energy: -91.888 tors. eta vs tors. theta energy: -208.126 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2373.535601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.535601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.436044 (E_RNA) where: Base-Base interactions energy: -1697.166 where: short stacking energy: -698.689 Base-Backbone interact. energy: -4.414 local terms energy: -673.855956 where: bonds (distance) C4'-P energy: -115.939 bonds (distance) P-C4' energy: -115.849 flat angles C4'-P-C4' energy: -149.006 flat angles P-C4'-P energy: -87.579 tors. eta vs tors. theta energy: -205.483 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2362.095953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.095953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.372533 (E_RNA) where: Base-Base interactions energy: -1704.962 where: short stacking energy: -700.267 Base-Backbone interact. energy: -3.066 local terms energy: -657.344226 where: bonds (distance) C4'-P energy: -108.284 bonds (distance) P-C4' energy: -112.514 flat angles C4'-P-C4' energy: -142.615 flat angles P-C4'-P energy: -96.133 tors. eta vs tors. theta energy: -197.798 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2342.202214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.202214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.430974 (E_RNA) where: Base-Base interactions energy: -1708.553 where: short stacking energy: -699.174 Base-Backbone interact. energy: 0.011 local terms energy: -636.889608 where: bonds (distance) C4'-P energy: -122.729 bonds (distance) P-C4' energy: -101.898 flat angles C4'-P-C4' energy: -126.549 flat angles P-C4'-P energy: -83.478 tors. eta vs tors. theta energy: -202.236 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: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2172.080737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.080737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.362286 (E_RNA) where: Base-Base interactions energy: -1559.323 where: short stacking energy: -631.299 Base-Backbone interact. energy: -3.378 local terms energy: -612.661616 where: bonds (distance) C4'-P energy: -98.546 bonds (distance) P-C4' energy: -111.892 flat angles C4'-P-C4' energy: -133.289 flat angles P-C4'-P energy: -88.849 tors. eta vs tors. theta energy: -180.086 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -2140.348964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.348964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.698020 (E_RNA) where: Base-Base interactions energy: -1543.117 where: short stacking energy: -632.584 Base-Backbone interact. energy: 0.721 local terms energy: -601.301835 where: bonds (distance) C4'-P energy: -105.650 bonds (distance) P-C4' energy: -94.728 flat angles C4'-P-C4' energy: -129.979 flat angles P-C4'-P energy: -80.304 tors. eta vs tors. theta energy: -190.642 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: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -2083.879366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.879366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.585114 (E_RNA) where: Base-Base interactions energy: -1539.409 where: short stacking energy: -638.299 Base-Backbone interact. energy: 0.008 local terms energy: -552.184247 where: bonds (distance) C4'-P energy: -87.143 bonds (distance) P-C4' energy: -83.973 flat angles C4'-P-C4' energy: -118.317 flat angles P-C4'-P energy: -74.025 tors. eta vs tors. theta energy: -188.727 Dist. restrs. and SS energy: 7.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -2019.096927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.096927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.172536 (E_RNA) where: Base-Base interactions energy: -1458.864 where: short stacking energy: -603.393 Base-Backbone interact. energy: 0.163 local terms energy: -568.471493 where: bonds (distance) C4'-P energy: -83.355 bonds (distance) P-C4' energy: -104.074 flat angles C4'-P-C4' energy: -130.883 flat angles P-C4'-P energy: -77.295 tors. eta vs tors. theta energy: -172.864 Dist. restrs. and SS energy: 8.076 (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: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2543.768494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.768494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.045908 (E_RNA) where: Base-Base interactions energy: -1818.522 where: short stacking energy: -750.942 Base-Backbone interact. energy: -1.361 local terms energy: -730.162602 where: bonds (distance) C4'-P energy: -126.784 bonds (distance) P-C4' energy: -125.517 flat angles C4'-P-C4' energy: -158.276 flat angles P-C4'-P energy: -101.851 tors. eta vs tors. theta energy: -217.734 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2521.583325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.583325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.719645 (E_RNA) where: Base-Base interactions energy: -1838.024 where: short stacking energy: -735.425 Base-Backbone interact. energy: -3.451 local terms energy: -683.245074 where: bonds (distance) C4'-P energy: -115.358 bonds (distance) P-C4' energy: -113.269 flat angles C4'-P-C4' energy: -145.235 flat angles P-C4'-P energy: -93.901 tors. eta vs tors. theta energy: -215.482 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2452.443992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.443992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.049746 (E_RNA) where: Base-Base interactions energy: -1750.218 where: short stacking energy: -741.071 Base-Backbone interact. energy: -1.690 local terms energy: -702.141904 where: bonds (distance) C4'-P energy: -115.045 bonds (distance) P-C4' energy: -133.582 flat angles C4'-P-C4' energy: -145.631 flat angles P-C4'-P energy: -102.446 tors. eta vs tors. theta energy: -205.437 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2404.176200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.176200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.705419 (E_RNA) where: Base-Base interactions energy: -1722.050 where: short stacking energy: -726.137 Base-Backbone interact. energy: -0.487 local terms energy: -688.167882 where: bonds (distance) C4'-P energy: -115.641 bonds (distance) P-C4' energy: -126.537 flat angles C4'-P-C4' energy: -138.659 flat angles P-C4'-P energy: -102.358 tors. eta vs tors. theta energy: -204.973 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2383.308855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.308855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.547568 (E_RNA) where: Base-Base interactions energy: -1708.186 where: short stacking energy: -694.117 Base-Backbone interact. energy: -1.717 local terms energy: -674.644242 where: bonds (distance) C4'-P energy: -115.816 bonds (distance) P-C4' energy: -104.210 flat angles C4'-P-C4' energy: -145.781 flat angles P-C4'-P energy: -104.877 tors. eta vs tors. theta energy: -203.960 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2271.991774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.991774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.894686 (E_RNA) where: Base-Base interactions energy: -1627.738 where: short stacking energy: -678.612 Base-Backbone interact. energy: -2.236 local terms energy: -643.919949 where: bonds (distance) C4'-P energy: -114.015 bonds (distance) P-C4' energy: -115.608 flat angles C4'-P-C4' energy: -143.503 flat angles P-C4'-P energy: -86.917 tors. eta vs tors. theta energy: -183.877 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2207.422015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.422015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.662048 (E_RNA) where: Base-Base interactions energy: -1574.756 where: short stacking energy: -649.592 Base-Backbone interact. energy: -0.765 local terms energy: -636.141466 where: bonds (distance) C4'-P energy: -112.660 bonds (distance) P-C4' energy: -104.050 flat angles C4'-P-C4' energy: -134.608 flat angles P-C4'-P energy: -84.156 tors. eta vs tors. theta energy: -200.667 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -2164.343126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.343126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.991841 (E_RNA) where: Base-Base interactions energy: -1584.551 where: short stacking energy: -636.928 Base-Backbone interact. energy: -2.291 local terms energy: -584.149938 where: bonds (distance) C4'-P energy: -79.863 bonds (distance) P-C4' energy: -110.845 flat angles C4'-P-C4' energy: -130.361 flat angles P-C4'-P energy: -76.873 tors. eta vs tors. theta energy: -186.208 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -2099.763216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.763216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.019880 (E_RNA) where: Base-Base interactions energy: -1506.906 where: short stacking energy: -625.022 Base-Backbone interact. energy: -0.465 local terms energy: -598.648968 where: bonds (distance) C4'-P energy: -97.616 bonds (distance) P-C4' energy: -106.518 flat angles C4'-P-C4' energy: -132.273 flat angles P-C4'-P energy: -82.214 tors. eta vs tors. theta energy: -180.028 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -2038.114762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.114762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.653168 (E_RNA) where: Base-Base interactions energy: -1466.712 where: short stacking energy: -578.344 Base-Backbone interact. energy: 1.994 local terms energy: -578.935518 where: bonds (distance) C4'-P energy: -95.617 bonds (distance) P-C4' energy: -98.944 flat angles C4'-P-C4' energy: -135.185 flat angles P-C4'-P energy: -78.291 tors. eta vs tors. theta energy: -170.899 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2567.088044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.088044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.574443 (E_RNA) where: Base-Base interactions energy: -1820.524 where: short stacking energy: -756.821 Base-Backbone interact. energy: -1.337 local terms energy: -750.713026 where: bonds (distance) C4'-P energy: -128.306 bonds (distance) P-C4' energy: -136.475 flat angles C4'-P-C4' energy: -156.145 flat angles P-C4'-P energy: -106.163 tors. eta vs tors. theta energy: -223.624 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2524.830669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.830669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.743305 (E_RNA) where: Base-Base interactions energy: -1805.041 where: short stacking energy: -735.197 Base-Backbone interact. energy: -2.022 local terms energy: -719.680020 where: bonds (distance) C4'-P energy: -126.412 bonds (distance) P-C4' energy: -129.799 flat angles C4'-P-C4' energy: -143.775 flat angles P-C4'-P energy: -104.604 tors. eta vs tors. theta energy: -215.090 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2448.093512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.093512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.641568 (E_RNA) where: Base-Base interactions energy: -1745.395 where: short stacking energy: -713.181 Base-Backbone interact. energy: -2.348 local terms energy: -701.899324 where: bonds (distance) C4'-P energy: -125.227 bonds (distance) P-C4' energy: -110.263 flat angles C4'-P-C4' energy: -150.613 flat angles P-C4'-P energy: -105.404 tors. eta vs tors. theta energy: -210.393 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2399.151696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.151696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.572144 (E_RNA) where: Base-Base interactions energy: -1721.150 where: short stacking energy: -705.157 Base-Backbone interact. energy: -1.942 local terms energy: -678.480611 where: bonds (distance) C4'-P energy: -119.347 bonds (distance) P-C4' energy: -120.655 flat angles C4'-P-C4' energy: -143.573 flat angles P-C4'-P energy: -81.920 tors. eta vs tors. theta energy: -212.986 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2356.216299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.216299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.364393 (E_RNA) where: Base-Base interactions energy: -1713.262 where: short stacking energy: -706.902 Base-Backbone interact. energy: 1.479 local terms energy: -646.581190 where: bonds (distance) C4'-P energy: -106.777 bonds (distance) P-C4' energy: -120.566 flat angles C4'-P-C4' energy: -141.713 flat angles P-C4'-P energy: -80.329 tors. eta vs tors. theta energy: -197.197 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2271.754641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.754641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.554660 (E_RNA) where: Base-Base interactions energy: -1637.198 where: short stacking energy: -653.018 Base-Backbone interact. energy: -2.794 local terms energy: -634.562791 where: bonds (distance) C4'-P energy: -106.935 bonds (distance) P-C4' energy: -107.035 flat angles C4'-P-C4' energy: -139.285 flat angles P-C4'-P energy: -88.498 tors. eta vs tors. theta energy: -192.809 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: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2171.238469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.238469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.852944 (E_RNA) where: Base-Base interactions energy: -1568.249 where: short stacking energy: -629.793 Base-Backbone interact. energy: -1.040 local terms energy: -606.563962 where: bonds (distance) C4'-P energy: -119.941 bonds (distance) P-C4' energy: -98.063 flat angles C4'-P-C4' energy: -125.507 flat angles P-C4'-P energy: -70.171 tors. eta vs tors. theta energy: -192.883 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -2169.837155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.837155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.751447 (E_RNA) where: Base-Base interactions energy: -1553.827 where: short stacking energy: -612.345 Base-Backbone interact. energy: -3.034 local terms energy: -615.890645 where: bonds (distance) C4'-P energy: -93.307 bonds (distance) P-C4' energy: -104.639 flat angles C4'-P-C4' energy: -132.133 flat angles P-C4'-P energy: -100.173 tors. eta vs tors. theta energy: -185.638 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: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -2127.858937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.858937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.251242 (E_RNA) where: Base-Base interactions energy: -1532.992 where: short stacking energy: -626.286 Base-Backbone interact. energy: -0.193 local terms energy: -600.066608 where: bonds (distance) C4'-P energy: -90.943 bonds (distance) P-C4' energy: -104.820 flat angles C4'-P-C4' energy: -119.186 flat angles P-C4'-P energy: -96.574 tors. eta vs tors. theta energy: -188.544 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -2027.098644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.098644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.293361 (E_RNA) where: Base-Base interactions energy: -1465.753 where: short stacking energy: -601.650 Base-Backbone interact. energy: -1.252 local terms energy: -567.288347 where: bonds (distance) C4'-P energy: -97.619 bonds (distance) P-C4' energy: -100.992 flat angles C4'-P-C4' energy: -110.269 flat angles P-C4'-P energy: -82.012 tors. eta vs tors. theta energy: -176.396 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2569.243274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.243274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.999690 (E_RNA) where: Base-Base interactions energy: -1838.280 where: short stacking energy: -766.238 Base-Backbone interact. energy: -0.992 local terms energy: -737.727333 where: bonds (distance) C4'-P energy: -129.640 bonds (distance) P-C4' energy: -128.673 flat angles C4'-P-C4' energy: -151.177 flat angles P-C4'-P energy: -106.387 tors. eta vs tors. theta energy: -221.851 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: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2533.768331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.768331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.316791 (E_RNA) where: Base-Base interactions energy: -1830.340 where: short stacking energy: -743.052 Base-Backbone interact. energy: -2.168 local terms energy: -702.808812 where: bonds (distance) C4'-P energy: -118.029 bonds (distance) P-C4' energy: -124.700 flat angles C4'-P-C4' energy: -151.807 flat angles P-C4'-P energy: -104.860 tors. eta vs tors. theta energy: -203.413 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2429.561676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.561676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.475041 (E_RNA) where: Base-Base interactions energy: -1757.470 where: short stacking energy: -699.633 Base-Backbone interact. energy: -3.059 local terms energy: -671.946340 where: bonds (distance) C4'-P energy: -127.015 bonds (distance) P-C4' energy: -114.457 flat angles C4'-P-C4' energy: -135.599 flat angles P-C4'-P energy: -96.109 tors. eta vs tors. theta energy: -198.766 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2390.673586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.673586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.740658 (E_RNA) where: Base-Base interactions energy: -1721.865 where: short stacking energy: -705.301 Base-Backbone interact. energy: 3.363 local terms energy: -674.238605 where: bonds (distance) C4'-P energy: -119.875 bonds (distance) P-C4' energy: -114.900 flat angles C4'-P-C4' energy: -134.648 flat angles P-C4'-P energy: -90.722 tors. eta vs tors. theta energy: -214.094 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2377.016789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.016789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.574581 (E_RNA) where: Base-Base interactions energy: -1705.438 where: short stacking energy: -707.052 Base-Backbone interact. energy: -1.022 local terms energy: -674.114795 where: bonds (distance) C4'-P energy: -105.744 bonds (distance) P-C4' energy: -119.363 flat angles C4'-P-C4' energy: -151.023 flat angles P-C4'-P energy: -90.657 tors. eta vs tors. theta energy: -207.327 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: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2297.180009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.180009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.589554 (E_RNA) where: Base-Base interactions energy: -1674.666 where: short stacking energy: -672.501 Base-Backbone interact. energy: 3.670 local terms energy: -630.593178 where: bonds (distance) C4'-P energy: -112.715 bonds (distance) P-C4' energy: -120.076 flat angles C4'-P-C4' energy: -120.964 flat angles P-C4'-P energy: -82.834 tors. eta vs tors. theta energy: -194.004 Dist. restrs. and SS energy: 4.410 (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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2178.595208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.595208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.444786 (E_RNA) where: Base-Base interactions energy: -1565.134 where: short stacking energy: -649.134 Base-Backbone interact. energy: -2.671 local terms energy: -619.639960 where: bonds (distance) C4'-P energy: -103.956 bonds (distance) P-C4' energy: -117.669 flat angles C4'-P-C4' energy: -133.781 flat angles P-C4'-P energy: -82.135 tors. eta vs tors. theta energy: -182.099 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -2189.729435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.729435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.384572 (E_RNA) where: Base-Base interactions energy: -1583.994 where: short stacking energy: -668.215 Base-Backbone interact. energy: 2.307 local terms energy: -612.697993 where: bonds (distance) C4'-P energy: -102.949 bonds (distance) P-C4' energy: -109.997 flat angles C4'-P-C4' energy: -129.400 flat angles P-C4'-P energy: -77.883 tors. eta vs tors. theta energy: -192.469 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -2124.410612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.410612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.049911 (E_RNA) where: Base-Base interactions energy: -1553.657 where: short stacking energy: -635.226 Base-Backbone interact. energy: -2.041 local terms energy: -573.352384 where: bonds (distance) C4'-P energy: -69.752 bonds (distance) P-C4' energy: -104.279 flat angles C4'-P-C4' energy: -126.387 flat angles P-C4'-P energy: -80.180 tors. eta vs tors. theta energy: -192.755 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -2015.846480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.846480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.385406 (E_RNA) where: Base-Base interactions energy: -1455.141 where: short stacking energy: -564.087 Base-Backbone interact. energy: -1.819 local terms energy: -565.425185 where: bonds (distance) C4'-P energy: -89.891 bonds (distance) P-C4' energy: -103.612 flat angles C4'-P-C4' energy: -128.857 flat angles P-C4'-P energy: -83.593 tors. eta vs tors. theta energy: -159.473 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2565.268205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.268205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.056065 (E_RNA) where: Base-Base interactions energy: -1837.965 where: short stacking energy: -755.480 Base-Backbone interact. energy: -3.143 local terms energy: -726.948221 where: bonds (distance) C4'-P energy: -130.817 bonds (distance) P-C4' energy: -128.684 flat angles C4'-P-C4' energy: -155.026 flat angles P-C4'-P energy: -101.159 tors. eta vs tors. theta energy: -211.261 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: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2517.849877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.849877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.058746 (E_RNA) where: Base-Base interactions energy: -1794.623 where: short stacking energy: -708.800 Base-Backbone interact. energy: -3.117 local terms energy: -727.318180 where: bonds (distance) C4'-P energy: -132.166 bonds (distance) P-C4' energy: -129.079 flat angles C4'-P-C4' energy: -154.155 flat angles P-C4'-P energy: -97.571 tors. eta vs tors. theta energy: -214.347 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2439.977361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.977361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.966974 (E_RNA) where: Base-Base interactions energy: -1740.620 where: short stacking energy: -715.819 Base-Backbone interact. energy: -1.355 local terms energy: -701.991733 where: bonds (distance) C4'-P energy: -130.626 bonds (distance) P-C4' energy: -125.738 flat angles C4'-P-C4' energy: -142.147 flat angles P-C4'-P energy: -102.019 tors. eta vs tors. theta energy: -201.462 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: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2360.048447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.048447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.769831 (E_RNA) where: Base-Base interactions energy: -1694.875 where: short stacking energy: -685.612 Base-Backbone interact. energy: -3.674 local terms energy: -665.221129 where: bonds (distance) C4'-P energy: -112.826 bonds (distance) P-C4' energy: -127.083 flat angles C4'-P-C4' energy: -135.618 flat angles P-C4'-P energy: -95.394 tors. eta vs tors. theta energy: -194.300 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2369.548156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.548156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.312875 (E_RNA) where: Base-Base interactions energy: -1684.745 where: short stacking energy: -688.769 Base-Backbone interact. energy: -3.073 local terms energy: -684.495093 where: bonds (distance) C4'-P energy: -121.569 bonds (distance) P-C4' energy: -117.722 flat angles C4'-P-C4' energy: -142.859 flat angles P-C4'-P energy: -92.066 tors. eta vs tors. theta energy: -210.279 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2293.981871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.981871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.870420 (E_RNA) where: Base-Base interactions energy: -1661.770 where: short stacking energy: -674.668 Base-Backbone interact. energy: 2.805 local terms energy: -638.905548 where: bonds (distance) C4'-P energy: -112.835 bonds (distance) P-C4' energy: -110.510 flat angles C4'-P-C4' energy: -137.789 flat angles P-C4'-P energy: -95.986 tors. eta vs tors. theta energy: -181.785 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: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2230.679779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.679779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.520799 (E_RNA) where: Base-Base interactions energy: -1631.730 where: short stacking energy: -673.224 Base-Backbone interact. energy: 2.688 local terms energy: -604.479572 where: bonds (distance) C4'-P energy: -86.331 bonds (distance) P-C4' energy: -110.519 flat angles C4'-P-C4' energy: -126.824 flat angles P-C4'-P energy: -84.833 tors. eta vs tors. theta energy: -195.973 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -2146.613985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.613985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.045948 (E_RNA) where: Base-Base interactions energy: -1562.309 where: short stacking energy: -655.668 Base-Backbone interact. energy: -2.101 local terms energy: -587.635534 where: bonds (distance) C4'-P energy: -95.610 bonds (distance) P-C4' energy: -102.325 flat angles C4'-P-C4' energy: -132.779 flat angles P-C4'-P energy: -64.592 tors. eta vs tors. theta energy: -192.330 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -2101.023640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.023640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.750058 (E_RNA) where: Base-Base interactions energy: -1524.504 where: short stacking energy: -628.215 Base-Backbone interact. energy: -1.147 local terms energy: -580.098808 where: bonds (distance) C4'-P energy: -99.216 bonds (distance) P-C4' energy: -105.570 flat angles C4'-P-C4' energy: -129.585 flat angles P-C4'-P energy: -65.466 tors. eta vs tors. theta energy: -180.261 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -2024.953202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.953202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.649047 (E_RNA) where: Base-Base interactions energy: -1486.131 where: short stacking energy: -597.462 Base-Backbone interact. energy: -1.913 local terms energy: -544.604579 where: bonds (distance) C4'-P energy: -81.245 bonds (distance) P-C4' energy: -108.665 flat angles C4'-P-C4' energy: -120.750 flat angles P-C4'-P energy: -64.724 tors. eta vs tors. theta energy: -169.221 Dist. restrs. and SS energy: 7.696 (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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2584.159650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.159650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.381890 (E_RNA) where: Base-Base interactions energy: -1832.534 where: short stacking energy: -731.731 Base-Backbone interact. energy: -1.914 local terms energy: -751.933485 where: bonds (distance) C4'-P energy: -134.639 bonds (distance) P-C4' energy: -143.403 flat angles C4'-P-C4' energy: -151.263 flat angles P-C4'-P energy: -105.306 tors. eta vs tors. theta energy: -217.322 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: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2534.098000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.098000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.497844 (E_RNA) where: Base-Base interactions energy: -1822.554 where: short stacking energy: -756.340 Base-Backbone interact. energy: -2.449 local terms energy: -715.494338 where: bonds (distance) C4'-P energy: -111.215 bonds (distance) P-C4' energy: -133.870 flat angles C4'-P-C4' energy: -150.993 flat angles P-C4'-P energy: -103.093 tors. eta vs tors. theta energy: -216.324 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2426.382896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.382896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.723182 (E_RNA) where: Base-Base interactions energy: -1737.384 where: short stacking energy: -706.768 Base-Backbone interact. energy: -2.103 local terms energy: -689.236068 where: bonds (distance) C4'-P energy: -117.911 bonds (distance) P-C4' energy: -133.109 flat angles C4'-P-C4' energy: -153.302 flat angles P-C4'-P energy: -91.167 tors. eta vs tors. theta energy: -193.747 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: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2383.445481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.445481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.293871 (E_RNA) where: Base-Base interactions energy: -1703.604 where: short stacking energy: -684.279 Base-Backbone interact. energy: -1.581 local terms energy: -681.109213 where: bonds (distance) C4'-P energy: -111.620 bonds (distance) P-C4' energy: -133.726 flat angles C4'-P-C4' energy: -147.236 flat angles P-C4'-P energy: -88.500 tors. eta vs tors. theta energy: -200.027 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: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2333.699494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.699494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.027058 (E_RNA) where: Base-Base interactions energy: -1694.121 where: short stacking energy: -695.814 Base-Backbone interact. energy: -2.384 local terms energy: -639.522021 where: bonds (distance) C4'-P energy: -108.473 bonds (distance) P-C4' energy: -105.065 flat angles C4'-P-C4' energy: -138.235 flat angles P-C4'-P energy: -85.303 tors. eta vs tors. theta energy: -202.446 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: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2248.377475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.377475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.852201 (E_RNA) where: Base-Base interactions energy: -1627.347 where: short stacking energy: -653.145 Base-Backbone interact. energy: -1.133 local terms energy: -623.371639 where: bonds (distance) C4'-P energy: -117.275 bonds (distance) P-C4' energy: -111.925 flat angles C4'-P-C4' energy: -134.858 flat angles P-C4'-P energy: -90.340 tors. eta vs tors. theta energy: -168.974 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2227.079291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.079291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.053913 (E_RNA) where: Base-Base interactions energy: -1612.702 where: short stacking energy: -658.802 Base-Backbone interact. energy: -1.273 local terms energy: -617.079286 where: bonds (distance) C4'-P energy: -116.198 bonds (distance) P-C4' energy: -89.146 flat angles C4'-P-C4' energy: -136.024 flat angles P-C4'-P energy: -87.556 tors. eta vs tors. theta energy: -188.156 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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -2169.110270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.110270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.246483 (E_RNA) where: Base-Base interactions energy: -1584.143 where: short stacking energy: -656.606 Base-Backbone interact. energy: -1.322 local terms energy: -588.781121 where: bonds (distance) C4'-P energy: -93.895 bonds (distance) P-C4' energy: -112.187 flat angles C4'-P-C4' energy: -117.066 flat angles P-C4'-P energy: -80.166 tors. eta vs tors. theta energy: -185.467 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -2122.695098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.695098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.669079 (E_RNA) where: Base-Base interactions energy: -1532.953 where: short stacking energy: -663.245 Base-Backbone interact. energy: -2.283 local terms energy: -593.432883 where: bonds (distance) C4'-P energy: -94.221 bonds (distance) P-C4' energy: -105.840 flat angles C4'-P-C4' energy: -129.506 flat angles P-C4'-P energy: -74.444 tors. eta vs tors. theta energy: -189.422 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -2015.001903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.001903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.186957 (E_RNA) where: Base-Base interactions energy: -1460.827 where: short stacking energy: -583.827 Base-Backbone interact. energy: 0.883 local terms energy: -560.243677 where: bonds (distance) C4'-P energy: -98.351 bonds (distance) P-C4' energy: -97.713 flat angles C4'-P-C4' energy: -123.783 flat angles P-C4'-P energy: -72.397 tors. eta vs tors. theta energy: -167.999 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2594.230466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.230466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.564871 (E_RNA) where: Base-Base interactions energy: -1871.730 where: short stacking energy: -775.383 Base-Backbone interact. energy: -1.433 local terms energy: -722.401076 where: bonds (distance) C4'-P energy: -124.905 bonds (distance) P-C4' energy: -129.899 flat angles C4'-P-C4' energy: -148.200 flat angles P-C4'-P energy: -106.409 tors. eta vs tors. theta energy: -212.989 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2528.383036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.383036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.954005 (E_RNA) where: Base-Base interactions energy: -1824.187 where: short stacking energy: -743.096 Base-Backbone interact. energy: -1.835 local terms energy: -708.931400 where: bonds (distance) C4'-P energy: -109.011 bonds (distance) P-C4' energy: -127.600 flat angles C4'-P-C4' energy: -158.174 flat angles P-C4'-P energy: -98.893 tors. eta vs tors. theta energy: -215.253 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: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2440.825146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.825146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.371771 (E_RNA) where: Base-Base interactions energy: -1726.873 where: short stacking energy: -727.447 Base-Backbone interact. energy: -3.277 local terms energy: -712.220877 where: bonds (distance) C4'-P energy: -123.859 bonds (distance) P-C4' energy: -126.328 flat angles C4'-P-C4' energy: -153.397 flat angles P-C4'-P energy: -101.949 tors. eta vs tors. theta energy: -206.689 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2370.827276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.827276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.790251 (E_RNA) where: Base-Base interactions energy: -1709.879 where: short stacking energy: -712.643 Base-Backbone interact. energy: -1.283 local terms energy: -667.627960 where: bonds (distance) C4'-P energy: -108.993 bonds (distance) P-C4' energy: -111.721 flat angles C4'-P-C4' energy: -147.066 flat angles P-C4'-P energy: -91.673 tors. eta vs tors. theta energy: -208.176 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2339.105291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.105291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.067176 (E_RNA) where: Base-Base interactions energy: -1686.411 where: short stacking energy: -718.726 Base-Backbone interact. energy: -0.088 local terms energy: -654.568348 where: bonds (distance) C4'-P energy: -132.668 bonds (distance) P-C4' energy: -98.607 flat angles C4'-P-C4' energy: -136.122 flat angles P-C4'-P energy: -83.081 tors. eta vs tors. theta energy: -204.091 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: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2302.846004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.846004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.887669 (E_RNA) where: Base-Base interactions energy: -1669.871 where: short stacking energy: -688.845 Base-Backbone interact. energy: -2.743 local terms energy: -633.273478 where: bonds (distance) C4'-P energy: -97.091 bonds (distance) P-C4' energy: -115.330 flat angles C4'-P-C4' energy: -138.164 flat angles P-C4'-P energy: -94.292 tors. eta vs tors. theta energy: -188.396 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2182.691010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.691010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.473346 (E_RNA) where: Base-Base interactions energy: -1591.478 where: short stacking energy: -675.641 Base-Backbone interact. energy: -2.125 local terms energy: -595.869924 where: bonds (distance) C4'-P energy: -93.779 bonds (distance) P-C4' energy: -74.530 flat angles C4'-P-C4' energy: -137.715 flat angles P-C4'-P energy: -99.074 tors. eta vs tors. theta energy: -190.772 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -2145.827481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.827481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.765481 (E_RNA) where: Base-Base interactions energy: -1558.338 where: short stacking energy: -621.482 Base-Backbone interact. energy: 0.179 local terms energy: -590.605973 where: bonds (distance) C4'-P energy: -94.515 bonds (distance) P-C4' energy: -101.939 flat angles C4'-P-C4' energy: -127.845 flat angles P-C4'-P energy: -85.493 tors. eta vs tors. theta energy: -180.815 Dist. restrs. and SS energy: 2.938 (S_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: 106 Temperature: 1.300000 Total energy: -2124.989152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.989152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.980176 (E_RNA) where: Base-Base interactions energy: -1521.883 where: short stacking energy: -623.635 Base-Backbone interact. energy: -2.062 local terms energy: -611.034791 where: bonds (distance) C4'-P energy: -101.169 bonds (distance) P-C4' energy: -105.851 flat angles C4'-P-C4' energy: -141.221 flat angles P-C4'-P energy: -81.218 tors. eta vs tors. theta energy: -181.575 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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -2058.633097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.633097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.966337 (E_RNA) where: Base-Base interactions energy: -1510.247 where: short stacking energy: -616.739 Base-Backbone interact. energy: 4.542 local terms energy: -558.261903 where: bonds (distance) C4'-P energy: -107.309 bonds (distance) P-C4' energy: -92.238 flat angles C4'-P-C4' energy: -106.316 flat angles P-C4'-P energy: -74.223 tors. eta vs tors. theta energy: -178.176 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2581.844999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.844999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.115532 (E_RNA) where: Base-Base interactions energy: -1847.812 where: short stacking energy: -768.011 Base-Backbone interact. energy: -5.879 local terms energy: -729.424626 where: bonds (distance) C4'-P energy: -127.520 bonds (distance) P-C4' energy: -130.624 flat angles C4'-P-C4' energy: -148.894 flat angles P-C4'-P energy: -102.403 tors. eta vs tors. theta energy: -219.983 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2554.385685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.385685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.955396 (E_RNA) where: Base-Base interactions energy: -1835.077 where: short stacking energy: -743.617 Base-Backbone interact. energy: -2.979 local terms energy: -721.899962 where: bonds (distance) C4'-P energy: -121.013 bonds (distance) P-C4' energy: -129.732 flat angles C4'-P-C4' energy: -150.741 flat angles P-C4'-P energy: -97.981 tors. eta vs tors. theta energy: -222.433 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: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2455.628338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.628338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.809912 (E_RNA) where: Base-Base interactions energy: -1759.516 where: short stacking energy: -726.913 Base-Backbone interact. energy: -0.427 local terms energy: -698.866776 where: bonds (distance) C4'-P energy: -121.471 bonds (distance) P-C4' energy: -124.405 flat angles C4'-P-C4' energy: -146.792 flat angles P-C4'-P energy: -98.968 tors. eta vs tors. theta energy: -207.230 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: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2383.755037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.755037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.083981 (E_RNA) where: Base-Base interactions energy: -1732.435 where: short stacking energy: -692.439 Base-Backbone interact. energy: -1.095 local terms energy: -652.554251 where: bonds (distance) C4'-P energy: -108.816 bonds (distance) P-C4' energy: -117.756 flat angles C4'-P-C4' energy: -140.829 flat angles P-C4'-P energy: -92.975 tors. eta vs tors. theta energy: -192.178 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2346.100272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.100272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.717230 (E_RNA) where: Base-Base interactions energy: -1669.086 where: short stacking energy: -694.093 Base-Backbone interact. energy: -3.206 local terms energy: -677.424562 where: bonds (distance) C4'-P energy: -120.317 bonds (distance) P-C4' energy: -121.972 flat angles C4'-P-C4' energy: -143.244 flat angles P-C4'-P energy: -87.260 tors. eta vs tors. theta energy: -204.631 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: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2298.466887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.466887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.394438 (E_RNA) where: Base-Base interactions energy: -1654.405 where: short stacking energy: -675.968 Base-Backbone interact. energy: -2.089 local terms energy: -644.899748 where: bonds (distance) C4'-P energy: -100.763 bonds (distance) P-C4' energy: -112.387 flat angles C4'-P-C4' energy: -140.008 flat angles P-C4'-P energy: -94.540 tors. eta vs tors. theta energy: -197.202 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2229.440772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.440772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.479486 (E_RNA) where: Base-Base interactions energy: -1581.631 where: short stacking energy: -656.519 Base-Backbone interact. energy: 3.635 local terms energy: -655.482779 where: bonds (distance) C4'-P energy: -115.175 bonds (distance) P-C4' energy: -108.914 flat angles C4'-P-C4' energy: -133.841 flat angles P-C4'-P energy: -108.682 tors. eta vs tors. theta energy: -188.870 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -2199.368908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.368908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.815576 (E_RNA) where: Base-Base interactions energy: -1596.081 where: short stacking energy: -664.659 Base-Backbone interact. energy: -0.258 local terms energy: -607.476026 where: bonds (distance) C4'-P energy: -100.722 bonds (distance) P-C4' energy: -122.575 flat angles C4'-P-C4' energy: -123.915 flat angles P-C4'-P energy: -79.948 tors. eta vs tors. theta energy: -180.315 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -2135.084224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.084224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.303114 (E_RNA) where: Base-Base interactions energy: -1557.577 where: short stacking energy: -609.978 Base-Backbone interact. energy: 3.338 local terms energy: -584.063961 where: bonds (distance) C4'-P energy: -81.431 bonds (distance) P-C4' energy: -98.377 flat angles C4'-P-C4' energy: -125.695 flat angles P-C4'-P energy: -98.344 tors. eta vs tors. theta energy: -180.217 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1997.324066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.324066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.819053 (E_RNA) where: Base-Base interactions energy: -1476.340 where: short stacking energy: -593.776 Base-Backbone interact. energy: -2.600 local terms energy: -524.878627 where: bonds (distance) C4'-P energy: -74.011 bonds (distance) P-C4' energy: -113.094 flat angles C4'-P-C4' energy: -115.502 flat angles P-C4'-P energy: -49.122 tors. eta vs tors. theta energy: -173.151 Dist. restrs. and SS energy: 6.495 (S_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: 108 Temperature: 0.900000 Total energy: -2570.385523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.385523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.379920 (E_RNA) where: Base-Base interactions energy: -1833.048 where: short stacking energy: -752.028 Base-Backbone interact. energy: -4.049 local terms energy: -740.282223 where: bonds (distance) C4'-P energy: -136.704 bonds (distance) P-C4' energy: -126.757 flat angles C4'-P-C4' energy: -156.394 flat angles P-C4'-P energy: -96.771 tors. eta vs tors. theta energy: -223.657 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2531.545180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.545180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.964841 (E_RNA) where: Base-Base interactions energy: -1819.557 where: short stacking energy: -741.355 Base-Backbone interact. energy: -4.148 local terms energy: -713.259924 where: bonds (distance) C4'-P energy: -131.156 bonds (distance) P-C4' energy: -126.288 flat angles C4'-P-C4' energy: -148.524 flat angles P-C4'-P energy: -93.438 tors. eta vs tors. theta energy: -213.854 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2450.175745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.175745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.414270 (E_RNA) where: Base-Base interactions energy: -1749.202 where: short stacking energy: -715.326 Base-Backbone interact. energy: -2.365 local terms energy: -700.847314 where: bonds (distance) C4'-P energy: -136.370 bonds (distance) P-C4' energy: -116.728 flat angles C4'-P-C4' energy: -152.362 flat angles P-C4'-P energy: -99.692 tors. eta vs tors. theta energy: -195.696 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2409.964100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.964100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.953590 (E_RNA) where: Base-Base interactions energy: -1730.799 where: short stacking energy: -714.443 Base-Backbone interact. energy: 5.192 local terms energy: -686.346574 where: bonds (distance) C4'-P energy: -134.059 bonds (distance) P-C4' energy: -110.528 flat angles C4'-P-C4' energy: -143.183 flat angles P-C4'-P energy: -91.601 tors. eta vs tors. theta energy: -206.975 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: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2339.733507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.733507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.495554 (E_RNA) where: Base-Base interactions energy: -1701.063 where: short stacking energy: -703.637 Base-Backbone interact. energy: -0.261 local terms energy: -642.172184 where: bonds (distance) C4'-P energy: -102.677 bonds (distance) P-C4' energy: -109.943 flat angles C4'-P-C4' energy: -142.901 flat angles P-C4'-P energy: -86.574 tors. eta vs tors. theta energy: -200.076 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: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2250.997930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.997930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.844870 (E_RNA) where: Base-Base interactions energy: -1634.857 where: short stacking energy: -682.331 Base-Backbone interact. energy: 0.834 local terms energy: -618.821393 where: bonds (distance) C4'-P energy: -96.860 bonds (distance) P-C4' energy: -97.547 flat angles C4'-P-C4' energy: -147.533 flat angles P-C4'-P energy: -79.040 tors. eta vs tors. theta energy: -197.842 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -2228.734396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.734396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.847464 (E_RNA) where: Base-Base interactions energy: -1606.470 where: short stacking energy: -633.474 Base-Backbone interact. energy: -5.100 local terms energy: -624.277303 where: bonds (distance) C4'-P energy: -103.695 bonds (distance) P-C4' energy: -109.922 flat angles C4'-P-C4' energy: -145.460 flat angles P-C4'-P energy: -85.434 tors. eta vs tors. theta energy: -179.766 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -2180.432993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.432993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.179622 (E_RNA) where: Base-Base interactions energy: -1590.185 where: short stacking energy: -629.773 Base-Backbone interact. energy: -4.066 local terms energy: -589.929128 where: bonds (distance) C4'-P energy: -84.653 bonds (distance) P-C4' energy: -113.854 flat angles C4'-P-C4' energy: -126.340 flat angles P-C4'-P energy: -85.234 tors. eta vs tors. theta energy: -179.848 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: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -2087.688578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.688578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.965703 (E_RNA) where: Base-Base interactions energy: -1543.105 where: short stacking energy: -614.184 Base-Backbone interact. energy: 1.682 local terms energy: -551.543032 where: bonds (distance) C4'-P energy: -86.031 bonds (distance) P-C4' energy: -93.184 flat angles C4'-P-C4' energy: -121.087 flat angles P-C4'-P energy: -73.827 tors. eta vs tors. theta energy: -177.414 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -2003.926221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.926221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.551678 (E_RNA) where: Base-Base interactions energy: -1460.476 where: short stacking energy: -600.692 Base-Backbone interact. energy: 0.484 local terms energy: -548.559453 where: bonds (distance) C4'-P energy: -100.746 bonds (distance) P-C4' energy: -95.881 flat angles C4'-P-C4' energy: -98.397 flat angles P-C4'-P energy: -78.516 tors. eta vs tors. theta energy: -175.020 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2583.399982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.399982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.771497 (E_RNA) where: Base-Base interactions energy: -1845.105 where: short stacking energy: -754.090 Base-Backbone interact. energy: -3.949 local terms energy: -739.717852 where: bonds (distance) C4'-P energy: -139.375 bonds (distance) P-C4' energy: -127.355 flat angles C4'-P-C4' energy: -148.647 flat angles P-C4'-P energy: -105.939 tors. eta vs tors. theta energy: -218.402 Dist. restrs. and SS energy: 5.372 (S_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: 109 Temperature: 0.950000 Total energy: -2553.502462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.502462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.859888 (E_RNA) where: Base-Base interactions energy: -1821.582 where: short stacking energy: -748.490 Base-Backbone interact. energy: -4.178 local terms energy: -730.100268 where: bonds (distance) C4'-P energy: -126.997 bonds (distance) P-C4' energy: -130.567 flat angles C4'-P-C4' energy: -150.718 flat angles P-C4'-P energy: -109.732 tors. eta vs tors. theta energy: -212.086 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2415.753685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.753685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.043044 (E_RNA) where: Base-Base interactions energy: -1726.283 where: short stacking energy: -702.628 Base-Backbone interact. energy: -2.935 local terms energy: -688.824704 where: bonds (distance) C4'-P energy: -133.079 bonds (distance) P-C4' energy: -111.168 flat angles C4'-P-C4' energy: -147.539 flat angles P-C4'-P energy: -99.099 tors. eta vs tors. theta energy: -197.940 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2398.921990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.921990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.395984 (E_RNA) where: Base-Base interactions energy: -1706.521 where: short stacking energy: -713.611 Base-Backbone interact. energy: -1.577 local terms energy: -693.297812 where: bonds (distance) C4'-P energy: -124.289 bonds (distance) P-C4' energy: -113.479 flat angles C4'-P-C4' energy: -147.788 flat angles P-C4'-P energy: -99.947 tors. eta vs tors. theta energy: -207.795 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: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2377.377785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.377785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.187451 (E_RNA) where: Base-Base interactions energy: -1696.981 where: short stacking energy: -707.227 Base-Backbone interact. energy: -4.923 local terms energy: -679.283951 where: bonds (distance) C4'-P energy: -100.748 bonds (distance) P-C4' energy: -127.964 flat angles C4'-P-C4' energy: -148.869 flat angles P-C4'-P energy: -88.789 tors. eta vs tors. theta energy: -212.913 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: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2254.046981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.046981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.960318 (E_RNA) where: Base-Base interactions energy: -1639.758 where: short stacking energy: -642.381 Base-Backbone interact. energy: 4.001 local terms energy: -623.203648 where: bonds (distance) C4'-P energy: -114.448 bonds (distance) P-C4' energy: -121.006 flat angles C4'-P-C4' energy: -110.575 flat angles P-C4'-P energy: -89.387 tors. eta vs tors. theta energy: -187.788 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2248.938666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.938666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.144230 (E_RNA) where: Base-Base interactions energy: -1618.208 where: short stacking energy: -646.371 Base-Backbone interact. energy: -3.672 local terms energy: -632.264043 where: bonds (distance) C4'-P energy: -107.540 bonds (distance) P-C4' energy: -119.901 flat angles C4'-P-C4' energy: -127.556 flat angles P-C4'-P energy: -86.810 tors. eta vs tors. theta energy: -190.456 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -2193.347656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.347656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.886382 (E_RNA) where: Base-Base interactions energy: -1562.166 where: short stacking energy: -645.250 Base-Backbone interact. energy: -2.271 local terms energy: -635.448718 where: bonds (distance) C4'-P energy: -114.818 bonds (distance) P-C4' energy: -105.171 flat angles C4'-P-C4' energy: -132.620 flat angles P-C4'-P energy: -85.462 tors. eta vs tors. theta energy: -197.377 Dist. restrs. and SS energy: 6.539 (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: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -2152.759853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.759853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.057320 (E_RNA) where: Base-Base interactions energy: -1560.532 where: short stacking energy: -651.369 Base-Backbone interact. energy: -3.166 local terms energy: -593.359933 where: bonds (distance) C4'-P energy: -83.724 bonds (distance) P-C4' energy: -102.169 flat angles C4'-P-C4' energy: -124.874 flat angles P-C4'-P energy: -87.153 tors. eta vs tors. theta energy: -195.440 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: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1976.675546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.675546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.202066 (E_RNA) where: Base-Base interactions energy: -1472.779 where: short stacking energy: -574.348 Base-Backbone interact. energy: -1.259 local terms energy: -509.164609 where: bonds (distance) C4'-P energy: -73.153 bonds (distance) P-C4' energy: -85.677 flat angles C4'-P-C4' energy: -113.795 flat angles P-C4'-P energy: -63.904 tors. eta vs tors. theta energy: -172.635 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: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2559.121851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.121851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.893673 (E_RNA) where: Base-Base interactions energy: -1821.890 where: short stacking energy: -759.277 Base-Backbone interact. energy: -2.533 local terms energy: -742.470900 where: bonds (distance) C4'-P energy: -119.038 bonds (distance) P-C4' energy: -140.840 flat angles C4'-P-C4' energy: -156.804 flat angles P-C4'-P energy: -98.754 tors. eta vs tors. theta energy: -227.036 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2525.681435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.681435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.093028 (E_RNA) where: Base-Base interactions energy: -1808.628 where: short stacking energy: -746.941 Base-Backbone interact. energy: -2.629 local terms energy: -715.836341 where: bonds (distance) C4'-P energy: -128.046 bonds (distance) P-C4' energy: -115.767 flat angles C4'-P-C4' energy: -156.293 flat angles P-C4'-P energy: -104.791 tors. eta vs tors. theta energy: -210.939 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2414.763132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.763132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.121178 (E_RNA) where: Base-Base interactions energy: -1705.642 where: short stacking energy: -706.879 Base-Backbone interact. energy: -0.953 local terms energy: -711.526393 where: bonds (distance) C4'-P energy: -128.123 bonds (distance) P-C4' energy: -136.055 flat angles C4'-P-C4' energy: -142.836 flat angles P-C4'-P energy: -104.546 tors. eta vs tors. theta energy: -199.967 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2372.252940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.252940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.518210 (E_RNA) where: Base-Base interactions energy: -1714.412 where: short stacking energy: -715.374 Base-Backbone interact. energy: 0.107 local terms energy: -661.213017 where: bonds (distance) C4'-P energy: -120.206 bonds (distance) P-C4' energy: -124.256 flat angles C4'-P-C4' energy: -134.001 flat angles P-C4'-P energy: -83.666 tors. eta vs tors. theta energy: -199.084 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: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2352.343556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.343556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.444571 (E_RNA) where: Base-Base interactions energy: -1695.699 where: short stacking energy: -692.406 Base-Backbone interact. energy: -2.039 local terms energy: -660.706820 where: bonds (distance) C4'-P energy: -119.068 bonds (distance) P-C4' energy: -116.659 flat angles C4'-P-C4' energy: -135.472 flat angles P-C4'-P energy: -85.076 tors. eta vs tors. theta energy: -204.433 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2269.278484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.278484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.049575 (E_RNA) where: Base-Base interactions energy: -1638.958 where: short stacking energy: -669.840 Base-Backbone interact. energy: 0.470 local terms energy: -634.561372 where: bonds (distance) C4'-P energy: -118.582 bonds (distance) P-C4' energy: -102.603 flat angles C4'-P-C4' energy: -136.306 flat angles P-C4'-P energy: -81.104 tors. eta vs tors. theta energy: -195.967 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: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -2210.537130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.537130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.981889 (E_RNA) where: Base-Base interactions energy: -1601.476 where: short stacking energy: -646.092 Base-Backbone interact. energy: -2.164 local terms energy: -609.341907 where: bonds (distance) C4'-P energy: -99.683 bonds (distance) P-C4' energy: -104.023 flat angles C4'-P-C4' energy: -133.041 flat angles P-C4'-P energy: -93.831 tors. eta vs tors. theta energy: -178.764 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: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -2198.180010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.180010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.739838 (E_RNA) where: Base-Base interactions energy: -1594.708 where: short stacking energy: -661.821 Base-Backbone interact. energy: 0.046 local terms energy: -612.078350 where: bonds (distance) C4'-P energy: -116.797 bonds (distance) P-C4' energy: -104.338 flat angles C4'-P-C4' energy: -118.703 flat angles P-C4'-P energy: -88.762 tors. eta vs tors. theta energy: -183.478 Dist. restrs. and SS energy: 8.560 (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: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -2191.326949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.326949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.864558 (E_RNA) where: Base-Base interactions energy: -1595.784 where: short stacking energy: -653.108 Base-Backbone interact. energy: -2.651 local terms energy: -597.429431 where: bonds (distance) C4'-P energy: -90.099 bonds (distance) P-C4' energy: -109.452 flat angles C4'-P-C4' energy: -120.809 flat angles P-C4'-P energy: -84.273 tors. eta vs tors. theta energy: -192.797 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1973.692322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.692322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.249754 (E_RNA) where: Base-Base interactions energy: -1431.218 where: short stacking energy: -591.371 Base-Backbone interact. energy: -0.462 local terms energy: -548.569286 where: bonds (distance) C4'-P energy: -104.334 bonds (distance) P-C4' energy: -97.396 flat angles C4'-P-C4' energy: -115.224 flat angles P-C4'-P energy: -58.609 tors. eta vs tors. theta energy: -173.007 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2581.574810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.574810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.200402 (E_RNA) where: Base-Base interactions energy: -1852.467 where: short stacking energy: -766.881 Base-Backbone interact. energy: -0.818 local terms energy: -736.915112 where: bonds (distance) C4'-P energy: -130.687 bonds (distance) P-C4' energy: -117.780 flat angles C4'-P-C4' energy: -161.978 flat angles P-C4'-P energy: -93.961 tors. eta vs tors. theta energy: -232.510 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2532.060512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.060512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.706269 (E_RNA) where: Base-Base interactions energy: -1794.674 where: short stacking energy: -726.510 Base-Backbone interact. energy: -0.269 local terms energy: -738.763441 where: bonds (distance) C4'-P energy: -123.686 bonds (distance) P-C4' energy: -129.696 flat angles C4'-P-C4' energy: -148.317 flat angles P-C4'-P energy: -110.594 tors. eta vs tors. theta energy: -226.471 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: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2433.006204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.006204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.878844 (E_RNA) where: Base-Base interactions energy: -1723.458 where: short stacking energy: -721.518 Base-Backbone interact. energy: -2.559 local terms energy: -709.862066 where: bonds (distance) C4'-P energy: -123.601 bonds (distance) P-C4' energy: -131.040 flat angles C4'-P-C4' energy: -150.644 flat angles P-C4'-P energy: -98.194 tors. eta vs tors. theta energy: -206.384 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: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2429.828385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.828385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.198558 (E_RNA) where: Base-Base interactions energy: -1739.593 where: short stacking energy: -717.992 Base-Backbone interact. energy: -3.603 local terms energy: -689.002499 where: bonds (distance) C4'-P energy: -129.662 bonds (distance) P-C4' energy: -114.229 flat angles C4'-P-C4' energy: -141.931 flat angles P-C4'-P energy: -92.796 tors. eta vs tors. theta energy: -210.385 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2348.015711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.015711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.222155 (E_RNA) where: Base-Base interactions energy: -1678.462 where: short stacking energy: -709.297 Base-Backbone interact. energy: -2.584 local terms energy: -670.176564 where: bonds (distance) C4'-P energy: -112.141 bonds (distance) P-C4' energy: -108.958 flat angles C4'-P-C4' energy: -141.799 flat angles P-C4'-P energy: -101.924 tors. eta vs tors. theta energy: -205.356 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: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2262.603234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.603234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.952914 (E_RNA) where: Base-Base interactions energy: -1648.368 where: short stacking energy: -667.821 Base-Backbone interact. energy: 4.511 local terms energy: -625.095309 where: bonds (distance) C4'-P energy: -104.625 bonds (distance) P-C4' energy: -104.526 flat angles C4'-P-C4' energy: -127.596 flat angles P-C4'-P energy: -87.777 tors. eta vs tors. theta energy: -200.570 Dist. restrs. and SS energy: 6.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2235.847617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.847617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.416779 (E_RNA) where: Base-Base interactions energy: -1611.768 where: short stacking energy: -677.345 Base-Backbone interact. energy: -1.249 local terms energy: -626.399349 where: bonds (distance) C4'-P energy: -109.263 bonds (distance) P-C4' energy: -107.436 flat angles C4'-P-C4' energy: -133.618 flat angles P-C4'-P energy: -79.416 tors. eta vs tors. theta energy: -196.667 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: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -2205.058035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.058035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.489332 (E_RNA) where: Base-Base interactions energy: -1588.387 where: short stacking energy: -647.554 Base-Backbone interact. energy: -1.808 local terms energy: -621.294182 where: bonds (distance) C4'-P energy: -105.708 bonds (distance) P-C4' energy: -103.017 flat angles C4'-P-C4' energy: -115.242 flat angles P-C4'-P energy: -93.419 tors. eta vs tors. theta energy: -203.908 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: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -2148.539248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.539248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.448064 (E_RNA) where: Base-Base interactions energy: -1571.060 where: short stacking energy: -654.085 Base-Backbone interact. energy: -2.722 local terms energy: -580.665792 where: bonds (distance) C4'-P energy: -104.790 bonds (distance) P-C4' energy: -102.258 flat angles C4'-P-C4' energy: -131.962 flat angles P-C4'-P energy: -57.695 tors. eta vs tors. theta energy: -183.962 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: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -2000.893151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.893151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.322072 (E_RNA) where: Base-Base interactions energy: -1433.825 where: short stacking energy: -596.489 Base-Backbone interact. energy: 1.494 local terms energy: -574.991168 where: bonds (distance) C4'-P energy: -100.419 bonds (distance) P-C4' energy: -106.459 flat angles C4'-P-C4' energy: -116.246 flat angles P-C4'-P energy: -86.309 tors. eta vs tors. theta energy: -165.559 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: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2581.596749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.596749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.785828 (E_RNA) where: Base-Base interactions energy: -1844.132 where: short stacking energy: -751.512 Base-Backbone interact. energy: -2.021 local terms energy: -742.632684 where: bonds (distance) C4'-P energy: -124.042 bonds (distance) P-C4' energy: -136.039 flat angles C4'-P-C4' energy: -159.087 flat angles P-C4'-P energy: -100.801 tors. eta vs tors. theta energy: -222.665 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2514.534687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.534687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.397083 (E_RNA) where: Base-Base interactions energy: -1788.025 where: short stacking energy: -709.516 Base-Backbone interact. energy: -3.034 local terms energy: -727.338463 where: bonds (distance) C4'-P energy: -130.886 bonds (distance) P-C4' energy: -121.243 flat angles C4'-P-C4' energy: -157.582 flat angles P-C4'-P energy: -107.047 tors. eta vs tors. theta energy: -210.580 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: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2497.807918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.807918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.239034 (E_RNA) where: Base-Base interactions energy: -1796.989 where: short stacking energy: -740.925 Base-Backbone interact. energy: 1.982 local terms energy: -706.232415 where: bonds (distance) C4'-P energy: -122.427 bonds (distance) P-C4' energy: -125.689 flat angles C4'-P-C4' energy: -149.049 flat angles P-C4'-P energy: -98.106 tors. eta vs tors. theta energy: -210.962 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2399.509024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.509024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.451793 (E_RNA) where: Base-Base interactions energy: -1711.405 where: short stacking energy: -700.892 Base-Backbone interact. energy: -3.096 local terms energy: -687.950819 where: bonds (distance) C4'-P energy: -117.754 bonds (distance) P-C4' energy: -123.203 flat angles C4'-P-C4' energy: -139.716 flat angles P-C4'-P energy: -103.294 tors. eta vs tors. theta energy: -203.984 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: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2331.419215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.419215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.362651 (E_RNA) where: Base-Base interactions energy: -1663.364 where: short stacking energy: -671.676 Base-Backbone interact. energy: -2.912 local terms energy: -669.087261 where: bonds (distance) C4'-P energy: -119.404 bonds (distance) P-C4' energy: -105.517 flat angles C4'-P-C4' energy: -143.104 flat angles P-C4'-P energy: -99.140 tors. eta vs tors. theta energy: -201.923 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2271.936369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.936369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.095320 (E_RNA) where: Base-Base interactions energy: -1635.118 where: short stacking energy: -671.030 Base-Backbone interact. energy: -2.094 local terms energy: -638.883966 where: bonds (distance) C4'-P energy: -122.835 bonds (distance) P-C4' energy: -119.946 flat angles C4'-P-C4' energy: -129.897 flat angles P-C4'-P energy: -82.969 tors. eta vs tors. theta energy: -183.236 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2213.828629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.828629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.709552 (E_RNA) where: Base-Base interactions energy: -1578.517 where: short stacking energy: -646.255 Base-Backbone interact. energy: 0.426 local terms energy: -640.619047 where: bonds (distance) C4'-P energy: -112.293 bonds (distance) P-C4' energy: -111.631 flat angles C4'-P-C4' energy: -143.283 flat angles P-C4'-P energy: -87.356 tors. eta vs tors. theta energy: -186.056 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -2184.580108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.580108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.882294 (E_RNA) where: Base-Base interactions energy: -1580.988 where: short stacking energy: -638.258 Base-Backbone interact. energy: -0.520 local terms energy: -607.374087 where: bonds (distance) C4'-P energy: -114.214 bonds (distance) P-C4' energy: -91.855 flat angles C4'-P-C4' energy: -129.291 flat angles P-C4'-P energy: -81.260 tors. eta vs tors. theta energy: -190.754 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -2122.211890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.211890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.836691 (E_RNA) where: Base-Base interactions energy: -1541.922 where: short stacking energy: -655.023 Base-Backbone interact. energy: 0.660 local terms energy: -587.574555 where: bonds (distance) C4'-P energy: -99.401 bonds (distance) P-C4' energy: -101.847 flat angles C4'-P-C4' energy: -120.351 flat angles P-C4'-P energy: -79.872 tors. eta vs tors. theta energy: -186.104 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1992.234415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.234415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.309638 (E_RNA) where: Base-Base interactions energy: -1440.987 where: short stacking energy: -594.190 Base-Backbone interact. energy: 0.010 local terms energy: -554.332986 where: bonds (distance) C4'-P energy: -105.968 bonds (distance) P-C4' energy: -82.489 flat angles C4'-P-C4' energy: -117.318 flat angles P-C4'-P energy: -76.232 tors. eta vs tors. theta energy: -172.325 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2581.720535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.720535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.052473 (E_RNA) where: Base-Base interactions energy: -1833.472 where: short stacking energy: -741.774 Base-Backbone interact. energy: -2.340 local terms energy: -752.240933 where: bonds (distance) C4'-P energy: -129.800 bonds (distance) P-C4' energy: -131.702 flat angles C4'-P-C4' energy: -153.301 flat angles P-C4'-P energy: -112.489 tors. eta vs tors. theta energy: -224.948 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2523.808111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.808111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.996324 (E_RNA) where: Base-Base interactions energy: -1812.871 where: short stacking energy: -746.772 Base-Backbone interact. energy: -0.657 local terms energy: -713.468769 where: bonds (distance) C4'-P energy: -130.260 bonds (distance) P-C4' energy: -134.016 flat angles C4'-P-C4' energy: -138.273 flat angles P-C4'-P energy: -100.272 tors. eta vs tors. theta energy: -210.648 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2472.219384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.219384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.751183 (E_RNA) where: Base-Base interactions energy: -1762.695 where: short stacking energy: -748.345 Base-Backbone interact. energy: -1.069 local terms energy: -711.987130 where: bonds (distance) C4'-P energy: -121.497 bonds (distance) P-C4' energy: -133.812 flat angles C4'-P-C4' energy: -140.841 flat angles P-C4'-P energy: -97.381 tors. eta vs tors. theta energy: -218.456 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2363.501609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.501609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.108944 (E_RNA) where: Base-Base interactions energy: -1710.828 where: short stacking energy: -696.597 Base-Backbone interact. energy: -2.131 local terms energy: -653.149059 where: bonds (distance) C4'-P energy: -108.185 bonds (distance) P-C4' energy: -107.817 flat angles C4'-P-C4' energy: -153.257 flat angles P-C4'-P energy: -88.451 tors. eta vs tors. theta energy: -195.439 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2363.124742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.124742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.139384 (E_RNA) where: Base-Base interactions energy: -1688.209 where: short stacking energy: -695.142 Base-Backbone interact. energy: 1.121 local terms energy: -680.051836 where: bonds (distance) C4'-P energy: -105.971 bonds (distance) P-C4' energy: -117.768 flat angles C4'-P-C4' energy: -147.908 flat angles P-C4'-P energy: -99.480 tors. eta vs tors. theta energy: -208.925 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2284.298768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.298768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.397380 (E_RNA) where: Base-Base interactions energy: -1620.510 where: short stacking energy: -690.087 Base-Backbone interact. energy: -2.581 local terms energy: -666.306226 where: bonds (distance) C4'-P energy: -121.572 bonds (distance) P-C4' energy: -104.340 flat angles C4'-P-C4' energy: -135.673 flat angles P-C4'-P energy: -104.775 tors. eta vs tors. theta energy: -199.946 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2220.114988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.114988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.274216 (E_RNA) where: Base-Base interactions energy: -1596.960 where: short stacking energy: -673.654 Base-Backbone interact. energy: 0.671 local terms energy: -627.985587 where: bonds (distance) C4'-P energy: -98.152 bonds (distance) P-C4' energy: -99.904 flat angles C4'-P-C4' energy: -133.656 flat angles P-C4'-P energy: -101.942 tors. eta vs tors. theta energy: -194.331 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: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -2177.609698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.609698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.240281 (E_RNA) where: Base-Base interactions energy: -1567.961 where: short stacking energy: -654.292 Base-Backbone interact. energy: 1.763 local terms energy: -620.042764 where: bonds (distance) C4'-P energy: -94.812 bonds (distance) P-C4' energy: -117.703 flat angles C4'-P-C4' energy: -132.500 flat angles P-C4'-P energy: -90.510 tors. eta vs tors. theta energy: -184.516 Dist. restrs. and SS energy: 8.631 (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: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -2117.897748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.897748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.932510 (E_RNA) where: Base-Base interactions energy: -1534.130 where: short stacking energy: -612.696 Base-Backbone interact. energy: -1.790 local terms energy: -591.012089 where: bonds (distance) C4'-P energy: -110.045 bonds (distance) P-C4' energy: -97.291 flat angles C4'-P-C4' energy: -117.062 flat angles P-C4'-P energy: -81.840 tors. eta vs tors. theta energy: -184.774 Dist. restrs. and SS energy: 9.035 (S_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: 113 Temperature: 1.350000 Total energy: -2081.825062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.825062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.533078 (E_RNA) where: Base-Base interactions energy: -1498.451 where: short stacking energy: -626.344 Base-Backbone interact. energy: -0.141 local terms energy: -586.940732 where: bonds (distance) C4'-P energy: -110.016 bonds (distance) P-C4' energy: -103.576 flat angles C4'-P-C4' energy: -127.969 flat angles P-C4'-P energy: -71.297 tors. eta vs tors. theta energy: -174.082 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2555.623273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.623273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.101808 (E_RNA) where: Base-Base interactions energy: -1839.607 where: short stacking energy: -740.741 Base-Backbone interact. energy: -3.122 local terms energy: -716.373234 where: bonds (distance) C4'-P energy: -123.016 bonds (distance) P-C4' energy: -133.063 flat angles C4'-P-C4' energy: -150.835 flat angles P-C4'-P energy: -96.769 tors. eta vs tors. theta energy: -212.690 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: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2523.591474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.591474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.545791 (E_RNA) where: Base-Base interactions energy: -1820.983 where: short stacking energy: -725.122 Base-Backbone interact. energy: -0.686 local terms energy: -707.876510 where: bonds (distance) C4'-P energy: -125.182 bonds (distance) P-C4' energy: -125.520 flat angles C4'-P-C4' energy: -145.171 flat angles P-C4'-P energy: -93.880 tors. eta vs tors. theta energy: -218.124 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2454.450708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.450708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.107153 (E_RNA) where: Base-Base interactions energy: -1742.296 where: short stacking energy: -725.345 Base-Backbone interact. energy: 0.470 local terms energy: -715.281769 where: bonds (distance) C4'-P energy: -118.999 bonds (distance) P-C4' energy: -125.894 flat angles C4'-P-C4' energy: -154.530 flat angles P-C4'-P energy: -102.176 tors. eta vs tors. theta energy: -213.683 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2436.330157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.330157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.388029 (E_RNA) where: Base-Base interactions energy: -1733.379 where: short stacking energy: -722.088 Base-Backbone interact. energy: -1.886 local terms energy: -703.122379 where: bonds (distance) C4'-P energy: -121.525 bonds (distance) P-C4' energy: -129.016 flat angles C4'-P-C4' energy: -141.073 flat angles P-C4'-P energy: -101.310 tors. eta vs tors. theta energy: -210.199 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2358.988615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.988615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.795822 (E_RNA) where: Base-Base interactions energy: -1671.671 where: short stacking energy: -688.520 Base-Backbone interact. energy: -5.315 local terms energy: -685.809613 where: bonds (distance) C4'-P energy: -115.506 bonds (distance) P-C4' energy: -129.824 flat angles C4'-P-C4' energy: -144.686 flat angles P-C4'-P energy: -94.393 tors. eta vs tors. theta energy: -201.399 Dist. restrs. and SS energy: 3.807 (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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2276.318101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.318101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.786830 (E_RNA) where: Base-Base interactions energy: -1655.196 where: short stacking energy: -696.231 Base-Backbone interact. energy: -1.724 local terms energy: -622.867247 where: bonds (distance) C4'-P energy: -95.222 bonds (distance) P-C4' energy: -98.348 flat angles C4'-P-C4' energy: -135.875 flat angles P-C4'-P energy: -89.597 tors. eta vs tors. theta energy: -203.825 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2200.588192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.588192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.431857 (E_RNA) where: Base-Base interactions energy: -1594.620 where: short stacking energy: -641.999 Base-Backbone interact. energy: -0.331 local terms energy: -607.480931 where: bonds (distance) C4'-P energy: -109.754 bonds (distance) P-C4' energy: -109.381 flat angles C4'-P-C4' energy: -125.587 flat angles P-C4'-P energy: -82.765 tors. eta vs tors. theta energy: -179.995 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -2147.411805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.411805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.767254 (E_RNA) where: Base-Base interactions energy: -1564.035 where: short stacking energy: -649.587 Base-Backbone interact. energy: 5.663 local terms energy: -594.395274 where: bonds (distance) C4'-P energy: -85.906 bonds (distance) P-C4' energy: -95.629 flat angles C4'-P-C4' energy: -130.001 flat angles P-C4'-P energy: -90.127 tors. eta vs tors. theta energy: -192.733 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -2150.674510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.674510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.110617 (E_RNA) where: Base-Base interactions energy: -1561.576 where: short stacking energy: -629.704 Base-Backbone interact. energy: 0.302 local terms energy: -593.836663 where: bonds (distance) C4'-P energy: -104.137 bonds (distance) P-C4' energy: -102.415 flat angles C4'-P-C4' energy: -122.161 flat angles P-C4'-P energy: -80.580 tors. eta vs tors. theta energy: -184.544 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: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -2011.111319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.111319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.184723 (E_RNA) where: Base-Base interactions energy: -1454.217 where: short stacking energy: -587.908 Base-Backbone interact. energy: -3.183 local terms energy: -559.784663 where: bonds (distance) C4'-P energy: -89.351 bonds (distance) P-C4' energy: -95.822 flat angles C4'-P-C4' energy: -126.913 flat angles P-C4'-P energy: -71.963 tors. eta vs tors. theta energy: -175.735 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: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2562.325489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.325489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.640991 (E_RNA) where: Base-Base interactions energy: -1845.947 where: short stacking energy: -749.240 Base-Backbone interact. energy: -3.261 local terms energy: -716.433065 where: bonds (distance) C4'-P energy: -128.811 bonds (distance) P-C4' energy: -128.522 flat angles C4'-P-C4' energy: -143.656 flat angles P-C4'-P energy: -100.762 tors. eta vs tors. theta energy: -214.682 Dist. restrs. and SS energy: 3.316 (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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2531.291848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.291848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.802086 (E_RNA) where: Base-Base interactions energy: -1842.250 where: short stacking energy: -758.176 Base-Backbone interact. energy: 0.466 local terms energy: -697.017842 where: bonds (distance) C4'-P energy: -112.901 bonds (distance) P-C4' energy: -110.653 flat angles C4'-P-C4' energy: -152.907 flat angles P-C4'-P energy: -99.434 tors. eta vs tors. theta energy: -221.123 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2464.665403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.665403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.615998 (E_RNA) where: Base-Base interactions energy: -1734.228 where: short stacking energy: -724.704 Base-Backbone interact. energy: -2.132 local terms energy: -731.255527 where: bonds (distance) C4'-P energy: -130.953 bonds (distance) P-C4' energy: -128.643 flat angles C4'-P-C4' energy: -148.771 flat angles P-C4'-P energy: -105.451 tors. eta vs tors. theta energy: -217.437 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2384.415629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.415629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.974358 (E_RNA) where: Base-Base interactions energy: -1731.016 where: short stacking energy: -694.819 Base-Backbone interact. energy: 4.432 local terms energy: -661.390531 where: bonds (distance) C4'-P energy: -110.822 bonds (distance) P-C4' energy: -111.937 flat angles C4'-P-C4' energy: -146.059 flat angles P-C4'-P energy: -91.923 tors. eta vs tors. theta energy: -200.649 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2365.643436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.643436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.004568 (E_RNA) where: Base-Base interactions energy: -1688.287 where: short stacking energy: -688.527 Base-Backbone interact. energy: -3.536 local terms energy: -679.181881 where: bonds (distance) C4'-P energy: -116.241 bonds (distance) P-C4' energy: -123.952 flat angles C4'-P-C4' energy: -143.983 flat angles P-C4'-P energy: -93.524 tors. eta vs tors. theta energy: -201.481 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2264.756933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.756933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.778175 (E_RNA) where: Base-Base interactions energy: -1640.530 where: short stacking energy: -670.744 Base-Backbone interact. energy: 1.968 local terms energy: -630.216231 where: bonds (distance) C4'-P energy: -113.333 bonds (distance) P-C4' energy: -98.208 flat angles C4'-P-C4' energy: -133.186 flat angles P-C4'-P energy: -91.057 tors. eta vs tors. theta energy: -194.432 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: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2196.967121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.967121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.680619 (E_RNA) where: Base-Base interactions energy: -1558.604 where: short stacking energy: -640.089 Base-Backbone interact. energy: -0.185 local terms energy: -640.891035 where: bonds (distance) C4'-P energy: -117.024 bonds (distance) P-C4' energy: -112.406 flat angles C4'-P-C4' energy: -136.328 flat angles P-C4'-P energy: -80.572 tors. eta vs tors. theta energy: -194.561 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: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -2196.174715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.174715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.164197 (E_RNA) where: Base-Base interactions energy: -1556.368 where: short stacking energy: -641.268 Base-Backbone interact. energy: -0.727 local terms energy: -642.069117 where: bonds (distance) C4'-P energy: -125.571 bonds (distance) P-C4' energy: -101.347 flat angles C4'-P-C4' energy: -136.874 flat angles P-C4'-P energy: -82.242 tors. eta vs tors. theta energy: -196.035 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: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -2160.832746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.832746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.161236 (E_RNA) where: Base-Base interactions energy: -1566.910 where: short stacking energy: -638.821 Base-Backbone interact. energy: -1.610 local terms energy: -596.641076 where: bonds (distance) C4'-P energy: -94.354 bonds (distance) P-C4' energy: -112.435 flat angles C4'-P-C4' energy: -117.021 flat angles P-C4'-P energy: -80.634 tors. eta vs tors. theta energy: -192.197 Dist. restrs. and SS energy: 4.328 (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: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -2049.443299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.443299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.056013 (E_RNA) where: Base-Base interactions energy: -1458.871 where: short stacking energy: -600.261 Base-Backbone interact. energy: -2.697 local terms energy: -594.487787 where: bonds (distance) C4'-P energy: -99.623 bonds (distance) P-C4' energy: -110.485 flat angles C4'-P-C4' energy: -125.514 flat angles P-C4'-P energy: -82.250 tors. eta vs tors. theta energy: -176.617 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2570.612935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.612935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.098718 (E_RNA) where: Base-Base interactions energy: -1821.717 where: short stacking energy: -734.422 Base-Backbone interact. energy: -2.865 local terms energy: -747.516400 where: bonds (distance) C4'-P energy: -144.639 bonds (distance) P-C4' energy: -125.039 flat angles C4'-P-C4' energy: -148.774 flat angles P-C4'-P energy: -105.538 tors. eta vs tors. theta energy: -223.526 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2532.215673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.215673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.773239 (E_RNA) where: Base-Base interactions energy: -1822.784 where: short stacking energy: -754.821 Base-Backbone interact. energy: -1.483 local terms energy: -714.506970 where: bonds (distance) C4'-P energy: -121.645 bonds (distance) P-C4' energy: -121.511 flat angles C4'-P-C4' energy: -144.159 flat angles P-C4'-P energy: -111.882 tors. eta vs tors. theta energy: -215.309 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2471.084418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.084418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.377130 (E_RNA) where: Base-Base interactions energy: -1752.630 where: short stacking energy: -736.328 Base-Backbone interact. energy: -2.386 local terms energy: -717.360936 where: bonds (distance) C4'-P energy: -127.359 bonds (distance) P-C4' energy: -128.296 flat angles C4'-P-C4' energy: -162.121 flat angles P-C4'-P energy: -90.712 tors. eta vs tors. theta energy: -208.872 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2392.874757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.874757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.329266 (E_RNA) where: Base-Base interactions energy: -1728.189 where: short stacking energy: -704.662 Base-Backbone interact. energy: -1.624 local terms energy: -664.516104 where: bonds (distance) C4'-P energy: -109.980 bonds (distance) P-C4' energy: -127.381 flat angles C4'-P-C4' energy: -147.921 flat angles P-C4'-P energy: -90.351 tors. eta vs tors. theta energy: -188.883 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2365.364960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.364960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.507551 (E_RNA) where: Base-Base interactions energy: -1699.698 where: short stacking energy: -692.468 Base-Backbone interact. energy: -2.999 local terms energy: -664.810475 where: bonds (distance) C4'-P energy: -112.748 bonds (distance) P-C4' energy: -106.005 flat angles C4'-P-C4' energy: -140.987 flat angles P-C4'-P energy: -100.381 tors. eta vs tors. theta energy: -204.690 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2264.607398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.607398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.984331 (E_RNA) where: Base-Base interactions energy: -1639.968 where: short stacking energy: -671.457 Base-Backbone interact. energy: 0.806 local terms energy: -630.821810 where: bonds (distance) C4'-P energy: -103.058 bonds (distance) P-C4' energy: -119.762 flat angles C4'-P-C4' energy: -129.919 flat angles P-C4'-P energy: -86.198 tors. eta vs tors. theta energy: -191.885 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2232.077824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.077824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.468236 (E_RNA) where: Base-Base interactions energy: -1604.384 where: short stacking energy: -668.012 Base-Backbone interact. energy: -0.955 local terms energy: -633.129676 where: bonds (distance) C4'-P energy: -110.806 bonds (distance) P-C4' energy: -124.205 flat angles C4'-P-C4' energy: -123.757 flat angles P-C4'-P energy: -82.388 tors. eta vs tors. theta energy: -191.973 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -2138.920764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.920764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.749960 (E_RNA) where: Base-Base interactions energy: -1540.809 where: short stacking energy: -628.576 Base-Backbone interact. energy: -3.814 local terms energy: -603.127373 where: bonds (distance) C4'-P energy: -111.751 bonds (distance) P-C4' energy: -104.342 flat angles C4'-P-C4' energy: -132.306 flat angles P-C4'-P energy: -76.836 tors. eta vs tors. theta energy: -177.892 Dist. restrs. and SS energy: 8.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -2098.220953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.220953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.859098 (E_RNA) where: Base-Base interactions energy: -1524.795 where: short stacking energy: -587.509 Base-Backbone interact. energy: -0.378 local terms energy: -576.685914 where: bonds (distance) C4'-P energy: -92.338 bonds (distance) P-C4' energy: -88.704 flat angles C4'-P-C4' energy: -114.846 flat angles P-C4'-P energy: -96.374 tors. eta vs tors. theta energy: -184.424 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -2016.427413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.427413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.248952 (E_RNA) where: Base-Base interactions energy: -1489.276 where: short stacking energy: -588.067 Base-Backbone interact. energy: 1.273 local terms energy: -540.245228 where: bonds (distance) C4'-P energy: -86.882 bonds (distance) P-C4' energy: -87.841 flat angles C4'-P-C4' energy: -125.726 flat angles P-C4'-P energy: -78.026 tors. eta vs tors. theta energy: -161.770 Dist. restrs. and SS energy: 11.822 (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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2554.052605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.052605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.887547 (E_RNA) where: Base-Base interactions energy: -1814.565 where: short stacking energy: -754.636 Base-Backbone interact. energy: -0.674 local terms energy: -741.648491 where: bonds (distance) C4'-P energy: -132.479 bonds (distance) P-C4' energy: -139.174 flat angles C4'-P-C4' energy: -155.467 flat angles P-C4'-P energy: -92.532 tors. eta vs tors. theta energy: -221.997 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: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2515.100588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.100588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.103833 (E_RNA) where: Base-Base interactions energy: -1788.251 where: short stacking energy: -729.648 Base-Backbone interact. energy: -3.316 local terms energy: -731.536784 where: bonds (distance) C4'-P energy: -137.103 bonds (distance) P-C4' energy: -134.673 flat angles C4'-P-C4' energy: -152.670 flat angles P-C4'-P energy: -100.774 tors. eta vs tors. theta energy: -206.317 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2447.505475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.505475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.729987 (E_RNA) where: Base-Base interactions energy: -1751.029 where: short stacking energy: -738.368 Base-Backbone interact. energy: -2.102 local terms energy: -697.598682 where: bonds (distance) C4'-P energy: -120.315 bonds (distance) P-C4' energy: -130.467 flat angles C4'-P-C4' energy: -151.436 flat angles P-C4'-P energy: -85.123 tors. eta vs tors. theta energy: -210.258 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2425.426853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.426853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.733647 (E_RNA) where: Base-Base interactions energy: -1718.856 where: short stacking energy: -706.616 Base-Backbone interact. energy: -2.067 local terms energy: -707.810771 where: bonds (distance) C4'-P energy: -125.841 bonds (distance) P-C4' energy: -126.588 flat angles C4'-P-C4' energy: -150.395 flat angles P-C4'-P energy: -95.574 tors. eta vs tors. theta energy: -209.413 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2336.439021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.439021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.477735 (E_RNA) where: Base-Base interactions energy: -1672.442 where: short stacking energy: -701.101 Base-Backbone interact. energy: -5.036 local terms energy: -662.999432 where: bonds (distance) C4'-P energy: -107.132 bonds (distance) P-C4' energy: -123.534 flat angles C4'-P-C4' energy: -126.258 flat angles P-C4'-P energy: -98.568 tors. eta vs tors. theta energy: -207.508 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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2279.611832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.611832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.295945 (E_RNA) where: Base-Base interactions energy: -1647.565 where: short stacking energy: -684.931 Base-Backbone interact. energy: -1.508 local terms energy: -633.222606 where: bonds (distance) C4'-P energy: -99.678 bonds (distance) P-C4' energy: -110.562 flat angles C4'-P-C4' energy: -133.698 flat angles P-C4'-P energy: -85.625 tors. eta vs tors. theta energy: -203.660 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2240.691535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.691535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.498543 (E_RNA) where: Base-Base interactions energy: -1599.623 where: short stacking energy: -667.074 Base-Backbone interact. energy: -1.508 local terms energy: -645.367059 where: bonds (distance) C4'-P energy: -113.886 bonds (distance) P-C4' energy: -130.190 flat angles C4'-P-C4' energy: -131.490 flat angles P-C4'-P energy: -75.237 tors. eta vs tors. theta energy: -194.565 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: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -2186.599689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.599689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.256236 (E_RNA) where: Base-Base interactions energy: -1577.462 where: short stacking energy: -662.277 Base-Backbone interact. energy: -2.257 local terms energy: -611.536923 where: bonds (distance) C4'-P energy: -97.258 bonds (distance) P-C4' energy: -104.428 flat angles C4'-P-C4' energy: -134.176 flat angles P-C4'-P energy: -89.157 tors. eta vs tors. theta energy: -186.518 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: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -2079.942016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.942016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.260943 (E_RNA) where: Base-Base interactions energy: -1497.018 where: short stacking energy: -585.566 Base-Backbone interact. energy: -1.774 local terms energy: -587.468777 where: bonds (distance) C4'-P energy: -90.683 bonds (distance) P-C4' energy: -112.440 flat angles C4'-P-C4' energy: -129.230 flat angles P-C4'-P energy: -79.942 tors. eta vs tors. theta energy: -175.174 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1983.682354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.682354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.437555 (E_RNA) where: Base-Base interactions energy: -1407.693 where: short stacking energy: -556.671 Base-Backbone interact. energy: -2.211 local terms energy: -583.533857 where: bonds (distance) C4'-P energy: -111.098 bonds (distance) P-C4' energy: -100.333 flat angles C4'-P-C4' energy: -136.249 flat angles P-C4'-P energy: -83.081 tors. eta vs tors. theta energy: -152.773 Dist. restrs. and SS energy: 9.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2560.714164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.714164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.849229 (E_RNA) where: Base-Base interactions energy: -1847.714 where: short stacking energy: -761.607 Base-Backbone interact. energy: -0.028 local terms energy: -715.107996 where: bonds (distance) C4'-P energy: -118.232 bonds (distance) P-C4' energy: -119.615 flat angles C4'-P-C4' energy: -141.561 flat angles P-C4'-P energy: -109.204 tors. eta vs tors. theta energy: -226.495 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: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2530.868046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.868046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.722742 (E_RNA) where: Base-Base interactions energy: -1813.228 where: short stacking energy: -715.065 Base-Backbone interact. energy: -6.327 local terms energy: -714.167960 where: bonds (distance) C4'-P energy: -118.708 bonds (distance) P-C4' energy: -128.365 flat angles C4'-P-C4' energy: -151.730 flat angles P-C4'-P energy: -91.588 tors. eta vs tors. theta energy: -223.777 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: 118 Temperature: 1.000000 Total energy: -2431.782623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.782623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.826368 (E_RNA) where: Base-Base interactions energy: -1761.335 where: short stacking energy: -727.379 Base-Backbone interact. energy: -3.659 local terms energy: -670.832156 where: bonds (distance) C4'-P energy: -119.064 bonds (distance) P-C4' energy: -119.741 flat angles C4'-P-C4' energy: -136.703 flat angles P-C4'-P energy: -81.842 tors. eta vs tors. theta energy: -213.482 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2409.991451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.991451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.335922 (E_RNA) where: Base-Base interactions energy: -1722.460 where: short stacking energy: -725.196 Base-Backbone interact. energy: -3.447 local terms energy: -686.429294 where: bonds (distance) C4'-P energy: -96.596 bonds (distance) P-C4' energy: -112.668 flat angles C4'-P-C4' energy: -153.743 flat angles P-C4'-P energy: -105.244 tors. eta vs tors. theta energy: -218.178 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2364.051619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.051619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.463046 (E_RNA) where: Base-Base interactions energy: -1714.044 where: short stacking energy: -693.279 Base-Backbone interact. energy: -2.234 local terms energy: -653.185534 where: bonds (distance) C4'-P energy: -112.390 bonds (distance) P-C4' energy: -88.906 flat angles C4'-P-C4' energy: -141.676 flat angles P-C4'-P energy: -100.842 tors. eta vs tors. theta energy: -209.371 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2277.570405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.570405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.995176 (E_RNA) where: Base-Base interactions energy: -1682.493 where: short stacking energy: -685.615 Base-Backbone interact. energy: 6.703 local terms energy: -607.205904 where: bonds (distance) C4'-P energy: -91.082 bonds (distance) P-C4' energy: -89.327 flat angles C4'-P-C4' energy: -143.247 flat angles P-C4'-P energy: -87.576 tors. eta vs tors. theta energy: -195.974 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2234.663061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.663061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.668439 (E_RNA) where: Base-Base interactions energy: -1630.004 where: short stacking energy: -675.625 Base-Backbone interact. energy: -2.988 local terms energy: -610.676188 where: bonds (distance) C4'-P energy: -92.312 bonds (distance) P-C4' energy: -105.309 flat angles C4'-P-C4' energy: -122.985 flat angles P-C4'-P energy: -93.099 tors. eta vs tors. theta energy: -196.971 Dist. restrs. and SS energy: 9.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -2158.646660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.646660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.562869 (E_RNA) where: Base-Base interactions energy: -1568.890 where: short stacking energy: -614.704 Base-Backbone interact. energy: -1.784 local terms energy: -593.888717 where: bonds (distance) C4'-P energy: -102.786 bonds (distance) P-C4' energy: -104.152 flat angles C4'-P-C4' energy: -133.166 flat angles P-C4'-P energy: -73.855 tors. eta vs tors. theta energy: -179.930 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -2074.695209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.695209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.485160 (E_RNA) where: Base-Base interactions energy: -1491.417 where: short stacking energy: -603.688 Base-Backbone interact. energy: -0.619 local terms energy: -590.449413 where: bonds (distance) C4'-P energy: -114.289 bonds (distance) P-C4' energy: -86.414 flat angles C4'-P-C4' energy: -138.032 flat angles P-C4'-P energy: -76.463 tors. eta vs tors. theta energy: -175.252 Dist. restrs. and SS energy: 7.790 (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: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -2038.391997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.391997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.811213 (E_RNA) where: Base-Base interactions energy: -1451.244 where: short stacking energy: -607.655 Base-Backbone interact. energy: -1.784 local terms energy: -590.782939 where: bonds (distance) C4'-P energy: -103.067 bonds (distance) P-C4' energy: -113.820 flat angles C4'-P-C4' energy: -124.812 flat angles P-C4'-P energy: -75.045 tors. eta vs tors. theta energy: -174.039 Dist. restrs. and SS energy: 5.419 (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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2563.732764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.732764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.973600 (E_RNA) where: Base-Base interactions energy: -1835.180 where: short stacking energy: -782.663 Base-Backbone interact. energy: -1.817 local terms energy: -728.976531 where: bonds (distance) C4'-P energy: -130.958 bonds (distance) P-C4' energy: -130.287 flat angles C4'-P-C4' energy: -156.301 flat angles P-C4'-P energy: -88.576 tors. eta vs tors. theta energy: -222.855 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2544.165718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.165718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.650838 (E_RNA) where: Base-Base interactions energy: -1804.239 where: short stacking energy: -750.943 Base-Backbone interact. energy: -1.295 local terms energy: -741.117658 where: bonds (distance) C4'-P energy: -128.131 bonds (distance) P-C4' energy: -140.570 flat angles C4'-P-C4' energy: -156.172 flat angles P-C4'-P energy: -103.144 tors. eta vs tors. theta energy: -213.101 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: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2420.219257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.219257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.496867 (E_RNA) where: Base-Base interactions energy: -1738.617 where: short stacking energy: -735.663 Base-Backbone interact. energy: -1.284 local terms energy: -683.595505 where: bonds (distance) C4'-P energy: -99.952 bonds (distance) P-C4' energy: -119.183 flat angles C4'-P-C4' energy: -147.000 flat angles P-C4'-P energy: -103.311 tors. eta vs tors. theta energy: -214.150 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: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2403.199391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.199391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.654606 (E_RNA) where: Base-Base interactions energy: -1712.648 where: short stacking energy: -697.461 Base-Backbone interact. energy: -2.666 local terms energy: -691.340686 where: bonds (distance) C4'-P energy: -130.110 bonds (distance) P-C4' energy: -122.837 flat angles C4'-P-C4' energy: -150.917 flat angles P-C4'-P energy: -95.549 tors. eta vs tors. theta energy: -191.928 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2350.280959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.280959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.474274 (E_RNA) where: Base-Base interactions energy: -1665.865 where: short stacking energy: -684.605 Base-Backbone interact. energy: 4.632 local terms energy: -691.241105 where: bonds (distance) C4'-P energy: -114.622 bonds (distance) P-C4' energy: -115.786 flat angles C4'-P-C4' energy: -141.670 flat angles P-C4'-P energy: -106.495 tors. eta vs tors. theta energy: -212.668 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2282.522730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.522730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.479516 (E_RNA) where: Base-Base interactions energy: -1657.590 where: short stacking energy: -667.223 Base-Backbone interact. energy: -0.773 local terms energy: -633.116385 where: bonds (distance) C4'-P energy: -99.180 bonds (distance) P-C4' energy: -111.890 flat angles C4'-P-C4' energy: -129.380 flat angles P-C4'-P energy: -99.955 tors. eta vs tors. theta energy: -192.711 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2222.534142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.534142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.004050 (E_RNA) where: Base-Base interactions energy: -1589.283 where: short stacking energy: -638.297 Base-Backbone interact. energy: -3.851 local terms energy: -636.870057 where: bonds (distance) C4'-P energy: -111.202 bonds (distance) P-C4' energy: -113.323 flat angles C4'-P-C4' energy: -132.496 flat angles P-C4'-P energy: -91.678 tors. eta vs tors. theta energy: -188.172 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -2186.740853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.740853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.070509 (E_RNA) where: Base-Base interactions energy: -1565.453 where: short stacking energy: -628.530 Base-Backbone interact. energy: 0.032 local terms energy: -624.648710 where: bonds (distance) C4'-P energy: -112.771 bonds (distance) P-C4' energy: -113.525 flat angles C4'-P-C4' energy: -137.481 flat angles P-C4'-P energy: -74.263 tors. eta vs tors. theta energy: -186.609 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -2104.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.876560 (E_RNA) where: Base-Base interactions energy: -1517.311 where: short stacking energy: -619.431 Base-Backbone interact. energy: -2.529 local terms energy: -593.036216 where: bonds (distance) C4'-P energy: -105.700 bonds (distance) P-C4' energy: -102.887 flat angles C4'-P-C4' energy: -123.116 flat angles P-C4'-P energy: -85.545 tors. eta vs tors. theta energy: -175.789 Dist. restrs. and SS energy: 8.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -2063.601972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.601972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.567369 (E_RNA) where: Base-Base interactions energy: -1489.883 where: short stacking energy: -610.485 Base-Backbone interact. energy: 4.591 local terms energy: -583.275416 where: bonds (distance) C4'-P energy: -111.908 bonds (distance) P-C4' energy: -85.432 flat angles C4'-P-C4' energy: -128.639 flat angles P-C4'-P energy: -74.469 tors. eta vs tors. theta energy: -182.828 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: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2563.695335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.695335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.208679 (E_RNA) where: Base-Base interactions energy: -1837.964 where: short stacking energy: -769.085 Base-Backbone interact. energy: -0.883 local terms energy: -726.361054 where: bonds (distance) C4'-P energy: -140.255 bonds (distance) P-C4' energy: -121.616 flat angles C4'-P-C4' energy: -152.635 flat angles P-C4'-P energy: -100.367 tors. eta vs tors. theta energy: -211.489 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: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2531.952596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.952596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.257792 (E_RNA) where: Base-Base interactions energy: -1803.670 where: short stacking energy: -727.712 Base-Backbone interact. energy: -3.316 local terms energy: -728.272157 where: bonds (distance) C4'-P energy: -129.734 bonds (distance) P-C4' energy: -134.884 flat angles C4'-P-C4' energy: -153.818 flat angles P-C4'-P energy: -92.577 tors. eta vs tors. theta energy: -217.259 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: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2432.961710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.961710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.791257 (E_RNA) where: Base-Base interactions energy: -1729.636 where: short stacking energy: -704.121 Base-Backbone interact. energy: -2.896 local terms energy: -703.258765 where: bonds (distance) C4'-P energy: -137.388 bonds (distance) P-C4' energy: -114.770 flat angles C4'-P-C4' energy: -142.434 flat angles P-C4'-P energy: -111.597 tors. eta vs tors. theta energy: -197.069 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: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2408.025555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.025555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.992023 (E_RNA) where: Base-Base interactions energy: -1714.296 where: short stacking energy: -711.845 Base-Backbone interact. energy: -4.388 local terms energy: -693.308219 where: bonds (distance) C4'-P energy: -117.633 bonds (distance) P-C4' energy: -129.285 flat angles C4'-P-C4' energy: -142.441 flat angles P-C4'-P energy: -93.728 tors. eta vs tors. theta energy: -210.221 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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2335.368169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.368169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.456364 (E_RNA) where: Base-Base interactions energy: -1666.586 where: short stacking energy: -697.177 Base-Backbone interact. energy: -4.638 local terms energy: -667.232278 where: bonds (distance) C4'-P energy: -118.274 bonds (distance) P-C4' energy: -123.016 flat angles C4'-P-C4' energy: -133.836 flat angles P-C4'-P energy: -86.209 tors. eta vs tors. theta energy: -205.898 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2252.918646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.918646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.153515 (E_RNA) where: Base-Base interactions energy: -1635.739 where: short stacking energy: -659.039 Base-Backbone interact. energy: -0.328 local terms energy: -622.086623 where: bonds (distance) C4'-P energy: -110.608 bonds (distance) P-C4' energy: -125.979 flat angles C4'-P-C4' energy: -118.449 flat angles P-C4'-P energy: -84.671 tors. eta vs tors. theta energy: -182.380 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: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2192.492041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.492041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.538307 (E_RNA) where: Base-Base interactions energy: -1583.794 where: short stacking energy: -646.295 Base-Backbone interact. energy: -2.208 local terms energy: -611.535832 where: bonds (distance) C4'-P energy: -106.997 bonds (distance) P-C4' energy: -92.370 flat angles C4'-P-C4' energy: -146.216 flat angles P-C4'-P energy: -69.777 tors. eta vs tors. theta energy: -196.176 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -2146.556241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.556241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.320776 (E_RNA) where: Base-Base interactions energy: -1574.069 where: short stacking energy: -638.612 Base-Backbone interact. energy: -2.818 local terms energy: -579.433548 where: bonds (distance) C4'-P energy: -89.380 bonds (distance) P-C4' energy: -109.058 flat angles C4'-P-C4' energy: -121.638 flat angles P-C4'-P energy: -71.990 tors. eta vs tors. theta energy: -187.367 Dist. restrs. and SS energy: 9.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -2133.334653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.334653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.684845 (E_RNA) where: Base-Base interactions energy: -1518.617 where: short stacking energy: -632.749 Base-Backbone interact. energy: -1.861 local terms energy: -625.206748 where: bonds (distance) C4'-P energy: -119.077 bonds (distance) P-C4' energy: -104.855 flat angles C4'-P-C4' energy: -126.742 flat angles P-C4'-P energy: -85.064 tors. eta vs tors. theta energy: -189.468 Dist. restrs. and SS energy: 12.350 (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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -2084.954484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.954484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.180172 (E_RNA) where: Base-Base interactions energy: -1485.242 where: short stacking energy: -621.533 Base-Backbone interact. energy: 0.606 local terms energy: -607.543546 where: bonds (distance) C4'-P energy: -96.350 bonds (distance) P-C4' energy: -109.714 flat angles C4'-P-C4' energy: -126.102 flat angles P-C4'-P energy: -95.846 tors. eta vs tors. theta energy: -179.532 Dist. restrs. and SS energy: 7.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2573.613325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.613325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.428590 (E_RNA) where: Base-Base interactions energy: -1826.580 where: short stacking energy: -745.563 Base-Backbone interact. energy: -2.121 local terms energy: -747.727113 where: bonds (distance) C4'-P energy: -135.179 bonds (distance) P-C4' energy: -136.208 flat angles C4'-P-C4' energy: -155.593 flat angles P-C4'-P energy: -97.783 tors. eta vs tors. theta energy: -222.965 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2523.272827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.272827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.304613 (E_RNA) where: Base-Base interactions energy: -1841.824 where: short stacking energy: -748.057 Base-Backbone interact. energy: -1.372 local terms energy: -687.107988 where: bonds (distance) C4'-P energy: -114.561 bonds (distance) P-C4' energy: -115.516 flat angles C4'-P-C4' energy: -146.017 flat angles P-C4'-P energy: -100.810 tors. eta vs tors. theta energy: -210.204 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2443.799172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.799172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.702695 (E_RNA) where: Base-Base interactions energy: -1755.225 where: short stacking energy: -735.468 Base-Backbone interact. energy: -2.040 local terms energy: -689.437887 where: bonds (distance) C4'-P energy: -120.908 bonds (distance) P-C4' energy: -116.732 flat angles C4'-P-C4' energy: -139.827 flat angles P-C4'-P energy: -103.656 tors. eta vs tors. theta energy: -208.314 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2407.417772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.417772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.439660 (E_RNA) where: Base-Base interactions energy: -1731.528 where: short stacking energy: -697.623 Base-Backbone interact. energy: -3.664 local terms energy: -678.247472 where: bonds (distance) C4'-P energy: -129.862 bonds (distance) P-C4' energy: -123.626 flat angles C4'-P-C4' energy: -136.675 flat angles P-C4'-P energy: -89.008 tors. eta vs tors. theta energy: -199.077 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: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2356.947268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.947268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.134108 (E_RNA) where: Base-Base interactions energy: -1680.862 where: short stacking energy: -693.432 Base-Backbone interact. energy: -3.429 local terms energy: -675.843068 where: bonds (distance) C4'-P energy: -128.033 bonds (distance) P-C4' energy: -100.918 flat angles C4'-P-C4' energy: -144.186 flat angles P-C4'-P energy: -101.466 tors. eta vs tors. theta energy: -201.239 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2228.408930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.408930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.798522 (E_RNA) where: Base-Base interactions energy: -1613.355 where: short stacking energy: -652.840 Base-Backbone interact. energy: 2.652 local terms energy: -622.095831 where: bonds (distance) C4'-P energy: -101.753 bonds (distance) P-C4' energy: -106.357 flat angles C4'-P-C4' energy: -125.270 flat angles P-C4'-P energy: -103.183 tors. eta vs tors. theta energy: -185.532 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: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2186.474184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.474184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.825872 (E_RNA) where: Base-Base interactions energy: -1587.771 where: short stacking energy: -658.248 Base-Backbone interact. energy: 0.129 local terms energy: -604.183332 where: bonds (distance) C4'-P energy: -80.197 bonds (distance) P-C4' energy: -102.383 flat angles C4'-P-C4' energy: -138.497 flat angles P-C4'-P energy: -87.410 tors. eta vs tors. theta energy: -195.695 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: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -2167.148567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.148567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.644359 (E_RNA) where: Base-Base interactions energy: -1588.597 where: short stacking energy: -668.817 Base-Backbone interact. energy: -4.983 local terms energy: -577.064566 where: bonds (distance) C4'-P energy: -91.644 bonds (distance) P-C4' energy: -89.341 flat angles C4'-P-C4' energy: -122.572 flat angles P-C4'-P energy: -78.362 tors. eta vs tors. theta energy: -195.146 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: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -2070.307548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.307548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.676632 (E_RNA) where: Base-Base interactions energy: -1493.800 where: short stacking energy: -589.586 Base-Backbone interact. energy: -2.955 local terms energy: -577.921350 where: bonds (distance) C4'-P energy: -105.219 bonds (distance) P-C4' energy: -93.209 flat angles C4'-P-C4' energy: -121.001 flat angles P-C4'-P energy: -78.062 tors. eta vs tors. theta energy: -180.430 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -2125.447361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.447361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.124116 (E_RNA) where: Base-Base interactions energy: -1539.487 where: short stacking energy: -639.662 Base-Backbone interact. energy: 0.890 local terms energy: -594.527030 where: bonds (distance) C4'-P energy: -98.571 bonds (distance) P-C4' energy: -99.782 flat angles C4'-P-C4' energy: -130.059 flat angles P-C4'-P energy: -78.065 tors. eta vs tors. theta energy: -188.051 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2564.501705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.501705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.269268 (E_RNA) where: Base-Base interactions energy: -1813.696 where: short stacking energy: -746.552 Base-Backbone interact. energy: -2.024 local terms energy: -754.549295 where: bonds (distance) C4'-P energy: -143.547 bonds (distance) P-C4' energy: -131.252 flat angles C4'-P-C4' energy: -152.592 flat angles P-C4'-P energy: -108.282 tors. eta vs tors. theta energy: -218.876 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2512.201707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.201707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.412021 (E_RNA) where: Base-Base interactions energy: -1784.958 where: short stacking energy: -724.790 Base-Backbone interact. energy: -1.724 local terms energy: -727.729219 where: bonds (distance) C4'-P energy: -125.661 bonds (distance) P-C4' energy: -136.986 flat angles C4'-P-C4' energy: -156.643 flat angles P-C4'-P energy: -101.034 tors. eta vs tors. theta energy: -207.406 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2478.218670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.218670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.934918 (E_RNA) where: Base-Base interactions energy: -1802.436 where: short stacking energy: -740.066 Base-Backbone interact. energy: -2.321 local terms energy: -676.177777 where: bonds (distance) C4'-P energy: -117.751 bonds (distance) P-C4' energy: -118.721 flat angles C4'-P-C4' energy: -146.919 flat angles P-C4'-P energy: -82.543 tors. eta vs tors. theta energy: -210.244 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2410.526624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.526624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.487996 (E_RNA) where: Base-Base interactions energy: -1733.742 where: short stacking energy: -715.468 Base-Backbone interact. energy: -2.379 local terms energy: -677.366433 where: bonds (distance) C4'-P energy: -114.142 bonds (distance) P-C4' energy: -110.788 flat angles C4'-P-C4' energy: -137.437 flat angles P-C4'-P energy: -107.264 tors. eta vs tors. theta energy: -207.735 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2350.873544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.873544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.987044 (E_RNA) where: Base-Base interactions energy: -1686.641 where: short stacking energy: -689.489 Base-Backbone interact. energy: -2.683 local terms energy: -667.662767 where: bonds (distance) C4'-P energy: -115.015 bonds (distance) P-C4' energy: -109.229 flat angles C4'-P-C4' energy: -135.361 flat angles P-C4'-P energy: -103.651 tors. eta vs tors. theta energy: -204.407 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: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2293.733324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.733324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.977779 (E_RNA) where: Base-Base interactions energy: -1660.520 where: short stacking energy: -692.695 Base-Backbone interact. energy: 1.885 local terms energy: -641.342923 where: bonds (distance) C4'-P energy: -107.597 bonds (distance) P-C4' energy: -120.213 flat angles C4'-P-C4' energy: -136.315 flat angles P-C4'-P energy: -78.195 tors. eta vs tors. theta energy: -199.023 Dist. restrs. and SS energy: 6.244 (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: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2212.088019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.088019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.056559 (E_RNA) where: Base-Base interactions energy: -1583.503 where: short stacking energy: -655.792 Base-Backbone interact. energy: -3.832 local terms energy: -632.720688 where: bonds (distance) C4'-P energy: -122.287 bonds (distance) P-C4' energy: -107.480 flat angles C4'-P-C4' energy: -130.044 flat angles P-C4'-P energy: -80.660 tors. eta vs tors. theta energy: -192.249 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -2122.663471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.663471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.002181 (E_RNA) where: Base-Base interactions energy: -1528.678 where: short stacking energy: -631.061 Base-Backbone interact. energy: -3.200 local terms energy: -598.123357 where: bonds (distance) C4'-P energy: -112.651 bonds (distance) P-C4' energy: -107.915 flat angles C4'-P-C4' energy: -126.571 flat angles P-C4'-P energy: -70.887 tors. eta vs tors. theta energy: -180.099 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: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -2116.301203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.301203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.750015 (E_RNA) where: Base-Base interactions energy: -1551.674 where: short stacking energy: -645.885 Base-Backbone interact. energy: 0.417 local terms energy: -573.492589 where: bonds (distance) C4'-P energy: -103.928 bonds (distance) P-C4' energy: -91.802 flat angles C4'-P-C4' energy: -116.502 flat angles P-C4'-P energy: -81.505 tors. eta vs tors. theta energy: -179.756 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -2087.269119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.269119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.333087 (E_RNA) where: Base-Base interactions energy: -1515.662 where: short stacking energy: -610.446 Base-Backbone interact. energy: -2.724 local terms energy: -572.946882 where: bonds (distance) C4'-P energy: -98.934 bonds (distance) P-C4' energy: -96.652 flat angles C4'-P-C4' energy: -127.319 flat angles P-C4'-P energy: -52.057 tors. eta vs tors. theta energy: -197.985 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2595.996869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.996869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.639259 (E_RNA) where: Base-Base interactions energy: -1859.125 where: short stacking energy: -779.051 Base-Backbone interact. energy: -4.412 local terms energy: -739.101776 where: bonds (distance) C4'-P energy: -115.698 bonds (distance) P-C4' energy: -123.816 flat angles C4'-P-C4' energy: -158.742 flat angles P-C4'-P energy: -110.940 tors. eta vs tors. theta energy: -229.906 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: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2543.941545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.941545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.040841 (E_RNA) where: Base-Base interactions energy: -1809.331 where: short stacking energy: -730.332 Base-Backbone interact. energy: -0.437 local terms energy: -736.272959 where: bonds (distance) C4'-P energy: -136.491 bonds (distance) P-C4' energy: -137.213 flat angles C4'-P-C4' energy: -143.692 flat angles P-C4'-P energy: -107.785 tors. eta vs tors. theta energy: -211.092 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2442.104473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.104473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.463977 (E_RNA) where: Base-Base interactions energy: -1763.968 where: short stacking energy: -722.146 Base-Backbone interact. energy: -0.280 local terms energy: -680.216074 where: bonds (distance) C4'-P energy: -111.878 bonds (distance) P-C4' energy: -127.422 flat angles C4'-P-C4' energy: -143.903 flat angles P-C4'-P energy: -91.795 tors. eta vs tors. theta energy: -205.218 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: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2373.734806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.734806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.835424 (E_RNA) where: Base-Base interactions energy: -1690.572 where: short stacking energy: -682.786 Base-Backbone interact. energy: -0.102 local terms energy: -686.162275 where: bonds (distance) C4'-P energy: -109.529 bonds (distance) P-C4' energy: -116.941 flat angles C4'-P-C4' energy: -146.884 flat angles P-C4'-P energy: -106.116 tors. eta vs tors. theta energy: -206.691 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2334.076339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.076339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.886762 (E_RNA) where: Base-Base interactions energy: -1684.094 where: short stacking energy: -699.909 Base-Backbone interact. energy: -1.736 local terms energy: -654.055942 where: bonds (distance) C4'-P energy: -120.722 bonds (distance) P-C4' energy: -118.931 flat angles C4'-P-C4' energy: -141.748 flat angles P-C4'-P energy: -73.864 tors. eta vs tors. theta energy: -198.791 Dist. restrs. and SS energy: 5.810 (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: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2241.884279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.884279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.992326 (E_RNA) where: Base-Base interactions energy: -1606.944 where: short stacking energy: -684.950 Base-Backbone interact. energy: -1.878 local terms energy: -641.170503 where: bonds (distance) C4'-P energy: -104.580 bonds (distance) P-C4' energy: -113.361 flat angles C4'-P-C4' energy: -136.992 flat angles P-C4'-P energy: -87.092 tors. eta vs tors. theta energy: -199.146 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: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -2212.584549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.584549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.744296 (E_RNA) where: Base-Base interactions energy: -1619.266 where: short stacking energy: -652.120 Base-Backbone interact. energy: 0.504 local terms energy: -595.981885 where: bonds (distance) C4'-P energy: -85.257 bonds (distance) P-C4' energy: -99.925 flat angles C4'-P-C4' energy: -136.847 flat angles P-C4'-P energy: -86.835 tors. eta vs tors. theta energy: -187.118 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -2130.970671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.970671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.559261 (E_RNA) where: Base-Base interactions energy: -1521.032 where: short stacking energy: -624.246 Base-Backbone interact. energy: -3.403 local terms energy: -610.124408 where: bonds (distance) C4'-P energy: -107.326 bonds (distance) P-C4' energy: -96.998 flat angles C4'-P-C4' energy: -124.582 flat angles P-C4'-P energy: -85.522 tors. eta vs tors. theta energy: -195.697 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -2086.430665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.430665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.296724 (E_RNA) where: Base-Base interactions energy: -1537.890 where: short stacking energy: -615.602 Base-Backbone interact. energy: 0.856 local terms energy: -555.262843 where: bonds (distance) C4'-P energy: -89.361 bonds (distance) P-C4' energy: -92.008 flat angles C4'-P-C4' energy: -109.974 flat angles P-C4'-P energy: -88.916 tors. eta vs tors. theta energy: -175.004 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: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -2063.518110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.518110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.114669 (E_RNA) where: Base-Base interactions energy: -1514.350 where: short stacking energy: -613.211 Base-Backbone interact. energy: -0.392 local terms energy: -553.372238 where: bonds (distance) C4'-P energy: -82.252 bonds (distance) P-C4' energy: -108.858 flat angles C4'-P-C4' energy: -112.207 flat angles P-C4'-P energy: -73.051 tors. eta vs tors. theta energy: -177.004 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2572.342310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.342310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.492085 (E_RNA) where: Base-Base interactions energy: -1841.565 where: short stacking energy: -765.121 Base-Backbone interact. energy: -1.439 local terms energy: -736.487323 where: bonds (distance) C4'-P energy: -136.355 bonds (distance) P-C4' energy: -113.187 flat angles C4'-P-C4' energy: -150.356 flat angles P-C4'-P energy: -107.067 tors. eta vs tors. theta energy: -229.522 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2511.855026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.855026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.876951 (E_RNA) where: Base-Base interactions energy: -1796.045 where: short stacking energy: -734.202 Base-Backbone interact. energy: -1.929 local terms energy: -716.902501 where: bonds (distance) C4'-P energy: -127.386 bonds (distance) P-C4' energy: -126.055 flat angles C4'-P-C4' energy: -155.793 flat angles P-C4'-P energy: -90.549 tors. eta vs tors. theta energy: -217.120 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: 124 Temperature: 1.000000 Total energy: -2419.845652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.845652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.043309 (E_RNA) where: Base-Base interactions energy: -1736.692 where: short stacking energy: -713.619 Base-Backbone interact. energy: -5.268 local terms energy: -682.082780 where: bonds (distance) C4'-P energy: -123.937 bonds (distance) P-C4' energy: -113.769 flat angles C4'-P-C4' energy: -141.350 flat angles P-C4'-P energy: -98.433 tors. eta vs tors. theta energy: -204.593 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2381.351662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.351662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.373600 (E_RNA) where: Base-Base interactions energy: -1698.291 where: short stacking energy: -703.946 Base-Backbone interact. energy: -2.833 local terms energy: -683.249946 where: bonds (distance) C4'-P energy: -126.996 bonds (distance) P-C4' energy: -126.408 flat angles C4'-P-C4' energy: -125.628 flat angles P-C4'-P energy: -93.987 tors. eta vs tors. theta energy: -210.230 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: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2315.093087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.093087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.671125 (E_RNA) where: Base-Base interactions energy: -1651.472 where: short stacking energy: -677.356 Base-Backbone interact. energy: -2.399 local terms energy: -664.800183 where: bonds (distance) C4'-P energy: -116.574 bonds (distance) P-C4' energy: -118.174 flat angles C4'-P-C4' energy: -134.455 flat angles P-C4'-P energy: -88.763 tors. eta vs tors. theta energy: -206.833 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2273.078844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.078844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.160195 (E_RNA) where: Base-Base interactions energy: -1635.638 where: short stacking energy: -668.096 Base-Backbone interact. energy: -4.024 local terms energy: -640.497772 where: bonds (distance) C4'-P energy: -114.824 bonds (distance) P-C4' energy: -110.361 flat angles C4'-P-C4' energy: -139.137 flat angles P-C4'-P energy: -96.315 tors. eta vs tors. theta energy: -179.860 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2235.882863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.882863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.673400 (E_RNA) where: Base-Base interactions energy: -1610.779 where: short stacking energy: -652.641 Base-Backbone interact. energy: 2.225 local terms energy: -631.119506 where: bonds (distance) C4'-P energy: -111.574 bonds (distance) P-C4' energy: -111.743 flat angles C4'-P-C4' energy: -133.193 flat angles P-C4'-P energy: -80.638 tors. eta vs tors. theta energy: -193.971 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -2136.955751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.955751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.594848 (E_RNA) where: Base-Base interactions energy: -1539.919 where: short stacking energy: -680.163 Base-Backbone interact. energy: -1.753 local terms energy: -599.922119 where: bonds (distance) C4'-P energy: -106.821 bonds (distance) P-C4' energy: -89.291 flat angles C4'-P-C4' energy: -131.155 flat angles P-C4'-P energy: -92.390 tors. eta vs tors. theta energy: -180.266 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -2104.762781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.762781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.004800 (E_RNA) where: Base-Base interactions energy: -1519.536 where: short stacking energy: -606.518 Base-Backbone interact. energy: -3.888 local terms energy: -587.580617 where: bonds (distance) C4'-P energy: -98.329 bonds (distance) P-C4' energy: -90.408 flat angles C4'-P-C4' energy: -135.187 flat angles P-C4'-P energy: -84.437 tors. eta vs tors. theta energy: -179.221 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: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -2063.361119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.361119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.708032 (E_RNA) where: Base-Base interactions energy: -1508.532 where: short stacking energy: -599.329 Base-Backbone interact. energy: -1.012 local terms energy: -561.163315 where: bonds (distance) C4'-P energy: -108.753 bonds (distance) P-C4' energy: -84.737 flat angles C4'-P-C4' energy: -116.696 flat angles P-C4'-P energy: -67.831 tors. eta vs tors. theta energy: -183.146 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2565.150997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.150997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.429459 (E_RNA) where: Base-Base interactions energy: -1833.076 where: short stacking energy: -745.187 Base-Backbone interact. energy: -3.560 local terms energy: -734.794069 where: bonds (distance) C4'-P energy: -127.866 bonds (distance) P-C4' energy: -129.864 flat angles C4'-P-C4' energy: -150.605 flat angles P-C4'-P energy: -111.161 tors. eta vs tors. theta energy: -215.298 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2511.304655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.304655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.566464 (E_RNA) where: Base-Base interactions energy: -1798.327 where: short stacking energy: -713.860 Base-Backbone interact. energy: -1.109 local terms energy: -715.130045 where: bonds (distance) C4'-P energy: -126.670 bonds (distance) P-C4' energy: -128.932 flat angles C4'-P-C4' energy: -148.198 flat angles P-C4'-P energy: -94.722 tors. eta vs tors. theta energy: -216.608 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2423.761718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.761718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.440309 (E_RNA) where: Base-Base interactions energy: -1714.245 where: short stacking energy: -697.444 Base-Backbone interact. energy: -4.077 local terms energy: -708.118259 where: bonds (distance) C4'-P energy: -123.851 bonds (distance) P-C4' energy: -137.940 flat angles C4'-P-C4' energy: -144.528 flat angles P-C4'-P energy: -99.139 tors. eta vs tors. theta energy: -202.661 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: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2385.205342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.205342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.015416 (E_RNA) where: Base-Base interactions energy: -1690.202 where: short stacking energy: -715.336 Base-Backbone interact. energy: -1.636 local terms energy: -698.177713 where: bonds (distance) C4'-P energy: -113.073 bonds (distance) P-C4' energy: -133.099 flat angles C4'-P-C4' energy: -142.809 flat angles P-C4'-P energy: -98.376 tors. eta vs tors. theta energy: -210.821 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: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2346.225513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.225513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.037436 (E_RNA) where: Base-Base interactions energy: -1685.323 where: short stacking energy: -689.948 Base-Backbone interact. energy: -4.329 local terms energy: -658.385678 where: bonds (distance) C4'-P energy: -108.914 bonds (distance) P-C4' energy: -117.849 flat angles C4'-P-C4' energy: -144.208 flat angles P-C4'-P energy: -90.165 tors. eta vs tors. theta energy: -197.250 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2308.845187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.845187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.905021 (E_RNA) where: Base-Base interactions energy: -1679.640 where: short stacking energy: -660.171 Base-Backbone interact. energy: -1.559 local terms energy: -631.706276 where: bonds (distance) C4'-P energy: -101.752 bonds (distance) P-C4' energy: -107.853 flat angles C4'-P-C4' energy: -130.673 flat angles P-C4'-P energy: -100.748 tors. eta vs tors. theta energy: -190.680 Dist. restrs. and SS energy: 4.060 (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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2229.524798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.524798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.336301 (E_RNA) where: Base-Base interactions energy: -1603.813 where: short stacking energy: -664.852 Base-Backbone interact. energy: 1.815 local terms energy: -632.338386 where: bonds (distance) C4'-P energy: -98.321 bonds (distance) P-C4' energy: -118.699 flat angles C4'-P-C4' energy: -135.612 flat angles P-C4'-P energy: -89.227 tors. eta vs tors. theta energy: -190.479 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -2168.051313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.051313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.985790 (E_RNA) where: Base-Base interactions energy: -1570.203 where: short stacking energy: -660.899 Base-Backbone interact. energy: -0.828 local terms energy: -599.954525 where: bonds (distance) C4'-P energy: -104.173 bonds (distance) P-C4' energy: -95.483 flat angles C4'-P-C4' energy: -127.865 flat angles P-C4'-P energy: -76.873 tors. eta vs tors. theta energy: -195.560 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -2114.240811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.240811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.358941 (E_RNA) where: Base-Base interactions energy: -1532.933 where: short stacking energy: -639.483 Base-Backbone interact. energy: -2.203 local terms energy: -586.223720 where: bonds (distance) C4'-P energy: -107.736 bonds (distance) P-C4' energy: -85.206 flat angles C4'-P-C4' energy: -129.521 flat angles P-C4'-P energy: -84.817 tors. eta vs tors. theta energy: -178.944 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -2057.995069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.995069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.511104 (E_RNA) where: Base-Base interactions energy: -1484.068 where: short stacking energy: -611.588 Base-Backbone interact. energy: 1.220 local terms energy: -582.662772 where: bonds (distance) C4'-P energy: -91.691 bonds (distance) P-C4' energy: -112.811 flat angles C4'-P-C4' energy: -120.326 flat angles P-C4'-P energy: -75.018 tors. eta vs tors. theta energy: -182.816 Dist. restrs. and SS energy: 7.516 (S_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: -2572.970356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.970356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.773272 (E_RNA) where: Base-Base interactions energy: -1830.975 where: short stacking energy: -767.560 Base-Backbone interact. energy: 0.698 local terms energy: -751.496255 where: bonds (distance) C4'-P energy: -126.687 bonds (distance) P-C4' energy: -135.310 flat angles C4'-P-C4' energy: -151.822 flat angles P-C4'-P energy: -108.279 tors. eta vs tors. theta energy: -229.398 Dist. restrs. and SS energy: 8.803 (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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2517.709476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.709476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.635900 (E_RNA) where: Base-Base interactions energy: -1805.673 where: short stacking energy: -746.284 Base-Backbone interact. energy: -2.192 local terms energy: -711.771241 where: bonds (distance) C4'-P energy: -125.253 bonds (distance) P-C4' energy: -126.267 flat angles C4'-P-C4' energy: -148.159 flat angles P-C4'-P energy: -101.233 tors. eta vs tors. theta energy: -210.859 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2440.047622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.047622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.445788 (E_RNA) where: Base-Base interactions energy: -1755.802 where: short stacking energy: -698.955 Base-Backbone interact. energy: -1.717 local terms energy: -685.926832 where: bonds (distance) C4'-P energy: -108.231 bonds (distance) P-C4' energy: -128.337 flat angles C4'-P-C4' energy: -140.684 flat angles P-C4'-P energy: -102.058 tors. eta vs tors. theta energy: -206.617 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: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2393.724984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.724984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.886041 (E_RNA) where: Base-Base interactions energy: -1685.888 where: short stacking energy: -699.661 Base-Backbone interact. energy: -1.288 local terms energy: -708.709922 where: bonds (distance) C4'-P energy: -124.150 bonds (distance) P-C4' energy: -135.594 flat angles C4'-P-C4' energy: -141.259 flat angles P-C4'-P energy: -98.843 tors. eta vs tors. theta energy: -208.864 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2329.266015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.266015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.727736 (E_RNA) where: Base-Base interactions energy: -1672.729 where: short stacking energy: -656.359 Base-Backbone interact. energy: -1.575 local terms energy: -659.424180 where: bonds (distance) C4'-P energy: -117.492 bonds (distance) P-C4' energy: -106.384 flat angles C4'-P-C4' energy: -154.486 flat angles P-C4'-P energy: -94.492 tors. eta vs tors. theta energy: -186.570 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2246.352951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.352951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.713227 (E_RNA) where: Base-Base interactions energy: -1601.319 where: short stacking energy: -640.889 Base-Backbone interact. energy: -0.728 local terms energy: -648.666911 where: bonds (distance) C4'-P energy: -101.154 bonds (distance) P-C4' energy: -119.618 flat angles C4'-P-C4' energy: -145.132 flat angles P-C4'-P energy: -88.820 tors. eta vs tors. theta energy: -193.943 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: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2255.736929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.736929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.477298 (E_RNA) where: Base-Base interactions energy: -1586.951 where: short stacking energy: -661.701 Base-Backbone interact. energy: -1.068 local terms energy: -674.458148 where: bonds (distance) C4'-P energy: -121.366 bonds (distance) P-C4' energy: -116.278 flat angles C4'-P-C4' energy: -146.814 flat angles P-C4'-P energy: -97.581 tors. eta vs tors. theta energy: -192.419 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -2124.276915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.276915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.369133 (E_RNA) where: Base-Base interactions energy: -1570.103 where: short stacking energy: -629.332 Base-Backbone interact. energy: -4.051 local terms energy: -556.214421 where: bonds (distance) C4'-P energy: -98.318 bonds (distance) P-C4' energy: -84.040 flat angles C4'-P-C4' energy: -117.469 flat angles P-C4'-P energy: -76.823 tors. eta vs tors. theta energy: -179.565 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -2066.519752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.519752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.672684 (E_RNA) where: Base-Base interactions energy: -1480.038 where: short stacking energy: -608.927 Base-Backbone interact. energy: -1.722 local terms energy: -590.913100 where: bonds (distance) C4'-P energy: -98.640 bonds (distance) P-C4' energy: -118.670 flat angles C4'-P-C4' energy: -128.844 flat angles P-C4'-P energy: -72.029 tors. eta vs tors. theta energy: -172.730 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -2030.676956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.676956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.409985 (E_RNA) where: Base-Base interactions energy: -1466.842 where: short stacking energy: -585.622 Base-Backbone interact. energy: -2.850 local terms energy: -567.718073 where: bonds (distance) C4'-P energy: -99.532 bonds (distance) P-C4' energy: -92.664 flat angles C4'-P-C4' energy: -122.725 flat angles P-C4'-P energy: -75.976 tors. eta vs tors. theta energy: -176.821 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2555.767719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.767719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.758552 (E_RNA) where: Base-Base interactions energy: -1817.669 where: short stacking energy: -752.726 Base-Backbone interact. energy: -3.368 local terms energy: -742.720744 where: bonds (distance) C4'-P energy: -141.851 bonds (distance) P-C4' energy: -129.057 flat angles C4'-P-C4' energy: -153.656 flat angles P-C4'-P energy: -103.809 tors. eta vs tors. theta energy: -214.348 Dist. restrs. and SS energy: 7.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2506.298087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.298087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.711047 (E_RNA) where: Base-Base interactions energy: -1804.216 where: short stacking energy: -727.991 Base-Backbone interact. energy: -2.027 local terms energy: -702.467973 where: bonds (distance) C4'-P energy: -125.142 bonds (distance) P-C4' energy: -119.310 flat angles C4'-P-C4' energy: -154.011 flat angles P-C4'-P energy: -97.240 tors. eta vs tors. theta energy: -206.765 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: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2497.039053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.039053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.646096 (E_RNA) where: Base-Base interactions energy: -1800.681 where: short stacking energy: -730.785 Base-Backbone interact. energy: -1.496 local terms energy: -698.469588 where: bonds (distance) C4'-P energy: -129.136 bonds (distance) P-C4' energy: -123.923 flat angles C4'-P-C4' energy: -149.453 flat angles P-C4'-P energy: -88.923 tors. eta vs tors. theta energy: -207.034 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: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2381.230153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.230153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.507210 (E_RNA) where: Base-Base interactions energy: -1691.393 where: short stacking energy: -701.379 Base-Backbone interact. energy: -0.795 local terms energy: -692.319334 where: bonds (distance) C4'-P energy: -104.859 bonds (distance) P-C4' energy: -119.100 flat angles C4'-P-C4' energy: -156.425 flat angles P-C4'-P energy: -104.398 tors. eta vs tors. theta energy: -207.536 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: 127 Temperature: 1.100000 Total energy: -2338.442218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.442218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.173848 (E_RNA) where: Base-Base interactions energy: -1663.470 where: short stacking energy: -688.018 Base-Backbone interact. energy: -0.411 local terms energy: -680.292503 where: bonds (distance) C4'-P energy: -123.942 bonds (distance) P-C4' energy: -120.365 flat angles C4'-P-C4' energy: -141.820 flat angles P-C4'-P energy: -87.772 tors. eta vs tors. theta energy: -206.393 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2296.397214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.397214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.653174 (E_RNA) where: Base-Base interactions energy: -1655.358 where: short stacking energy: -657.730 Base-Backbone interact. energy: -0.583 local terms energy: -643.711973 where: bonds (distance) C4'-P energy: -116.294 bonds (distance) P-C4' energy: -108.173 flat angles C4'-P-C4' energy: -120.214 flat angles P-C4'-P energy: -88.936 tors. eta vs tors. theta energy: -210.095 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2206.509912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.509912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.575667 (E_RNA) where: Base-Base interactions energy: -1582.951 where: short stacking energy: -638.064 Base-Backbone interact. energy: -3.408 local terms energy: -622.216031 where: bonds (distance) C4'-P energy: -107.725 bonds (distance) P-C4' energy: -113.806 flat angles C4'-P-C4' energy: -131.680 flat angles P-C4'-P energy: -84.611 tors. eta vs tors. theta energy: -184.393 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -2184.247566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.247566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.376717 (E_RNA) where: Base-Base interactions energy: -1598.519 where: short stacking energy: -679.093 Base-Backbone interact. energy: -0.841 local terms energy: -594.016700 where: bonds (distance) C4'-P energy: -92.733 bonds (distance) P-C4' energy: -108.132 flat angles C4'-P-C4' energy: -122.365 flat angles P-C4'-P energy: -63.104 tors. eta vs tors. theta energy: -207.681 Dist. restrs. and SS energy: 9.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -2058.780223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.780223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.744112 (E_RNA) where: Base-Base interactions energy: -1500.836 where: short stacking energy: -611.308 Base-Backbone interact. energy: 2.679 local terms energy: -567.586379 where: bonds (distance) C4'-P energy: -93.201 bonds (distance) P-C4' energy: -116.599 flat angles C4'-P-C4' energy: -112.643 flat angles P-C4'-P energy: -80.239 tors. eta vs tors. theta energy: -164.903 Dist. restrs. and SS energy: 6.964 (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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -2030.683699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.683699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.110134 (E_RNA) where: Base-Base interactions energy: -1480.819 where: short stacking energy: -599.919 Base-Backbone interact. energy: 1.651 local terms energy: -556.942293 where: bonds (distance) C4'-P energy: -88.864 bonds (distance) P-C4' energy: -106.377 flat angles C4'-P-C4' energy: -116.723 flat angles P-C4'-P energy: -69.076 tors. eta vs tors. theta energy: -175.902 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2569.825510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.825510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.317419 (E_RNA) where: Base-Base interactions energy: -1842.845 where: short stacking energy: -754.202 Base-Backbone interact. energy: 0.477 local terms energy: -734.949114 where: bonds (distance) C4'-P energy: -136.097 bonds (distance) P-C4' energy: -123.783 flat angles C4'-P-C4' energy: -147.433 flat angles P-C4'-P energy: -108.518 tors. eta vs tors. theta energy: -219.118 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2498.733150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.733150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.670151 (E_RNA) where: Base-Base interactions energy: -1788.476 where: short stacking energy: -753.186 Base-Backbone interact. energy: -0.183 local terms energy: -713.011492 where: bonds (distance) C4'-P energy: -122.828 bonds (distance) P-C4' energy: -140.912 flat angles C4'-P-C4' energy: -131.256 flat angles P-C4'-P energy: -106.687 tors. eta vs tors. theta energy: -211.329 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2499.669468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.669468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.417209 (E_RNA) where: Base-Base interactions energy: -1807.136 where: short stacking energy: -727.175 Base-Backbone interact. energy: -3.606 local terms energy: -691.675582 where: bonds (distance) C4'-P energy: -113.684 bonds (distance) P-C4' energy: -124.369 flat angles C4'-P-C4' energy: -145.667 flat angles P-C4'-P energy: -90.546 tors. eta vs tors. theta energy: -217.409 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2389.375066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.375066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.493197 (E_RNA) where: Base-Base interactions energy: -1720.934 where: short stacking energy: -720.988 Base-Backbone interact. energy: -2.450 local terms energy: -669.109099 where: bonds (distance) C4'-P energy: -117.597 bonds (distance) P-C4' energy: -119.167 flat angles C4'-P-C4' energy: -144.712 flat angles P-C4'-P energy: -77.147 tors. eta vs tors. theta energy: -210.486 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: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2341.893634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.893634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.844769 (E_RNA) where: Base-Base interactions energy: -1694.201 where: short stacking energy: -681.718 Base-Backbone interact. energy: -1.730 local terms energy: -649.914140 where: bonds (distance) C4'-P energy: -121.334 bonds (distance) P-C4' energy: -115.999 flat angles C4'-P-C4' energy: -135.590 flat angles P-C4'-P energy: -86.738 tors. eta vs tors. theta energy: -190.252 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2274.194833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.194833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.951737 (E_RNA) where: Base-Base interactions energy: -1592.934 where: short stacking energy: -686.346 Base-Backbone interact. energy: -3.058 local terms energy: -683.959618 where: bonds (distance) C4'-P energy: -116.734 bonds (distance) P-C4' energy: -118.480 flat angles C4'-P-C4' energy: -145.284 flat angles P-C4'-P energy: -97.705 tors. eta vs tors. theta energy: -205.756 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2240.128358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.128358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.710344 (E_RNA) where: Base-Base interactions energy: -1592.470 where: short stacking energy: -662.495 Base-Backbone interact. energy: -2.522 local terms energy: -648.718436 where: bonds (distance) C4'-P energy: -104.034 bonds (distance) P-C4' energy: -118.454 flat angles C4'-P-C4' energy: -132.687 flat angles P-C4'-P energy: -95.294 tors. eta vs tors. theta energy: -198.250 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: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -2174.176404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.176404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.308374 (E_RNA) where: Base-Base interactions energy: -1577.176 where: short stacking energy: -661.134 Base-Backbone interact. energy: -1.199 local terms energy: -604.933208 where: bonds (distance) C4'-P energy: -103.298 bonds (distance) P-C4' energy: -108.990 flat angles C4'-P-C4' energy: -121.587 flat angles P-C4'-P energy: -80.147 tors. eta vs tors. theta energy: -190.911 Dist. restrs. and SS energy: 9.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -2084.598735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.598735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.778830 (E_RNA) where: Base-Base interactions energy: -1499.046 where: short stacking energy: -614.130 Base-Backbone interact. energy: -3.288 local terms energy: -587.444647 where: bonds (distance) C4'-P energy: -105.113 bonds (distance) P-C4' energy: -104.876 flat angles C4'-P-C4' energy: -125.967 flat angles P-C4'-P energy: -72.799 tors. eta vs tors. theta energy: -178.689 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -2059.129528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.129528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.079211 (E_RNA) where: Base-Base interactions energy: -1476.836 where: short stacking energy: -609.208 Base-Backbone interact. energy: -1.730 local terms energy: -594.513287 where: bonds (distance) C4'-P energy: -107.023 bonds (distance) P-C4' energy: -109.791 flat angles C4'-P-C4' energy: -123.704 flat angles P-C4'-P energy: -77.184 tors. eta vs tors. theta energy: -176.812 Dist. restrs. and SS energy: 13.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2574.775485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.775485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.324762 (E_RNA) where: Base-Base interactions energy: -1850.492 where: short stacking energy: -767.898 Base-Backbone interact. energy: -2.291 local terms energy: -728.542128 where: bonds (distance) C4'-P energy: -133.016 bonds (distance) P-C4' energy: -127.866 flat angles C4'-P-C4' energy: -144.803 flat angles P-C4'-P energy: -110.637 tors. eta vs tors. theta energy: -212.220 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2523.296003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.296003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.639420 (E_RNA) where: Base-Base interactions energy: -1787.953 where: short stacking energy: -724.256 Base-Backbone interact. energy: -1.998 local terms energy: -736.688621 where: bonds (distance) C4'-P energy: -121.209 bonds (distance) P-C4' energy: -136.010 flat angles C4'-P-C4' energy: -161.842 flat angles P-C4'-P energy: -107.088 tors. eta vs tors. theta energy: -210.540 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: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2483.218166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.218166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.938579 (E_RNA) where: Base-Base interactions energy: -1796.624 where: short stacking energy: -730.812 Base-Backbone interact. energy: 0.368 local terms energy: -689.682638 where: bonds (distance) C4'-P energy: -124.004 bonds (distance) P-C4' energy: -102.233 flat angles C4'-P-C4' energy: -150.217 flat angles P-C4'-P energy: -107.540 tors. eta vs tors. theta energy: -205.689 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2391.088603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.088603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.595474 (E_RNA) where: Base-Base interactions energy: -1711.005 where: short stacking energy: -695.096 Base-Backbone interact. energy: -1.995 local terms energy: -681.595356 where: bonds (distance) C4'-P energy: -110.310 bonds (distance) P-C4' energy: -109.609 flat angles C4'-P-C4' energy: -152.730 flat angles P-C4'-P energy: -94.617 tors. eta vs tors. theta energy: -214.329 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: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2352.078603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.078603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.795587 (E_RNA) where: Base-Base interactions energy: -1664.092 where: short stacking energy: -691.896 Base-Backbone interact. energy: 5.759 local terms energy: -697.462906 where: bonds (distance) C4'-P energy: -119.317 bonds (distance) P-C4' energy: -129.643 flat angles C4'-P-C4' energy: -151.034 flat angles P-C4'-P energy: -96.469 tors. eta vs tors. theta energy: -200.999 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2285.611644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.611644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.195931 (E_RNA) where: Base-Base interactions energy: -1654.517 where: short stacking energy: -664.836 Base-Backbone interact. energy: -1.916 local terms energy: -632.763160 where: bonds (distance) C4'-P energy: -94.772 bonds (distance) P-C4' energy: -120.876 flat angles C4'-P-C4' energy: -131.105 flat angles P-C4'-P energy: -83.324 tors. eta vs tors. theta energy: -202.686 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2231.229050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.229050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.832880 (E_RNA) where: Base-Base interactions energy: -1619.485 where: short stacking energy: -654.208 Base-Backbone interact. energy: -1.521 local terms energy: -613.826638 where: bonds (distance) C4'-P energy: -102.644 bonds (distance) P-C4' energy: -104.544 flat angles C4'-P-C4' energy: -128.584 flat angles P-C4'-P energy: -83.616 tors. eta vs tors. theta energy: -194.438 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -2150.390467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.390467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.852702 (E_RNA) where: Base-Base interactions energy: -1556.323 where: short stacking energy: -621.229 Base-Backbone interact. energy: -1.018 local terms energy: -597.511282 where: bonds (distance) C4'-P energy: -92.481 bonds (distance) P-C4' energy: -104.683 flat angles C4'-P-C4' energy: -129.867 flat angles P-C4'-P energy: -88.089 tors. eta vs tors. theta energy: -182.391 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -2142.339594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.339594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.046661 (E_RNA) where: Base-Base interactions energy: -1557.409 where: short stacking energy: -632.729 Base-Backbone interact. energy: -2.066 local terms energy: -593.572219 where: bonds (distance) C4'-P energy: -95.126 bonds (distance) P-C4' energy: -104.864 flat angles C4'-P-C4' energy: -129.414 flat angles P-C4'-P energy: -73.489 tors. eta vs tors. theta energy: -190.679 Dist. restrs. and SS energy: 10.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -2016.852583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.852583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.695179 (E_RNA) where: Base-Base interactions energy: -1483.497 where: short stacking energy: -585.702 Base-Backbone interact. energy: -0.878 local terms energy: -538.320049 where: bonds (distance) C4'-P energy: -82.318 bonds (distance) P-C4' energy: -99.383 flat angles C4'-P-C4' energy: -122.238 flat angles P-C4'-P energy: -67.810 tors. eta vs tors. theta energy: -166.571 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: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2579.356770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.356770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.999674 (E_RNA) where: Base-Base interactions energy: -1839.234 where: short stacking energy: -768.422 Base-Backbone interact. energy: -0.485 local terms energy: -747.280635 where: bonds (distance) C4'-P energy: -131.501 bonds (distance) P-C4' energy: -140.872 flat angles C4'-P-C4' energy: -151.453 flat angles P-C4'-P energy: -99.590 tors. eta vs tors. theta energy: -223.865 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: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2505.916425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.916425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.685372 (E_RNA) where: Base-Base interactions energy: -1773.782 where: short stacking energy: -738.647 Base-Backbone interact. energy: -1.616 local terms energy: -733.286886 where: bonds (distance) C4'-P energy: -129.276 bonds (distance) P-C4' energy: -133.573 flat angles C4'-P-C4' energy: -146.785 flat angles P-C4'-P energy: -100.661 tors. eta vs tors. theta energy: -222.991 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2461.208372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.208372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.778698 (E_RNA) where: Base-Base interactions energy: -1772.603 where: short stacking energy: -729.920 Base-Backbone interact. energy: -2.979 local terms energy: -687.196326 where: bonds (distance) C4'-P energy: -113.892 bonds (distance) P-C4' energy: -124.159 flat angles C4'-P-C4' energy: -143.896 flat angles P-C4'-P energy: -97.575 tors. eta vs tors. theta energy: -207.675 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2411.199012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.199012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.942193 (E_RNA) where: Base-Base interactions energy: -1738.801 where: short stacking energy: -714.792 Base-Backbone interact. energy: -1.656 local terms energy: -673.485180 where: bonds (distance) C4'-P energy: -121.532 bonds (distance) P-C4' energy: -115.331 flat angles C4'-P-C4' energy: -132.477 flat angles P-C4'-P energy: -96.229 tors. eta vs tors. theta energy: -207.916 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: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -2321.725240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.725240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.608288 (E_RNA) where: Base-Base interactions energy: -1668.510 where: short stacking energy: -667.888 Base-Backbone interact. energy: -2.784 local terms energy: -654.314343 where: bonds (distance) C4'-P energy: -120.964 bonds (distance) P-C4' energy: -110.593 flat angles C4'-P-C4' energy: -134.886 flat angles P-C4'-P energy: -88.660 tors. eta vs tors. theta energy: -199.212 Dist. restrs. and SS energy: 3.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2295.857091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.857091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.095322 (E_RNA) where: Base-Base interactions energy: -1645.227 where: short stacking energy: -671.045 Base-Backbone interact. energy: -1.256 local terms energy: -652.612080 where: bonds (distance) C4'-P energy: -113.758 bonds (distance) P-C4' energy: -110.003 flat angles C4'-P-C4' energy: -142.747 flat angles P-C4'-P energy: -77.363 tors. eta vs tors. theta energy: -208.741 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2225.855908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.855908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.826499 (E_RNA) where: Base-Base interactions energy: -1620.508 where: short stacking energy: -663.051 Base-Backbone interact. energy: -0.430 local terms energy: -609.888625 where: bonds (distance) C4'-P energy: -105.904 bonds (distance) P-C4' energy: -114.694 flat angles C4'-P-C4' energy: -115.304 flat angles P-C4'-P energy: -80.028 tors. eta vs tors. theta energy: -193.959 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -2185.261082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.261082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.005257 (E_RNA) where: Base-Base interactions energy: -1609.654 where: short stacking energy: -678.612 Base-Backbone interact. energy: 0.900 local terms energy: -584.251403 where: bonds (distance) C4'-P energy: -113.835 bonds (distance) P-C4' energy: -85.125 flat angles C4'-P-C4' energy: -133.340 flat angles P-C4'-P energy: -67.896 tors. eta vs tors. theta energy: -184.056 Dist. restrs. and SS energy: 7.744 (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: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -2085.989023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.989023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.355909 (E_RNA) where: Base-Base interactions energy: -1499.128 where: short stacking energy: -607.515 Base-Backbone interact. energy: 0.275 local terms energy: -595.503646 where: bonds (distance) C4'-P energy: -97.199 bonds (distance) P-C4' energy: -103.614 flat angles C4'-P-C4' energy: -138.722 flat angles P-C4'-P energy: -76.472 tors. eta vs tors. theta energy: -179.497 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -2040.150733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.150733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.358457 (E_RNA) where: Base-Base interactions energy: -1461.915 where: short stacking energy: -589.380 Base-Backbone interact. energy: -2.625 local terms energy: -580.818036 where: bonds (distance) C4'-P energy: -99.053 bonds (distance) P-C4' energy: -93.227 flat angles C4'-P-C4' energy: -123.430 flat angles P-C4'-P energy: -87.586 tors. eta vs tors. theta energy: -177.522 Dist. restrs. and SS energy: 5.208 (S_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: -2585.549954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.549954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.926767 (E_RNA) where: Base-Base interactions energy: -1856.908 where: short stacking energy: -752.011 Base-Backbone interact. energy: 0.139 local terms energy: -736.158174 where: bonds (distance) C4'-P energy: -121.898 bonds (distance) P-C4' energy: -132.430 flat angles C4'-P-C4' energy: -151.895 flat angles P-C4'-P energy: -106.859 tors. eta vs tors. theta energy: -223.076 Dist. restrs. and SS energy: 7.377 (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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2519.455133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.455133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.372574 (E_RNA) where: Base-Base interactions energy: -1785.901 where: short stacking energy: -744.712 Base-Backbone interact. energy: -0.899 local terms energy: -736.572883 where: bonds (distance) C4'-P energy: -133.544 bonds (distance) P-C4' energy: -129.896 flat angles C4'-P-C4' energy: -150.820 flat angles P-C4'-P energy: -106.703 tors. eta vs tors. theta energy: -215.609 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: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2455.874729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.874729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.187529 (E_RNA) where: Base-Base interactions energy: -1746.202 where: short stacking energy: -725.319 Base-Backbone interact. energy: -0.486 local terms energy: -711.499879 where: bonds (distance) C4'-P energy: -126.641 bonds (distance) P-C4' energy: -118.850 flat angles C4'-P-C4' energy: -148.548 flat angles P-C4'-P energy: -111.960 tors. eta vs tors. theta energy: -205.501 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: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2393.212096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.212096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.784593 (E_RNA) where: Base-Base interactions energy: -1707.784 where: short stacking energy: -716.795 Base-Backbone interact. energy: 2.183 local terms energy: -690.182888 where: bonds (distance) C4'-P energy: -118.239 bonds (distance) P-C4' energy: -130.361 flat angles C4'-P-C4' energy: -139.084 flat angles P-C4'-P energy: -92.070 tors. eta vs tors. theta energy: -210.429 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2326.693100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.693100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.492828 (E_RNA) where: Base-Base interactions energy: -1680.220 where: short stacking energy: -687.497 Base-Backbone interact. energy: -1.214 local terms energy: -648.058936 where: bonds (distance) C4'-P energy: -117.614 bonds (distance) P-C4' energy: -105.473 flat angles C4'-P-C4' energy: -133.858 flat angles P-C4'-P energy: -97.545 tors. eta vs tors. theta energy: -193.569 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2307.188219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.188219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.278231 (E_RNA) where: Base-Base interactions energy: -1686.398 where: short stacking energy: -714.199 Base-Backbone interact. energy: -2.572 local terms energy: -621.308656 where: bonds (distance) C4'-P energy: -102.504 bonds (distance) P-C4' energy: -103.335 flat angles C4'-P-C4' energy: -130.681 flat angles P-C4'-P energy: -78.569 tors. eta vs tors. theta energy: -206.220 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -2218.618734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.618734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.049673 (E_RNA) where: Base-Base interactions energy: -1594.174 where: short stacking energy: -652.143 Base-Backbone interact. energy: 0.947 local terms energy: -630.823297 where: bonds (distance) C4'-P energy: -112.466 bonds (distance) P-C4' energy: -106.562 flat angles C4'-P-C4' energy: -136.827 flat angles P-C4'-P energy: -87.211 tors. eta vs tors. theta energy: -187.757 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -2145.697035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.697035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.615741 (E_RNA) where: Base-Base interactions energy: -1541.286 where: short stacking energy: -631.533 Base-Backbone interact. energy: -2.047 local terms energy: -610.283215 where: bonds (distance) C4'-P energy: -102.255 bonds (distance) P-C4' energy: -116.372 flat angles C4'-P-C4' energy: -138.698 flat angles P-C4'-P energy: -76.216 tors. eta vs tors. theta energy: -176.742 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -2092.200046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.200046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.445589 (E_RNA) where: Base-Base interactions energy: -1510.544 where: short stacking energy: -633.515 Base-Backbone interact. energy: -0.998 local terms energy: -588.903176 where: bonds (distance) C4'-P energy: -92.631 bonds (distance) P-C4' energy: -99.668 flat angles C4'-P-C4' energy: -136.607 flat angles P-C4'-P energy: -80.162 tors. eta vs tors. theta energy: -179.836 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -2021.813930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.813930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.060201 (E_RNA) where: Base-Base interactions energy: -1472.850 where: short stacking energy: -584.085 Base-Backbone interact. energy: 7.412 local terms energy: -563.622207 where: bonds (distance) C4'-P energy: -102.468 bonds (distance) P-C4' energy: -104.779 flat angles C4'-P-C4' energy: -122.170 flat angles P-C4'-P energy: -62.999 tors. eta vs tors. theta energy: -171.206 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2567.242346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.242346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.998603 (E_RNA) where: Base-Base interactions energy: -1830.934 where: short stacking energy: -776.740 Base-Backbone interact. energy: -1.955 local terms energy: -742.110014 where: bonds (distance) C4'-P energy: -117.147 bonds (distance) P-C4' energy: -135.691 flat angles C4'-P-C4' energy: -155.044 flat angles P-C4'-P energy: -111.711 tors. eta vs tors. theta energy: -222.518 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: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2547.584219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.584219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.762668 (E_RNA) where: Base-Base interactions energy: -1837.579 where: short stacking energy: -758.104 Base-Backbone interact. energy: -2.408 local terms energy: -710.775844 where: bonds (distance) C4'-P energy: -117.956 bonds (distance) P-C4' energy: -129.334 flat angles C4'-P-C4' energy: -149.537 flat angles P-C4'-P energy: -89.534 tors. eta vs tors. theta energy: -224.415 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2471.201293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.201293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.943967 (E_RNA) where: Base-Base interactions energy: -1766.843 where: short stacking energy: -749.653 Base-Backbone interact. energy: -2.941 local terms energy: -704.159307 where: bonds (distance) C4'-P energy: -125.625 bonds (distance) P-C4' energy: -121.103 flat angles C4'-P-C4' energy: -153.803 flat angles P-C4'-P energy: -88.915 tors. eta vs tors. theta energy: -214.713 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: 132 Temperature: 1.050000 Total energy: -2391.360893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.360893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.447733 (E_RNA) where: Base-Base interactions energy: -1711.547 where: short stacking energy: -708.442 Base-Backbone interact. energy: -3.475 local terms energy: -677.425546 where: bonds (distance) C4'-P energy: -101.584 bonds (distance) P-C4' energy: -125.571 flat angles C4'-P-C4' energy: -140.498 flat angles P-C4'-P energy: -98.501 tors. eta vs tors. theta energy: -211.271 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2332.809097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.809097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.607542 (E_RNA) where: Base-Base interactions energy: -1678.202 where: short stacking energy: -693.502 Base-Backbone interact. energy: -2.242 local terms energy: -656.163463 where: bonds (distance) C4'-P energy: -126.830 bonds (distance) P-C4' energy: -116.750 flat angles C4'-P-C4' energy: -140.029 flat angles P-C4'-P energy: -72.701 tors. eta vs tors. theta energy: -199.854 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: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2346.542644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.542644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.440218 (E_RNA) where: Base-Base interactions energy: -1693.587 where: short stacking energy: -711.735 Base-Backbone interact. energy: -2.000 local terms energy: -652.853187 where: bonds (distance) C4'-P energy: -105.996 bonds (distance) P-C4' energy: -115.049 flat angles C4'-P-C4' energy: -139.120 flat angles P-C4'-P energy: -90.141 tors. eta vs tors. theta energy: -202.547 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2231.713366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.713366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.128067 (E_RNA) where: Base-Base interactions energy: -1630.893 where: short stacking energy: -676.793 Base-Backbone interact. energy: -1.167 local terms energy: -604.068272 where: bonds (distance) C4'-P energy: -110.051 bonds (distance) P-C4' energy: -110.050 flat angles C4'-P-C4' energy: -125.325 flat angles P-C4'-P energy: -69.441 tors. eta vs tors. theta energy: -189.202 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -2159.146376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.146376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.364376 (E_RNA) where: Base-Base interactions energy: -1561.876 where: short stacking energy: -663.551 Base-Backbone interact. energy: -0.358 local terms energy: -599.130768 where: bonds (distance) C4'-P energy: -96.380 bonds (distance) P-C4' energy: -99.531 flat angles C4'-P-C4' energy: -127.541 flat angles P-C4'-P energy: -86.545 tors. eta vs tors. theta energy: -189.134 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -2093.423318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.423318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.234636 (E_RNA) where: Base-Base interactions energy: -1512.040 where: short stacking energy: -615.151 Base-Backbone interact. energy: 2.881 local terms energy: -593.075170 where: bonds (distance) C4'-P energy: -114.582 bonds (distance) P-C4' energy: -102.133 flat angles C4'-P-C4' energy: -118.607 flat angles P-C4'-P energy: -77.021 tors. eta vs tors. theta energy: -180.732 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -2018.207732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.207732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.657437 (E_RNA) where: Base-Base interactions energy: -1457.216 where: short stacking energy: -563.667 Base-Backbone interact. energy: -1.564 local terms energy: -563.876771 where: bonds (distance) C4'-P energy: -96.868 bonds (distance) P-C4' energy: -90.695 flat angles C4'-P-C4' energy: -125.252 flat angles P-C4'-P energy: -86.832 tors. eta vs tors. theta energy: -164.230 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2598.204310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.204310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.167062 (E_RNA) where: Base-Base interactions energy: -1852.543 where: short stacking energy: -756.050 Base-Backbone interact. energy: -4.290 local terms energy: -748.333646 where: bonds (distance) C4'-P energy: -125.863 bonds (distance) P-C4' energy: -136.734 flat angles C4'-P-C4' energy: -166.783 flat angles P-C4'-P energy: -100.530 tors. eta vs tors. theta energy: -218.424 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2468.093443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.093443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.873871 (E_RNA) where: Base-Base interactions energy: -1759.059 where: short stacking energy: -736.967 Base-Backbone interact. energy: -0.338 local terms energy: -714.476964 where: bonds (distance) C4'-P energy: -122.252 bonds (distance) P-C4' energy: -127.899 flat angles C4'-P-C4' energy: -146.038 flat angles P-C4'-P energy: -106.363 tors. eta vs tors. theta energy: -211.925 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: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2482.284734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.284734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.732513 (E_RNA) where: Base-Base interactions energy: -1769.315 where: short stacking energy: -712.705 Base-Backbone interact. energy: -3.434 local terms energy: -711.982992 where: bonds (distance) C4'-P energy: -121.908 bonds (distance) P-C4' energy: -131.925 flat angles C4'-P-C4' energy: -146.662 flat angles P-C4'-P energy: -104.883 tors. eta vs tors. theta energy: -206.605 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: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2405.759336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.759336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.596618 (E_RNA) where: Base-Base interactions energy: -1711.499 where: short stacking energy: -703.449 Base-Backbone interact. energy: -2.117 local terms energy: -693.980795 where: bonds (distance) C4'-P energy: -121.707 bonds (distance) P-C4' energy: -116.883 flat angles C4'-P-C4' energy: -147.619 flat angles P-C4'-P energy: -93.820 tors. eta vs tors. theta energy: -213.952 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2290.038898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.038898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.888727 (E_RNA) where: Base-Base interactions energy: -1626.963 where: short stacking energy: -675.996 Base-Backbone interact. energy: -2.296 local terms energy: -663.629767 where: bonds (distance) C4'-P energy: -118.571 bonds (distance) P-C4' energy: -124.808 flat angles C4'-P-C4' energy: -145.934 flat angles P-C4'-P energy: -81.719 tors. eta vs tors. theta energy: -192.598 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2309.979126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.979126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.067433 (E_RNA) where: Base-Base interactions energy: -1647.890 where: short stacking energy: -690.128 Base-Backbone interact. energy: -1.216 local terms energy: -663.961605 where: bonds (distance) C4'-P energy: -100.065 bonds (distance) P-C4' energy: -121.466 flat angles C4'-P-C4' energy: -147.885 flat angles P-C4'-P energy: -96.008 tors. eta vs tors. theta energy: -198.536 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2222.704024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.704024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.204295 (E_RNA) where: Base-Base interactions energy: -1605.067 where: short stacking energy: -651.513 Base-Backbone interact. energy: 4.101 local terms energy: -628.237934 where: bonds (distance) C4'-P energy: -113.656 bonds (distance) P-C4' energy: -121.481 flat angles C4'-P-C4' energy: -133.987 flat angles P-C4'-P energy: -61.923 tors. eta vs tors. theta energy: -197.191 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -2154.595300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.595300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.477870 (E_RNA) where: Base-Base interactions energy: -1558.093 where: short stacking energy: -652.587 Base-Backbone interact. energy: -1.778 local terms energy: -599.607375 where: bonds (distance) C4'-P energy: -121.410 bonds (distance) P-C4' energy: -85.831 flat angles C4'-P-C4' energy: -131.272 flat angles P-C4'-P energy: -70.188 tors. eta vs tors. theta energy: -190.906 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -2095.505198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.505198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.164001 (E_RNA) where: Base-Base interactions energy: -1517.280 where: short stacking energy: -638.263 Base-Backbone interact. energy: -2.786 local terms energy: -583.098401 where: bonds (distance) C4'-P energy: -105.424 bonds (distance) P-C4' energy: -91.374 flat angles C4'-P-C4' energy: -127.880 flat angles P-C4'-P energy: -68.351 tors. eta vs tors. theta energy: -190.069 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1972.790007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.790007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.031748 (E_RNA) where: Base-Base interactions energy: -1472.781 where: short stacking energy: -586.243 Base-Backbone interact. energy: -0.004 local terms energy: -509.246103 where: bonds (distance) C4'-P energy: -93.884 bonds (distance) P-C4' energy: -69.972 flat angles C4'-P-C4' energy: -110.373 flat angles P-C4'-P energy: -79.466 tors. eta vs tors. theta energy: -155.551 Dist. restrs. and SS energy: 9.242 (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: 134 Temperature: 0.900000 Total energy: -2579.223949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.223949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.020053 (E_RNA) where: Base-Base interactions energy: -1838.548 where: short stacking energy: -762.257 Base-Backbone interact. energy: -0.843 local terms energy: -747.629712 where: bonds (distance) C4'-P energy: -129.025 bonds (distance) P-C4' energy: -134.808 flat angles C4'-P-C4' energy: -150.499 flat angles P-C4'-P energy: -117.981 tors. eta vs tors. theta energy: -215.317 Dist. restrs. and SS energy: 7.796 (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: 134 Temperature: 0.950000 Total energy: -2470.037152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.037152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.263583 (E_RNA) where: Base-Base interactions energy: -1751.307 where: short stacking energy: -717.044 Base-Backbone interact. energy: 0.861 local terms energy: -721.817187 where: bonds (distance) C4'-P energy: -125.141 bonds (distance) P-C4' energy: -140.301 flat angles C4'-P-C4' energy: -150.631 flat angles P-C4'-P energy: -104.023 tors. eta vs tors. theta energy: -201.721 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: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2461.862194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.862194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.794685 (E_RNA) where: Base-Base interactions energy: -1772.918 where: short stacking energy: -713.939 Base-Backbone interact. energy: -0.402 local terms energy: -690.473880 where: bonds (distance) C4'-P energy: -110.769 bonds (distance) P-C4' energy: -128.696 flat angles C4'-P-C4' energy: -142.209 flat angles P-C4'-P energy: -103.089 tors. eta vs tors. theta energy: -205.711 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2389.775949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.775949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.294565 (E_RNA) where: Base-Base interactions energy: -1697.984 where: short stacking energy: -707.936 Base-Backbone interact. energy: -1.020 local terms energy: -693.291004 where: bonds (distance) C4'-P energy: -121.110 bonds (distance) P-C4' energy: -120.382 flat angles C4'-P-C4' energy: -151.884 flat angles P-C4'-P energy: -96.663 tors. eta vs tors. theta energy: -203.252 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2350.445676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.445676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.394193 (E_RNA) where: Base-Base interactions energy: -1677.386 where: short stacking energy: -664.584 Base-Backbone interact. energy: -2.125 local terms energy: -674.882870 where: bonds (distance) C4'-P energy: -121.777 bonds (distance) P-C4' energy: -124.638 flat angles C4'-P-C4' energy: -147.477 flat angles P-C4'-P energy: -91.229 tors. eta vs tors. theta energy: -189.763 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: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2277.359758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.359758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.930577 (E_RNA) where: Base-Base interactions energy: -1650.128 where: short stacking energy: -676.235 Base-Backbone interact. energy: 0.190 local terms energy: -631.992543 where: bonds (distance) C4'-P energy: -101.532 bonds (distance) P-C4' energy: -105.419 flat angles C4'-P-C4' energy: -140.578 flat angles P-C4'-P energy: -87.362 tors. eta vs tors. theta energy: -197.102 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2205.050822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.050822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.108839 (E_RNA) where: Base-Base interactions energy: -1586.545 where: short stacking energy: -678.449 Base-Backbone interact. energy: -1.640 local terms energy: -623.923985 where: bonds (distance) C4'-P energy: -101.633 bonds (distance) P-C4' energy: -107.747 flat angles C4'-P-C4' energy: -131.166 flat angles P-C4'-P energy: -99.562 tors. eta vs tors. theta energy: -183.816 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -2193.881895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.881895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.306664 (E_RNA) where: Base-Base interactions energy: -1573.222 where: short stacking energy: -634.140 Base-Backbone interact. energy: 3.441 local terms energy: -629.525417 where: bonds (distance) C4'-P energy: -110.502 bonds (distance) P-C4' energy: -104.116 flat angles C4'-P-C4' energy: -138.777 flat angles P-C4'-P energy: -84.285 tors. eta vs tors. theta energy: -191.845 Dist. restrs. and SS energy: 5.425 (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: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -2094.172234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.172234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.740540 (E_RNA) where: Base-Base interactions energy: -1534.341 where: short stacking energy: -615.729 Base-Backbone interact. energy: -0.007 local terms energy: -565.392797 where: bonds (distance) C4'-P energy: -101.592 bonds (distance) P-C4' energy: -87.762 flat angles C4'-P-C4' energy: -127.998 flat angles P-C4'-P energy: -69.618 tors. eta vs tors. theta energy: -178.423 Dist. restrs. and SS energy: 5.568 (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: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -2043.797969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.797969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.094570 (E_RNA) where: Base-Base interactions energy: -1494.182 where: short stacking energy: -612.799 Base-Backbone interact. energy: 3.514 local terms energy: -556.426959 where: bonds (distance) C4'-P energy: -95.693 bonds (distance) P-C4' energy: -90.321 flat angles C4'-P-C4' energy: -123.549 flat angles P-C4'-P energy: -79.641 tors. eta vs tors. theta energy: -167.223 Dist. restrs. and SS energy: 3.297 (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: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2549.419792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.419792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.704328 (E_RNA) where: Base-Base interactions energy: -1832.142 where: short stacking energy: -742.268 Base-Backbone interact. energy: -3.069 local terms energy: -722.493076 where: bonds (distance) C4'-P energy: -114.011 bonds (distance) P-C4' energy: -128.800 flat angles C4'-P-C4' energy: -154.205 flat angles P-C4'-P energy: -100.014 tors. eta vs tors. theta energy: -225.463 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2521.555113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.555113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.009994 (E_RNA) where: Base-Base interactions energy: -1801.829 where: short stacking energy: -738.930 Base-Backbone interact. energy: 0.590 local terms energy: -723.770845 where: bonds (distance) C4'-P energy: -118.956 bonds (distance) P-C4' energy: -118.065 flat angles C4'-P-C4' energy: -160.163 flat angles P-C4'-P energy: -102.460 tors. eta vs tors. theta energy: -224.127 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2451.688489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.688489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.984534 (E_RNA) where: Base-Base interactions energy: -1752.892 where: short stacking energy: -741.279 Base-Backbone interact. energy: -4.071 local terms energy: -698.021711 where: bonds (distance) C4'-P energy: -102.439 bonds (distance) P-C4' energy: -123.794 flat angles C4'-P-C4' energy: -154.906 flat angles P-C4'-P energy: -97.585 tors. eta vs tors. theta energy: -219.298 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2405.365051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.365051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.556004 (E_RNA) where: Base-Base interactions energy: -1701.622 where: short stacking energy: -686.607 Base-Backbone interact. energy: -1.618 local terms energy: -704.315723 where: bonds (distance) C4'-P energy: -128.188 bonds (distance) P-C4' energy: -115.161 flat angles C4'-P-C4' energy: -146.197 flat angles P-C4'-P energy: -106.227 tors. eta vs tors. theta energy: -208.543 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2325.362982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.362982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.465286 (E_RNA) where: Base-Base interactions energy: -1653.868 where: short stacking energy: -692.618 Base-Backbone interact. energy: -0.069 local terms energy: -674.527643 where: bonds (distance) C4'-P energy: -120.633 bonds (distance) P-C4' energy: -121.230 flat angles C4'-P-C4' energy: -148.605 flat angles P-C4'-P energy: -81.432 tors. eta vs tors. theta energy: -202.628 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2283.686495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.686495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.744672 (E_RNA) where: Base-Base interactions energy: -1650.204 where: short stacking energy: -671.557 Base-Backbone interact. energy: -2.336 local terms energy: -637.204602 where: bonds (distance) C4'-P energy: -114.610 bonds (distance) P-C4' energy: -108.491 flat angles C4'-P-C4' energy: -136.997 flat angles P-C4'-P energy: -90.780 tors. eta vs tors. theta energy: -186.326 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2261.909247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.909247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.387764 (E_RNA) where: Base-Base interactions energy: -1633.810 where: short stacking energy: -654.942 Base-Backbone interact. energy: 0.510 local terms energy: -633.086956 where: bonds (distance) C4'-P energy: -116.406 bonds (distance) P-C4' energy: -100.892 flat angles C4'-P-C4' energy: -138.262 flat angles P-C4'-P energy: -90.279 tors. eta vs tors. theta energy: -187.248 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -2151.722600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.722600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.182356 (E_RNA) where: Base-Base interactions energy: -1543.943 where: short stacking energy: -640.654 Base-Backbone interact. energy: 5.078 local terms energy: -620.316813 where: bonds (distance) C4'-P energy: -100.491 bonds (distance) P-C4' energy: -114.113 flat angles C4'-P-C4' energy: -142.879 flat angles P-C4'-P energy: -87.866 tors. eta vs tors. theta energy: -174.967 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -2076.764042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.764042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.038067 (E_RNA) where: Base-Base interactions energy: -1527.589 where: short stacking energy: -623.478 Base-Backbone interact. energy: -3.262 local terms energy: -553.186867 where: bonds (distance) C4'-P energy: -94.621 bonds (distance) P-C4' energy: -97.243 flat angles C4'-P-C4' energy: -111.445 flat angles P-C4'-P energy: -77.990 tors. eta vs tors. theta energy: -171.889 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -2029.491901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.491901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.903501 (E_RNA) where: Base-Base interactions energy: -1482.380 where: short stacking energy: -601.619 Base-Backbone interact. energy: -1.918 local terms energy: -553.605172 where: bonds (distance) C4'-P energy: -79.239 bonds (distance) P-C4' energy: -100.707 flat angles C4'-P-C4' energy: -119.554 flat angles P-C4'-P energy: -84.246 tors. eta vs tors. theta energy: -169.860 Dist. restrs. and SS energy: 8.412 (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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2556.202649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.202649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.744087 (E_RNA) where: Base-Base interactions energy: -1838.983 where: short stacking energy: -745.077 Base-Backbone interact. energy: -0.107 local terms energy: -725.653446 where: bonds (distance) C4'-P energy: -128.839 bonds (distance) P-C4' energy: -132.391 flat angles C4'-P-C4' energy: -147.123 flat angles P-C4'-P energy: -105.036 tors. eta vs tors. theta energy: -212.265 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: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2536.128081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.128081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.364470 (E_RNA) where: Base-Base interactions energy: -1795.988 where: short stacking energy: -727.661 Base-Backbone interact. energy: -3.559 local terms energy: -740.817912 where: bonds (distance) C4'-P energy: -120.071 bonds (distance) P-C4' energy: -146.818 flat angles C4'-P-C4' energy: -149.513 flat angles P-C4'-P energy: -107.118 tors. eta vs tors. theta energy: -217.298 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2423.591117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.591117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.869832 (E_RNA) where: Base-Base interactions energy: -1747.716 where: short stacking energy: -720.632 Base-Backbone interact. energy: -0.706 local terms energy: -678.448110 where: bonds (distance) C4'-P energy: -130.319 bonds (distance) P-C4' energy: -122.985 flat angles C4'-P-C4' energy: -135.241 flat angles P-C4'-P energy: -82.141 tors. eta vs tors. theta energy: -207.763 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: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2412.163138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.163138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.283877 (E_RNA) where: Base-Base interactions energy: -1736.865 where: short stacking energy: -708.079 Base-Backbone interact. energy: -2.042 local terms energy: -677.376961 where: bonds (distance) C4'-P energy: -128.581 bonds (distance) P-C4' energy: -117.002 flat angles C4'-P-C4' energy: -138.936 flat angles P-C4'-P energy: -89.632 tors. eta vs tors. theta energy: -203.226 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2330.369007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.369007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.863678 (E_RNA) where: Base-Base interactions energy: -1676.043 where: short stacking energy: -692.770 Base-Backbone interact. energy: -3.547 local terms energy: -658.273705 where: bonds (distance) C4'-P energy: -120.302 bonds (distance) P-C4' energy: -103.798 flat angles C4'-P-C4' energy: -140.126 flat angles P-C4'-P energy: -82.879 tors. eta vs tors. theta energy: -211.169 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2306.182663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.182663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.535538 (E_RNA) where: Base-Base interactions energy: -1668.473 where: short stacking energy: -679.855 Base-Backbone interact. energy: -1.390 local terms energy: -640.672409 where: bonds (distance) C4'-P energy: -97.303 bonds (distance) P-C4' energy: -118.279 flat angles C4'-P-C4' energy: -140.969 flat angles P-C4'-P energy: -89.660 tors. eta vs tors. theta energy: -194.462 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2176.839458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.839458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.227340 (E_RNA) where: Base-Base interactions energy: -1556.248 where: short stacking energy: -643.293 Base-Backbone interact. energy: -0.977 local terms energy: -622.001673 where: bonds (distance) C4'-P energy: -102.926 bonds (distance) P-C4' energy: -101.349 flat angles C4'-P-C4' energy: -142.499 flat angles P-C4'-P energy: -87.404 tors. eta vs tors. theta energy: -187.824 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -2167.279272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.279272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.772687 (E_RNA) where: Base-Base interactions energy: -1555.466 where: short stacking energy: -629.579 Base-Backbone interact. energy: 7.399 local terms energy: -622.705028 where: bonds (distance) C4'-P energy: -89.961 bonds (distance) P-C4' energy: -115.840 flat angles C4'-P-C4' energy: -146.252 flat angles P-C4'-P energy: -89.826 tors. eta vs tors. theta energy: -180.827 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: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -2082.249782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.249782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.842128 (E_RNA) where: Base-Base interactions energy: -1504.687 where: short stacking energy: -606.821 Base-Backbone interact. energy: 1.471 local terms energy: -584.626602 where: bonds (distance) C4'-P energy: -98.002 bonds (distance) P-C4' energy: -99.815 flat angles C4'-P-C4' energy: -134.298 flat angles P-C4'-P energy: -70.878 tors. eta vs tors. theta energy: -181.633 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -2018.185894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.185894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.043148 (E_RNA) where: Base-Base interactions energy: -1482.995 where: short stacking energy: -575.879 Base-Backbone interact. energy: 3.041 local terms energy: -544.089431 where: bonds (distance) C4'-P energy: -83.051 bonds (distance) P-C4' energy: -104.882 flat angles C4'-P-C4' energy: -126.624 flat angles P-C4'-P energy: -63.929 tors. eta vs tors. theta energy: -165.602 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: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2571.394348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.394348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.946283 (E_RNA) where: Base-Base interactions energy: -1847.192 where: short stacking energy: -772.228 Base-Backbone interact. energy: 1.643 local terms energy: -734.397484 where: bonds (distance) C4'-P energy: -126.031 bonds (distance) P-C4' energy: -117.493 flat angles C4'-P-C4' energy: -149.683 flat angles P-C4'-P energy: -110.438 tors. eta vs tors. theta energy: -230.753 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2537.036997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.036997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.028576 (E_RNA) where: Base-Base interactions energy: -1817.236 where: short stacking energy: -750.535 Base-Backbone interact. energy: 0.854 local terms energy: -722.646253 where: bonds (distance) C4'-P energy: -125.687 bonds (distance) P-C4' energy: -122.416 flat angles C4'-P-C4' energy: -151.797 flat angles P-C4'-P energy: -106.168 tors. eta vs tors. theta energy: -216.579 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: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2460.034338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.034338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.371346 (E_RNA) where: Base-Base interactions energy: -1759.509 where: short stacking energy: -744.741 Base-Backbone interact. energy: -0.775 local terms energy: -704.087591 where: bonds (distance) C4'-P energy: -117.241 bonds (distance) P-C4' energy: -127.535 flat angles C4'-P-C4' energy: -143.686 flat angles P-C4'-P energy: -104.130 tors. eta vs tors. theta energy: -211.496 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: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2398.366872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.366872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.372716 (E_RNA) where: Base-Base interactions energy: -1720.388 where: short stacking energy: -712.233 Base-Backbone interact. energy: -3.190 local terms energy: -677.795114 where: bonds (distance) C4'-P energy: -111.295 bonds (distance) P-C4' energy: -114.833 flat angles C4'-P-C4' energy: -143.586 flat angles P-C4'-P energy: -108.749 tors. eta vs tors. theta energy: -199.332 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2336.879078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.879078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.840287 (E_RNA) where: Base-Base interactions energy: -1665.839 where: short stacking energy: -679.210 Base-Backbone interact. energy: -0.882 local terms energy: -675.119372 where: bonds (distance) C4'-P energy: -124.841 bonds (distance) P-C4' energy: -124.263 flat angles C4'-P-C4' energy: -145.037 flat angles P-C4'-P energy: -87.004 tors. eta vs tors. theta energy: -193.974 Dist. restrs. and SS energy: 4.961 (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: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2306.754213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.754213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.189101 (E_RNA) where: Base-Base interactions energy: -1662.412 where: short stacking energy: -684.956 Base-Backbone interact. energy: -1.647 local terms energy: -647.130171 where: bonds (distance) C4'-P energy: -102.456 bonds (distance) P-C4' energy: -117.998 flat angles C4'-P-C4' energy: -142.187 flat angles P-C4'-P energy: -90.574 tors. eta vs tors. theta energy: -193.915 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: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -2226.447995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.447995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.326333 (E_RNA) where: Base-Base interactions energy: -1616.074 where: short stacking energy: -670.092 Base-Backbone interact. energy: 4.647 local terms energy: -619.899773 where: bonds (distance) C4'-P energy: -106.770 bonds (distance) P-C4' energy: -110.481 flat angles C4'-P-C4' energy: -143.300 flat angles P-C4'-P energy: -76.335 tors. eta vs tors. theta energy: -183.014 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -2171.409601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.409601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.528794 (E_RNA) where: Base-Base interactions energy: -1556.607 where: short stacking energy: -637.345 Base-Backbone interact. energy: -1.637 local terms energy: -618.285504 where: bonds (distance) C4'-P energy: -104.682 bonds (distance) P-C4' energy: -117.773 flat angles C4'-P-C4' energy: -134.048 flat angles P-C4'-P energy: -75.788 tors. eta vs tors. theta energy: -185.994 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -2102.269268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.269268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.320029 (E_RNA) where: Base-Base interactions energy: -1522.380 where: short stacking energy: -607.706 Base-Backbone interact. energy: 5.493 local terms energy: -591.432690 where: bonds (distance) C4'-P energy: -115.606 bonds (distance) P-C4' energy: -93.839 flat angles C4'-P-C4' energy: -122.470 flat angles P-C4'-P energy: -80.405 tors. eta vs tors. theta energy: -179.113 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -2045.853005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.853005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.639836 (E_RNA) where: Base-Base interactions energy: -1501.986 where: short stacking energy: -628.324 Base-Backbone interact. energy: 5.776 local terms energy: -554.430028 where: bonds (distance) C4'-P energy: -97.794 bonds (distance) P-C4' energy: -89.133 flat angles C4'-P-C4' energy: -122.167 flat angles P-C4'-P energy: -79.604 tors. eta vs tors. theta energy: -165.732 Dist. restrs. and SS energy: 4.787 (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: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2582.142775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.142775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.385151 (E_RNA) where: Base-Base interactions energy: -1830.405 where: short stacking energy: -753.880 Base-Backbone interact. energy: -2.387 local terms energy: -750.592965 where: bonds (distance) C4'-P energy: -132.211 bonds (distance) P-C4' energy: -130.439 flat angles C4'-P-C4' energy: -150.083 flat angles P-C4'-P energy: -113.325 tors. eta vs tors. theta energy: -224.535 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2534.158676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.158676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.162590 (E_RNA) where: Base-Base interactions energy: -1828.555 where: short stacking energy: -757.838 Base-Backbone interact. energy: -0.490 local terms energy: -713.118488 where: bonds (distance) C4'-P energy: -120.596 bonds (distance) P-C4' energy: -125.151 flat angles C4'-P-C4' energy: -142.903 flat angles P-C4'-P energy: -104.992 tors. eta vs tors. theta energy: -219.476 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2448.180356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.180356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.849457 (E_RNA) where: Base-Base interactions energy: -1731.609 where: short stacking energy: -739.554 Base-Backbone interact. energy: -0.376 local terms energy: -719.863917 where: bonds (distance) C4'-P energy: -113.349 bonds (distance) P-C4' energy: -142.447 flat angles C4'-P-C4' energy: -158.714 flat angles P-C4'-P energy: -86.363 tors. eta vs tors. theta energy: -218.991 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: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2400.759813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.759813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.511302 (E_RNA) where: Base-Base interactions energy: -1729.838 where: short stacking energy: -720.717 Base-Backbone interact. energy: 0.152 local terms energy: -676.824541 where: bonds (distance) C4'-P energy: -110.393 bonds (distance) P-C4' energy: -107.430 flat angles C4'-P-C4' energy: -143.985 flat angles P-C4'-P energy: -104.788 tors. eta vs tors. theta energy: -210.229 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2363.768420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.768420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.328348 (E_RNA) where: Base-Base interactions energy: -1678.914 where: short stacking energy: -683.958 Base-Backbone interact. energy: -1.098 local terms energy: -685.315454 where: bonds (distance) C4'-P energy: -125.990 bonds (distance) P-C4' energy: -119.529 flat angles C4'-P-C4' energy: -138.342 flat angles P-C4'-P energy: -95.409 tors. eta vs tors. theta energy: -206.045 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2303.215723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.215723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.536947 (E_RNA) where: Base-Base interactions energy: -1642.648 where: short stacking energy: -680.743 Base-Backbone interact. energy: 2.130 local terms energy: -667.018899 where: bonds (distance) C4'-P energy: -102.290 bonds (distance) P-C4' energy: -126.535 flat angles C4'-P-C4' energy: -145.815 flat angles P-C4'-P energy: -85.963 tors. eta vs tors. theta energy: -206.415 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: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -2201.481083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.481083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.821834 (E_RNA) where: Base-Base interactions energy: -1575.761 where: short stacking energy: -663.141 Base-Backbone interact. energy: -1.683 local terms energy: -627.377831 where: bonds (distance) C4'-P energy: -109.217 bonds (distance) P-C4' energy: -106.626 flat angles C4'-P-C4' energy: -130.646 flat angles P-C4'-P energy: -92.643 tors. eta vs tors. theta energy: -188.246 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -2147.196601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.196601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.027067 (E_RNA) where: Base-Base interactions energy: -1559.217 where: short stacking energy: -622.086 Base-Backbone interact. energy: -1.130 local terms energy: -590.680161 where: bonds (distance) C4'-P energy: -83.340 bonds (distance) P-C4' energy: -112.830 flat angles C4'-P-C4' energy: -129.353 flat angles P-C4'-P energy: -76.950 tors. eta vs tors. theta energy: -188.207 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: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -2126.392915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.392915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.815026 (E_RNA) where: Base-Base interactions energy: -1545.105 where: short stacking energy: -641.274 Base-Backbone interact. energy: -2.186 local terms energy: -583.524629 where: bonds (distance) C4'-P energy: -108.132 bonds (distance) P-C4' energy: -106.264 flat angles C4'-P-C4' energy: -123.448 flat angles P-C4'-P energy: -63.707 tors. eta vs tors. theta energy: -181.974 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -2006.090084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.090084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.148766 (E_RNA) where: Base-Base interactions energy: -1451.784 where: short stacking energy: -591.217 Base-Backbone interact. energy: -0.652 local terms energy: -559.712676 where: bonds (distance) C4'-P energy: -100.345 bonds (distance) P-C4' energy: -106.401 flat angles C4'-P-C4' energy: -131.076 flat angles P-C4'-P energy: -59.038 tors. eta vs tors. theta energy: -162.852 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: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2553.789962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.789962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.478499 (E_RNA) where: Base-Base interactions energy: -1841.323 where: short stacking energy: -768.038 Base-Backbone interact. energy: 0.894 local terms energy: -715.049970 where: bonds (distance) C4'-P energy: -122.270 bonds (distance) P-C4' energy: -133.253 flat angles C4'-P-C4' energy: -142.241 flat angles P-C4'-P energy: -92.841 tors. eta vs tors. theta energy: -224.444 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2503.891740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.891740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.150406 (E_RNA) where: Base-Base interactions energy: -1803.907 where: short stacking energy: -753.785 Base-Backbone interact. energy: 1.632 local terms energy: -704.875249 where: bonds (distance) C4'-P energy: -116.914 bonds (distance) P-C4' energy: -119.256 flat angles C4'-P-C4' energy: -151.182 flat angles P-C4'-P energy: -107.141 tors. eta vs tors. theta energy: -210.382 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2483.729918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.729918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.568192 (E_RNA) where: Base-Base interactions energy: -1789.281 where: short stacking energy: -722.411 Base-Backbone interact. energy: -3.175 local terms energy: -700.112793 where: bonds (distance) C4'-P energy: -113.554 bonds (distance) P-C4' energy: -123.195 flat angles C4'-P-C4' energy: -152.945 flat angles P-C4'-P energy: -94.189 tors. eta vs tors. theta energy: -216.230 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: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2410.162486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.162486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.263307 (E_RNA) where: Base-Base interactions energy: -1697.910 where: short stacking energy: -722.814 Base-Backbone interact. energy: -2.247 local terms energy: -714.106435 where: bonds (distance) C4'-P energy: -117.051 bonds (distance) P-C4' energy: -132.396 flat angles C4'-P-C4' energy: -147.542 flat angles P-C4'-P energy: -95.259 tors. eta vs tors. theta energy: -221.859 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2372.063794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.063794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.914626 (E_RNA) where: Base-Base interactions energy: -1684.657 where: short stacking energy: -691.120 Base-Backbone interact. energy: -3.110 local terms energy: -686.147723 where: bonds (distance) C4'-P energy: -109.959 bonds (distance) P-C4' energy: -128.396 flat angles C4'-P-C4' energy: -151.315 flat angles P-C4'-P energy: -93.463 tors. eta vs tors. theta energy: -203.015 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -2246.893469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.893469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.033305 (E_RNA) where: Base-Base interactions energy: -1631.765 where: short stacking energy: -659.772 Base-Backbone interact. energy: -2.300 local terms energy: -614.968885 where: bonds (distance) C4'-P energy: -97.379 bonds (distance) P-C4' energy: -121.454 flat angles C4'-P-C4' energy: -127.701 flat angles P-C4'-P energy: -83.555 tors. eta vs tors. theta energy: -184.880 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: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -2203.518111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.518111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.996468 (E_RNA) where: Base-Base interactions energy: -1585.012 where: short stacking energy: -625.664 Base-Backbone interact. energy: -1.110 local terms energy: -623.874412 where: bonds (distance) C4'-P energy: -113.203 bonds (distance) P-C4' energy: -106.618 flat angles C4'-P-C4' energy: -140.050 flat angles P-C4'-P energy: -81.946 tors. eta vs tors. theta energy: -182.058 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -2199.202045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.202045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.280409 (E_RNA) where: Base-Base interactions energy: -1584.682 where: short stacking energy: -627.785 Base-Backbone interact. energy: -1.448 local terms energy: -618.150322 where: bonds (distance) C4'-P energy: -107.304 bonds (distance) P-C4' energy: -96.216 flat angles C4'-P-C4' energy: -137.923 flat angles P-C4'-P energy: -88.383 tors. eta vs tors. theta energy: -188.324 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: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -2080.485273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.485273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.836551 (E_RNA) where: Base-Base interactions energy: -1493.283 where: short stacking energy: -599.254 Base-Backbone interact. energy: -0.973 local terms energy: -589.580412 where: bonds (distance) C4'-P energy: -105.589 bonds (distance) P-C4' energy: -110.381 flat angles C4'-P-C4' energy: -135.190 flat angles P-C4'-P energy: -76.260 tors. eta vs tors. theta energy: -162.160 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: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -2107.546229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.546229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.423094 (E_RNA) where: Base-Base interactions energy: -1532.895 where: short stacking energy: -624.334 Base-Backbone interact. energy: -0.678 local terms energy: -579.849879 where: bonds (distance) C4'-P energy: -102.905 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -121.437 flat angles P-C4'-P energy: -76.017 tors. eta vs tors. theta energy: -171.238 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: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2538.239333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.239333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.921167 (E_RNA) where: Base-Base interactions energy: -1797.634 where: short stacking energy: -753.651 Base-Backbone interact. energy: -5.580 local terms energy: -739.706873 where: bonds (distance) C4'-P energy: -128.141 bonds (distance) P-C4' energy: -137.443 flat angles C4'-P-C4' energy: -142.684 flat angles P-C4'-P energy: -112.370 tors. eta vs tors. theta energy: -219.068 Dist. restrs. and SS energy: 4.682 (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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2514.126345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.126345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.756335 (E_RNA) where: Base-Base interactions energy: -1820.615 where: short stacking energy: -749.803 Base-Backbone interact. energy: -2.806 local terms energy: -694.334705 where: bonds (distance) C4'-P energy: -113.885 bonds (distance) P-C4' energy: -118.891 flat angles C4'-P-C4' energy: -149.504 flat angles P-C4'-P energy: -99.481 tors. eta vs tors. theta energy: -212.574 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2479.654813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.654813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.608945 (E_RNA) where: Base-Base interactions energy: -1768.840 where: short stacking energy: -732.358 Base-Backbone interact. energy: -2.757 local terms energy: -716.011452 where: bonds (distance) C4'-P energy: -125.491 bonds (distance) P-C4' energy: -122.783 flat angles C4'-P-C4' energy: -146.705 flat angles P-C4'-P energy: -98.918 tors. eta vs tors. theta energy: -222.114 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2384.046044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.046044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.276598 (E_RNA) where: Base-Base interactions energy: -1706.197 where: short stacking energy: -714.643 Base-Backbone interact. energy: -1.567 local terms energy: -679.512817 where: bonds (distance) C4'-P energy: -117.739 bonds (distance) P-C4' energy: -117.166 flat angles C4'-P-C4' energy: -148.393 flat angles P-C4'-P energy: -91.327 tors. eta vs tors. theta energy: -204.888 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2374.865544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.865544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.999370 (E_RNA) where: Base-Base interactions energy: -1732.945 where: short stacking energy: -708.524 Base-Backbone interact. energy: 1.017 local terms energy: -648.071392 where: bonds (distance) C4'-P energy: -101.820 bonds (distance) P-C4' energy: -112.825 flat angles C4'-P-C4' energy: -144.888 flat angles P-C4'-P energy: -88.787 tors. eta vs tors. theta energy: -199.751 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2268.691534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.691534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.384236 (E_RNA) where: Base-Base interactions energy: -1637.566 where: short stacking energy: -690.276 Base-Backbone interact. energy: -1.625 local terms energy: -635.193243 where: bonds (distance) C4'-P energy: -103.094 bonds (distance) P-C4' energy: -109.609 flat angles C4'-P-C4' energy: -137.390 flat angles P-C4'-P energy: -86.738 tors. eta vs tors. theta energy: -198.362 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2229.542625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.542625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.714003 (E_RNA) where: Base-Base interactions energy: -1617.690 where: short stacking energy: -646.727 Base-Backbone interact. energy: -2.152 local terms energy: -615.872254 where: bonds (distance) C4'-P energy: -86.065 bonds (distance) P-C4' energy: -115.260 flat angles C4'-P-C4' energy: -136.581 flat angles P-C4'-P energy: -82.968 tors. eta vs tors. theta energy: -194.998 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -2156.913388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.913388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.294374 (E_RNA) where: Base-Base interactions energy: -1570.836 where: short stacking energy: -646.660 Base-Backbone interact. energy: 0.537 local terms energy: -590.996108 where: bonds (distance) C4'-P energy: -95.330 bonds (distance) P-C4' energy: -107.414 flat angles C4'-P-C4' energy: -118.235 flat angles P-C4'-P energy: -78.034 tors. eta vs tors. theta energy: -191.982 Dist. restrs. and SS energy: 4.381 (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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -2084.717420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.717420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.275216 (E_RNA) where: Base-Base interactions energy: -1529.980 where: short stacking energy: -630.281 Base-Backbone interact. energy: -1.630 local terms energy: -562.665247 where: bonds (distance) C4'-P energy: -101.328 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -138.172 flat angles P-C4'-P energy: -83.849 tors. eta vs tors. theta energy: -172.072 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -2044.414879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.414879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.225916 (E_RNA) where: Base-Base interactions energy: -1488.923 where: short stacking energy: -601.569 Base-Backbone interact. energy: 0.046 local terms energy: -567.348919 where: bonds (distance) C4'-P energy: -102.046 bonds (distance) P-C4' energy: -96.104 flat angles C4'-P-C4' energy: -124.096 flat angles P-C4'-P energy: -74.950 tors. eta vs tors. theta energy: -170.152 Dist. restrs. and SS energy: 11.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2563.416869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.416869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.671724 (E_RNA) where: Base-Base interactions energy: -1848.178 where: short stacking energy: -775.807 Base-Backbone interact. energy: -3.601 local terms energy: -714.892958 where: bonds (distance) C4'-P energy: -116.561 bonds (distance) P-C4' energy: -122.512 flat angles C4'-P-C4' energy: -156.609 flat angles P-C4'-P energy: -99.777 tors. eta vs tors. theta energy: -219.434 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2507.163463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.163463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.169569 (E_RNA) where: Base-Base interactions energy: -1790.411 where: short stacking energy: -730.640 Base-Backbone interact. energy: -1.607 local terms energy: -721.151640 where: bonds (distance) C4'-P energy: -130.255 bonds (distance) P-C4' energy: -122.161 flat angles C4'-P-C4' energy: -147.098 flat angles P-C4'-P energy: -101.519 tors. eta vs tors. theta energy: -220.118 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2463.643541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.643541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.536969 (E_RNA) where: Base-Base interactions energy: -1792.733 where: short stacking energy: -753.829 Base-Backbone interact. energy: 0.028 local terms energy: -673.832097 where: bonds (distance) C4'-P energy: -99.018 bonds (distance) P-C4' energy: -127.432 flat angles C4'-P-C4' energy: -144.257 flat angles P-C4'-P energy: -101.654 tors. eta vs tors. theta energy: -201.471 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: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2357.822040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.822040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.457747 (E_RNA) where: Base-Base interactions energy: -1705.526 where: short stacking energy: -698.517 Base-Backbone interact. energy: -3.965 local terms energy: -649.966095 where: bonds (distance) C4'-P energy: -119.630 bonds (distance) P-C4' energy: -114.882 flat angles C4'-P-C4' energy: -127.739 flat angles P-C4'-P energy: -85.067 tors. eta vs tors. theta energy: -202.648 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2363.813701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.813701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.976442 (E_RNA) where: Base-Base interactions energy: -1679.458 where: short stacking energy: -732.992 Base-Backbone interact. energy: 0.714 local terms energy: -688.232633 where: bonds (distance) C4'-P energy: -110.810 bonds (distance) P-C4' energy: -108.936 flat angles C4'-P-C4' energy: -148.008 flat angles P-C4'-P energy: -106.967 tors. eta vs tors. theta energy: -213.511 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2243.082473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.082473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.329356 (E_RNA) where: Base-Base interactions energy: -1633.167 where: short stacking energy: -668.849 Base-Backbone interact. energy: -1.476 local terms energy: -611.686652 where: bonds (distance) C4'-P energy: -115.818 bonds (distance) P-C4' energy: -110.517 flat angles C4'-P-C4' energy: -112.649 flat angles P-C4'-P energy: -84.213 tors. eta vs tors. theta energy: -188.489 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -2233.403038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.403038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.315054 (E_RNA) where: Base-Base interactions energy: -1634.994 where: short stacking energy: -663.002 Base-Backbone interact. energy: 5.850 local terms energy: -613.171075 where: bonds (distance) C4'-P energy: -105.540 bonds (distance) P-C4' energy: -113.852 flat angles C4'-P-C4' energy: -118.586 flat angles P-C4'-P energy: -90.087 tors. eta vs tors. theta energy: -185.107 Dist. restrs. and SS energy: 8.912 (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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -2166.587801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.587801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.271620 (E_RNA) where: Base-Base interactions energy: -1567.247 where: short stacking energy: -628.017 Base-Backbone interact. energy: -1.443 local terms energy: -605.581437 where: bonds (distance) C4'-P energy: -110.678 bonds (distance) P-C4' energy: -96.524 flat angles C4'-P-C4' energy: -137.170 flat angles P-C4'-P energy: -86.860 tors. eta vs tors. theta energy: -174.350 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -2055.558962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.558962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.153683 (E_RNA) where: Base-Base interactions energy: -1494.949 where: short stacking energy: -633.627 Base-Backbone interact. energy: 7.017 local terms energy: -579.222246 where: bonds (distance) C4'-P energy: -108.088 bonds (distance) P-C4' energy: -92.657 flat angles C4'-P-C4' energy: -117.561 flat angles P-C4'-P energy: -76.590 tors. eta vs tors. theta energy: -184.326 Dist. restrs. and SS energy: 11.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -2044.917389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.917389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.989470 (E_RNA) where: Base-Base interactions energy: -1488.175 where: short stacking energy: -600.769 Base-Backbone interact. energy: 7.687 local terms energy: -574.501952 where: bonds (distance) C4'-P energy: -101.740 bonds (distance) P-C4' energy: -89.552 flat angles C4'-P-C4' energy: -124.621 flat angles P-C4'-P energy: -80.422 tors. eta vs tors. theta energy: -178.166 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2574.121150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.121150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.017566 (E_RNA) where: Base-Base interactions energy: -1861.550 where: short stacking energy: -760.286 Base-Backbone interact. energy: -2.198 local terms energy: -712.269544 where: bonds (distance) C4'-P energy: -115.836 bonds (distance) P-C4' energy: -134.242 flat angles C4'-P-C4' energy: -142.867 flat angles P-C4'-P energy: -99.905 tors. eta vs tors. theta energy: -219.419 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: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2513.269699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.269699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.219869 (E_RNA) where: Base-Base interactions energy: -1784.862 where: short stacking energy: -749.417 Base-Backbone interact. energy: -1.141 local terms energy: -731.215924 where: bonds (distance) C4'-P energy: -132.838 bonds (distance) P-C4' energy: -130.702 flat angles C4'-P-C4' energy: -148.006 flat angles P-C4'-P energy: -100.835 tors. eta vs tors. theta energy: -218.836 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2437.898403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.898403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.318546 (E_RNA) where: Base-Base interactions energy: -1745.159 where: short stacking energy: -728.807 Base-Backbone interact. energy: -2.335 local terms energy: -692.824225 where: bonds (distance) C4'-P energy: -122.110 bonds (distance) P-C4' energy: -132.284 flat angles C4'-P-C4' energy: -143.646 flat angles P-C4'-P energy: -89.982 tors. eta vs tors. theta energy: -204.802 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2394.029140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.029140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.211674 (E_RNA) where: Base-Base interactions energy: -1714.035 where: short stacking energy: -719.082 Base-Backbone interact. energy: -2.399 local terms energy: -679.777678 where: bonds (distance) C4'-P energy: -117.789 bonds (distance) P-C4' energy: -116.699 flat angles C4'-P-C4' energy: -149.121 flat angles P-C4'-P energy: -95.047 tors. eta vs tors. theta energy: -201.121 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2348.477099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.477099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.237261 (E_RNA) where: Base-Base interactions energy: -1672.796 where: short stacking energy: -682.819 Base-Backbone interact. energy: -3.550 local terms energy: -675.891107 where: bonds (distance) C4'-P energy: -112.125 bonds (distance) P-C4' energy: -118.560 flat angles C4'-P-C4' energy: -137.583 flat angles P-C4'-P energy: -102.855 tors. eta vs tors. theta energy: -204.768 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: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2277.271734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.271734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.192501 (E_RNA) where: Base-Base interactions energy: -1624.008 where: short stacking energy: -669.293 Base-Backbone interact. energy: -2.604 local terms energy: -656.580559 where: bonds (distance) C4'-P energy: -117.063 bonds (distance) P-C4' energy: -121.818 flat angles C4'-P-C4' energy: -126.374 flat angles P-C4'-P energy: -97.583 tors. eta vs tors. theta energy: -193.742 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2221.212159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.212159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.649008 (E_RNA) where: Base-Base interactions energy: -1614.886 where: short stacking energy: -672.645 Base-Backbone interact. energy: -0.153 local terms energy: -615.609991 where: bonds (distance) C4'-P energy: -92.744 bonds (distance) P-C4' energy: -118.102 flat angles C4'-P-C4' energy: -135.865 flat angles P-C4'-P energy: -73.521 tors. eta vs tors. theta energy: -195.378 Dist. restrs. and SS energy: 9.437 (S_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: 142 Temperature: 1.250000 Total energy: -2140.798231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.798231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.994052 (E_RNA) where: Base-Base interactions energy: -1542.420 where: short stacking energy: -641.102 Base-Backbone interact. energy: -1.150 local terms energy: -604.424080 where: bonds (distance) C4'-P energy: -106.873 bonds (distance) P-C4' energy: -97.212 flat angles C4'-P-C4' energy: -134.063 flat angles P-C4'-P energy: -81.337 tors. eta vs tors. theta energy: -184.939 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -2084.458039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.458039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.279404 (E_RNA) where: Base-Base interactions energy: -1491.725 where: short stacking energy: -598.563 Base-Backbone interact. energy: -1.593 local terms energy: -595.961164 where: bonds (distance) C4'-P energy: -104.067 bonds (distance) P-C4' energy: -106.715 flat angles C4'-P-C4' energy: -135.264 flat angles P-C4'-P energy: -72.272 tors. eta vs tors. theta energy: -177.643 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: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -2027.873635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.873635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.566168 (E_RNA) where: Base-Base interactions energy: -1474.342 where: short stacking energy: -599.925 Base-Backbone interact. energy: 5.813 local terms energy: -573.036886 where: bonds (distance) C4'-P energy: -99.859 bonds (distance) P-C4' energy: -117.455 flat angles C4'-P-C4' energy: -123.841 flat angles P-C4'-P energy: -54.715 tors. eta vs tors. theta energy: -177.167 Dist. restrs. and SS energy: 13.693 (S_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: 143 Temperature: 0.900000 Total energy: -2559.802668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.802668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.643705 (E_RNA) where: Base-Base interactions energy: -1853.357 where: short stacking energy: -746.242 Base-Backbone interact. energy: -2.204 local terms energy: -706.082091 where: bonds (distance) C4'-P energy: -132.289 bonds (distance) P-C4' energy: -127.374 flat angles C4'-P-C4' energy: -133.216 flat angles P-C4'-P energy: -98.949 tors. eta vs tors. theta energy: -214.254 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2516.802995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.802995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.996129 (E_RNA) where: Base-Base interactions energy: -1809.193 where: short stacking energy: -750.932 Base-Backbone interact. energy: 1.191 local terms energy: -711.993502 where: bonds (distance) C4'-P energy: -119.736 bonds (distance) P-C4' energy: -122.219 flat angles C4'-P-C4' energy: -157.471 flat angles P-C4'-P energy: -94.197 tors. eta vs tors. theta energy: -218.371 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: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2458.958857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.958857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.907680 (E_RNA) where: Base-Base interactions energy: -1747.821 where: short stacking energy: -731.178 Base-Backbone interact. energy: -0.621 local terms energy: -713.465419 where: bonds (distance) C4'-P energy: -125.298 bonds (distance) P-C4' energy: -126.662 flat angles C4'-P-C4' energy: -152.787 flat angles P-C4'-P energy: -100.940 tors. eta vs tors. theta energy: -207.778 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: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2386.406954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.406954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.522422 (E_RNA) where: Base-Base interactions energy: -1704.263 where: short stacking energy: -712.765 Base-Backbone interact. energy: 3.895 local terms energy: -688.154385 where: bonds (distance) C4'-P energy: -113.361 bonds (distance) P-C4' energy: -125.470 flat angles C4'-P-C4' energy: -142.939 flat angles P-C4'-P energy: -100.454 tors. eta vs tors. theta energy: -205.931 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: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2310.942474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.942474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.156694 (E_RNA) where: Base-Base interactions energy: -1653.877 where: short stacking energy: -674.370 Base-Backbone interact. energy: -0.371 local terms energy: -658.909134 where: bonds (distance) C4'-P energy: -121.625 bonds (distance) P-C4' energy: -127.957 flat angles C4'-P-C4' energy: -119.441 flat angles P-C4'-P energy: -95.549 tors. eta vs tors. theta energy: -194.337 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2259.154922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.154922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.897757 (E_RNA) where: Base-Base interactions energy: -1618.651 where: short stacking energy: -681.930 Base-Backbone interact. energy: -0.347 local terms energy: -643.899178 where: bonds (distance) C4'-P energy: -117.323 bonds (distance) P-C4' energy: -108.666 flat angles C4'-P-C4' energy: -140.013 flat angles P-C4'-P energy: -90.015 tors. eta vs tors. theta energy: -187.883 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2199.543167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.543167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.128079 (E_RNA) where: Base-Base interactions energy: -1569.072 where: short stacking energy: -629.681 Base-Backbone interact. energy: -3.832 local terms energy: -633.223667 where: bonds (distance) C4'-P energy: -108.646 bonds (distance) P-C4' energy: -126.948 flat angles C4'-P-C4' energy: -124.809 flat angles P-C4'-P energy: -89.527 tors. eta vs tors. theta energy: -183.294 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -2141.282966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.282966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.293543 (E_RNA) where: Base-Base interactions energy: -1567.779 where: short stacking energy: -624.054 Base-Backbone interact. energy: -3.217 local terms energy: -575.297866 where: bonds (distance) C4'-P energy: -104.257 bonds (distance) P-C4' energy: -111.078 flat angles C4'-P-C4' energy: -120.673 flat angles P-C4'-P energy: -61.113 tors. eta vs tors. theta energy: -178.178 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -2067.326876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.326876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.827924 (E_RNA) where: Base-Base interactions energy: -1492.030 where: short stacking energy: -594.303 Base-Backbone interact. energy: -3.214 local terms energy: -576.582963 where: bonds (distance) C4'-P energy: -116.538 bonds (distance) P-C4' energy: -89.140 flat angles C4'-P-C4' energy: -119.180 flat angles P-C4'-P energy: -83.330 tors. eta vs tors. theta energy: -168.395 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -2038.015561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.015561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.563342 (E_RNA) where: Base-Base interactions energy: -1494.559 where: short stacking energy: -598.337 Base-Backbone interact. energy: -1.602 local terms energy: -556.402688 where: bonds (distance) C4'-P energy: -99.604 bonds (distance) P-C4' energy: -97.879 flat angles C4'-P-C4' energy: -112.560 flat angles P-C4'-P energy: -69.593 tors. eta vs tors. theta energy: -176.767 Dist. restrs. and SS energy: 14.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2577.977011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.977011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.082945 (E_RNA) where: Base-Base interactions energy: -1843.028 where: short stacking energy: -754.099 Base-Backbone interact. energy: -7.346 local terms energy: -730.708590 where: bonds (distance) C4'-P energy: -124.328 bonds (distance) P-C4' energy: -122.962 flat angles C4'-P-C4' energy: -149.218 flat angles P-C4'-P energy: -106.815 tors. eta vs tors. theta energy: -227.385 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: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2533.937700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.937700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.961848 (E_RNA) where: Base-Base interactions energy: -1786.220 where: short stacking energy: -735.293 Base-Backbone interact. energy: -2.089 local terms energy: -750.653170 where: bonds (distance) C4'-P energy: -135.390 bonds (distance) P-C4' energy: -132.384 flat angles C4'-P-C4' energy: -149.927 flat angles P-C4'-P energy: -115.761 tors. eta vs tors. theta energy: -217.191 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2444.875221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.875221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.076870 (E_RNA) where: Base-Base interactions energy: -1756.590 where: short stacking energy: -705.822 Base-Backbone interact. energy: 0.380 local terms energy: -691.866567 where: bonds (distance) C4'-P energy: -112.023 bonds (distance) P-C4' energy: -119.551 flat angles C4'-P-C4' energy: -144.659 flat angles P-C4'-P energy: -109.886 tors. eta vs tors. theta energy: -205.747 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: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2387.608297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.608297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.051052 (E_RNA) where: Base-Base interactions energy: -1692.897 where: short stacking energy: -719.000 Base-Backbone interact. energy: -4.083 local terms energy: -693.070437 where: bonds (distance) C4'-P energy: -122.630 bonds (distance) P-C4' energy: -116.496 flat angles C4'-P-C4' energy: -148.530 flat angles P-C4'-P energy: -88.645 tors. eta vs tors. theta energy: -216.770 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: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2316.852791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.852791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.708034 (E_RNA) where: Base-Base interactions energy: -1702.924 where: short stacking energy: -705.864 Base-Backbone interact. energy: -2.703 local terms energy: -614.081434 where: bonds (distance) C4'-P energy: -102.254 bonds (distance) P-C4' energy: -100.185 flat angles C4'-P-C4' energy: -137.421 flat angles P-C4'-P energy: -84.263 tors. eta vs tors. theta energy: -189.958 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2283.873599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.873599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.001100 (E_RNA) where: Base-Base interactions energy: -1648.209 where: short stacking energy: -666.373 Base-Backbone interact. energy: 2.814 local terms energy: -641.606159 where: bonds (distance) C4'-P energy: -115.013 bonds (distance) P-C4' energy: -99.329 flat angles C4'-P-C4' energy: -131.990 flat angles P-C4'-P energy: -99.755 tors. eta vs tors. theta energy: -195.519 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: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -2205.038491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.038491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.625739 (E_RNA) where: Base-Base interactions energy: -1590.387 where: short stacking energy: -662.751 Base-Backbone interact. energy: -0.894 local terms energy: -621.344170 where: bonds (distance) C4'-P energy: -121.523 bonds (distance) P-C4' energy: -111.279 flat angles C4'-P-C4' energy: -130.955 flat angles P-C4'-P energy: -74.282 tors. eta vs tors. theta energy: -183.305 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -2199.958158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.958158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.425888 (E_RNA) where: Base-Base interactions energy: -1605.688 where: short stacking energy: -635.754 Base-Backbone interact. energy: -2.611 local terms energy: -596.127027 where: bonds (distance) C4'-P energy: -119.227 bonds (distance) P-C4' energy: -105.384 flat angles C4'-P-C4' energy: -118.961 flat angles P-C4'-P energy: -78.382 tors. eta vs tors. theta energy: -174.173 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: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -2059.849544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.849544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.767127 (E_RNA) where: Base-Base interactions energy: -1481.383 where: short stacking energy: -588.981 Base-Backbone interact. energy: -3.666 local terms energy: -583.718037 where: bonds (distance) C4'-P energy: -92.430 bonds (distance) P-C4' energy: -103.101 flat angles C4'-P-C4' energy: -134.483 flat angles P-C4'-P energy: -86.169 tors. eta vs tors. theta energy: -167.535 Dist. restrs. and SS energy: 8.918 (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: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -2017.808504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.808504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.604172 (E_RNA) where: Base-Base interactions energy: -1474.100 where: short stacking energy: -580.252 Base-Backbone interact. energy: -0.288 local terms energy: -549.216609 where: bonds (distance) C4'-P energy: -92.998 bonds (distance) P-C4' energy: -94.764 flat angles C4'-P-C4' energy: -118.023 flat angles P-C4'-P energy: -74.452 tors. eta vs tors. theta energy: -168.981 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2571.698266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.698266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.399973 (E_RNA) where: Base-Base interactions energy: -1845.450 where: short stacking energy: -744.896 Base-Backbone interact. energy: -2.082 local terms energy: -725.868360 where: bonds (distance) C4'-P energy: -127.993 bonds (distance) P-C4' energy: -129.104 flat angles C4'-P-C4' energy: -147.717 flat angles P-C4'-P energy: -101.157 tors. eta vs tors. theta energy: -219.897 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2508.993669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.993669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.439844 (E_RNA) where: Base-Base interactions energy: -1815.961 where: short stacking energy: -736.974 Base-Backbone interact. energy: -1.657 local terms energy: -697.822628 where: bonds (distance) C4'-P energy: -130.244 bonds (distance) P-C4' energy: -128.291 flat angles C4'-P-C4' energy: -140.316 flat angles P-C4'-P energy: -90.992 tors. eta vs tors. theta energy: -207.979 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2454.442109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.442109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.179401 (E_RNA) where: Base-Base interactions energy: -1758.403 where: short stacking energy: -723.374 Base-Backbone interact. energy: 6.587 local terms energy: -706.363379 where: bonds (distance) C4'-P energy: -128.156 bonds (distance) P-C4' energy: -134.488 flat angles C4'-P-C4' energy: -148.559 flat angles P-C4'-P energy: -95.321 tors. eta vs tors. theta energy: -199.840 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: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2391.498017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.498017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.347625 (E_RNA) where: Base-Base interactions energy: -1684.164 where: short stacking energy: -701.158 Base-Backbone interact. energy: -0.159 local terms energy: -710.025367 where: bonds (distance) C4'-P energy: -123.175 bonds (distance) P-C4' energy: -128.097 flat angles C4'-P-C4' energy: -148.246 flat angles P-C4'-P energy: -101.313 tors. eta vs tors. theta energy: -209.195 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2343.730003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.730003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.927143 (E_RNA) where: Base-Base interactions energy: -1671.370 where: short stacking energy: -676.525 Base-Backbone interact. energy: -1.987 local terms energy: -673.570376 where: bonds (distance) C4'-P energy: -108.527 bonds (distance) P-C4' energy: -123.821 flat angles C4'-P-C4' energy: -148.291 flat angles P-C4'-P energy: -97.162 tors. eta vs tors. theta energy: -195.770 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2279.921179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.921179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.765131 (E_RNA) where: Base-Base interactions energy: -1672.886 where: short stacking energy: -675.449 Base-Backbone interact. energy: -2.676 local terms energy: -608.203197 where: bonds (distance) C4'-P energy: -105.388 bonds (distance) P-C4' energy: -88.613 flat angles C4'-P-C4' energy: -134.930 flat angles P-C4'-P energy: -89.808 tors. eta vs tors. theta energy: -189.464 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2168.431763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.431763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.934204 (E_RNA) where: Base-Base interactions energy: -1533.391 where: short stacking energy: -615.540 Base-Backbone interact. energy: -2.934 local terms energy: -638.609730 where: bonds (distance) C4'-P energy: -112.941 bonds (distance) P-C4' energy: -128.452 flat angles C4'-P-C4' energy: -135.477 flat angles P-C4'-P energy: -82.431 tors. eta vs tors. theta energy: -179.308 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -2178.284981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.284981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.825713 (E_RNA) where: Base-Base interactions energy: -1566.277 where: short stacking energy: -640.954 Base-Backbone interact. energy: -1.255 local terms energy: -619.293716 where: bonds (distance) C4'-P energy: -114.430 bonds (distance) P-C4' energy: -104.168 flat angles C4'-P-C4' energy: -140.090 flat angles P-C4'-P energy: -76.717 tors. eta vs tors. theta energy: -183.889 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: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -2047.083876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.083876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.988123 (E_RNA) where: Base-Base interactions energy: -1491.169 where: short stacking energy: -604.144 Base-Backbone interact. energy: -0.879 local terms energy: -561.940502 where: bonds (distance) C4'-P energy: -98.446 bonds (distance) P-C4' energy: -75.882 flat angles C4'-P-C4' energy: -124.939 flat angles P-C4'-P energy: -78.501 tors. eta vs tors. theta energy: -184.174 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1968.976618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.976618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.302145 (E_RNA) where: Base-Base interactions energy: -1431.048 where: short stacking energy: -575.652 Base-Backbone interact. energy: -0.458 local terms energy: -543.795530 where: bonds (distance) C4'-P energy: -88.545 bonds (distance) P-C4' energy: -106.157 flat angles C4'-P-C4' energy: -125.226 flat angles P-C4'-P energy: -60.824 tors. eta vs tors. theta energy: -163.044 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: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2570.146526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.146526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.693526 (E_RNA) where: Base-Base interactions energy: -1814.014 where: short stacking energy: -745.957 Base-Backbone interact. energy: -2.603 local terms energy: -755.076124 where: bonds (distance) C4'-P energy: -148.531 bonds (distance) P-C4' energy: -142.978 flat angles C4'-P-C4' energy: -145.841 flat angles P-C4'-P energy: -101.132 tors. eta vs tors. theta energy: -216.594 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2513.677693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.677693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.988726 (E_RNA) where: Base-Base interactions energy: -1782.970 where: short stacking energy: -728.326 Base-Backbone interact. energy: -0.505 local terms energy: -737.514516 where: bonds (distance) C4'-P energy: -132.305 bonds (distance) P-C4' energy: -134.295 flat angles C4'-P-C4' energy: -151.466 flat angles P-C4'-P energy: -103.025 tors. eta vs tors. theta energy: -216.423 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2459.116974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.116974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.340335 (E_RNA) where: Base-Base interactions energy: -1753.610 where: short stacking energy: -725.853 Base-Backbone interact. energy: -3.631 local terms energy: -703.099801 where: bonds (distance) C4'-P energy: -125.260 bonds (distance) P-C4' energy: -130.079 flat angles C4'-P-C4' energy: -133.656 flat angles P-C4'-P energy: -110.943 tors. eta vs tors. theta energy: -203.162 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: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2418.950564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.950564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.894247 (E_RNA) where: Base-Base interactions energy: -1711.957 where: short stacking energy: -723.491 Base-Backbone interact. energy: -1.183 local terms energy: -708.754668 where: bonds (distance) C4'-P energy: -128.908 bonds (distance) P-C4' energy: -125.229 flat angles C4'-P-C4' energy: -147.196 flat angles P-C4'-P energy: -95.964 tors. eta vs tors. theta energy: -211.458 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2309.234164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.234164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.668728 (E_RNA) where: Base-Base interactions energy: -1691.771 where: short stacking energy: -664.152 Base-Backbone interact. energy: -2.129 local terms energy: -619.768780 where: bonds (distance) C4'-P energy: -107.360 bonds (distance) P-C4' energy: -113.266 flat angles C4'-P-C4' energy: -138.659 flat angles P-C4'-P energy: -80.780 tors. eta vs tors. theta energy: -179.704 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: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2331.501052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.501052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.965204 (E_RNA) where: Base-Base interactions energy: -1684.558 where: short stacking energy: -677.149 Base-Backbone interact. energy: -3.948 local terms energy: -648.459475 where: bonds (distance) C4'-P energy: -105.049 bonds (distance) P-C4' energy: -105.766 flat angles C4'-P-C4' energy: -138.478 flat angles P-C4'-P energy: -105.198 tors. eta vs tors. theta energy: -193.968 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2190.489475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.489475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.770090 (E_RNA) where: Base-Base interactions energy: -1594.234 where: short stacking energy: -649.714 Base-Backbone interact. energy: -2.783 local terms energy: -596.753415 where: bonds (distance) C4'-P energy: -98.374 bonds (distance) P-C4' energy: -96.951 flat angles C4'-P-C4' energy: -126.043 flat angles P-C4'-P energy: -88.326 tors. eta vs tors. theta energy: -187.060 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: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -2164.487195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.487195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.768494 (E_RNA) where: Base-Base interactions energy: -1577.193 where: short stacking energy: -638.491 Base-Backbone interact. energy: 6.450 local terms energy: -597.025456 where: bonds (distance) C4'-P energy: -103.081 bonds (distance) P-C4' energy: -108.354 flat angles C4'-P-C4' energy: -134.645 flat angles P-C4'-P energy: -82.430 tors. eta vs tors. theta energy: -168.516 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: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -2079.107976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.107976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.912901 (E_RNA) where: Base-Base interactions energy: -1501.608 where: short stacking energy: -614.173 Base-Backbone interact. energy: -3.778 local terms energy: -585.527522 where: bonds (distance) C4'-P energy: -94.093 bonds (distance) P-C4' energy: -104.732 flat angles C4'-P-C4' energy: -125.151 flat angles P-C4'-P energy: -69.536 tors. eta vs tors. theta energy: -192.016 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1982.293864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.293864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.005087 (E_RNA) where: Base-Base interactions energy: -1443.940 where: short stacking energy: -579.398 Base-Backbone interact. energy: -1.617 local terms energy: -546.448178 where: bonds (distance) C4'-P energy: -77.510 bonds (distance) P-C4' energy: -100.074 flat angles C4'-P-C4' energy: -121.345 flat angles P-C4'-P energy: -82.234 tors. eta vs tors. theta energy: -165.285 Dist. restrs. and SS energy: 9.711 (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: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2578.028123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.028123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.851451 (E_RNA) where: Base-Base interactions energy: -1828.790 where: short stacking energy: -729.544 Base-Backbone interact. energy: -1.993 local terms energy: -750.068325 where: bonds (distance) C4'-P energy: -140.416 bonds (distance) P-C4' energy: -131.673 flat angles C4'-P-C4' energy: -145.856 flat angles P-C4'-P energy: -112.792 tors. eta vs tors. theta energy: -219.331 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2504.241659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.241659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.087526 (E_RNA) where: Base-Base interactions energy: -1792.459 where: short stacking energy: -741.297 Base-Backbone interact. energy: -3.232 local terms energy: -718.397062 where: bonds (distance) C4'-P energy: -127.447 bonds (distance) P-C4' energy: -117.246 flat angles C4'-P-C4' energy: -151.183 flat angles P-C4'-P energy: -96.246 tors. eta vs tors. theta energy: -226.275 Dist. restrs. and SS energy: 9.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2456.370253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.370253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.108231 (E_RNA) where: Base-Base interactions energy: -1757.128 where: short stacking energy: -748.515 Base-Backbone interact. energy: -3.746 local terms energy: -697.234029 where: bonds (distance) C4'-P energy: -122.283 bonds (distance) P-C4' energy: -118.740 flat angles C4'-P-C4' energy: -137.262 flat angles P-C4'-P energy: -104.226 tors. eta vs tors. theta energy: -214.724 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2400.059460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.059460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.744076 (E_RNA) where: Base-Base interactions energy: -1731.100 where: short stacking energy: -710.939 Base-Backbone interact. energy: -1.071 local terms energy: -669.572985 where: bonds (distance) C4'-P energy: -131.054 bonds (distance) P-C4' energy: -103.346 flat angles C4'-P-C4' energy: -140.691 flat angles P-C4'-P energy: -85.467 tors. eta vs tors. theta energy: -209.014 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2339.074155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.074155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.725062 (E_RNA) where: Base-Base interactions energy: -1692.755 where: short stacking energy: -684.503 Base-Backbone interact. energy: 0.043 local terms energy: -649.012888 where: bonds (distance) C4'-P energy: -125.029 bonds (distance) P-C4' energy: -112.786 flat angles C4'-P-C4' energy: -131.356 flat angles P-C4'-P energy: -92.170 tors. eta vs tors. theta energy: -187.672 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2313.440149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.440149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.381845 (E_RNA) where: Base-Base interactions energy: -1672.968 where: short stacking energy: -669.984 Base-Backbone interact. energy: -1.644 local terms energy: -642.770338 where: bonds (distance) C4'-P energy: -105.135 bonds (distance) P-C4' energy: -115.795 flat angles C4'-P-C4' energy: -132.155 flat angles P-C4'-P energy: -87.753 tors. eta vs tors. theta energy: -201.932 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: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -2172.637790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.637790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.289614 (E_RNA) where: Base-Base interactions energy: -1568.423 where: short stacking energy: -635.426 Base-Backbone interact. energy: 1.274 local terms energy: -609.140810 where: bonds (distance) C4'-P energy: -105.190 bonds (distance) P-C4' energy: -105.029 flat angles C4'-P-C4' energy: -126.510 flat angles P-C4'-P energy: -84.498 tors. eta vs tors. theta energy: -187.915 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -2149.001881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.001881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.093426 (E_RNA) where: Base-Base interactions energy: -1567.592 where: short stacking energy: -608.313 Base-Backbone interact. energy: 0.072 local terms energy: -585.573489 where: bonds (distance) C4'-P energy: -106.733 bonds (distance) P-C4' energy: -90.136 flat angles C4'-P-C4' energy: -127.652 flat angles P-C4'-P energy: -80.953 tors. eta vs tors. theta energy: -180.099 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -2072.376825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.376825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.159703 (E_RNA) where: Base-Base interactions energy: -1503.505 where: short stacking energy: -627.535 Base-Backbone interact. energy: 2.177 local terms energy: -581.832449 where: bonds (distance) C4'-P energy: -95.615 bonds (distance) P-C4' energy: -96.439 flat angles C4'-P-C4' energy: -123.678 flat angles P-C4'-P energy: -79.267 tors. eta vs tors. theta energy: -186.834 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1982.807197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.807197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.571805 (E_RNA) where: Base-Base interactions energy: -1423.123 where: short stacking energy: -584.582 Base-Backbone interact. energy: -1.572 local terms energy: -577.876990 where: bonds (distance) C4'-P energy: -99.175 bonds (distance) P-C4' energy: -102.027 flat angles C4'-P-C4' energy: -123.177 flat angles P-C4'-P energy: -81.961 tors. eta vs tors. theta energy: -171.538 Dist. restrs. and SS energy: 19.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2547.837501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.837501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.767812 (E_RNA) where: Base-Base interactions energy: -1807.747 where: short stacking energy: -748.194 Base-Backbone interact. energy: -1.279 local terms energy: -740.741025 where: bonds (distance) C4'-P energy: -134.257 bonds (distance) P-C4' energy: -133.296 flat angles C4'-P-C4' energy: -155.885 flat angles P-C4'-P energy: -112.705 tors. eta vs tors. theta energy: -204.597 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2521.138353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.138353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.384245 (E_RNA) where: Base-Base interactions energy: -1771.596 where: short stacking energy: -729.704 Base-Backbone interact. energy: -2.794 local terms energy: -755.993554 where: bonds (distance) C4'-P energy: -139.195 bonds (distance) P-C4' energy: -131.882 flat angles C4'-P-C4' energy: -148.900 flat angles P-C4'-P energy: -116.363 tors. eta vs tors. theta energy: -219.653 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2487.978524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.978524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.449538 (E_RNA) where: Base-Base interactions energy: -1783.339 where: short stacking energy: -751.882 Base-Backbone interact. energy: -1.833 local terms energy: -708.277630 where: bonds (distance) C4'-P energy: -115.171 bonds (distance) P-C4' energy: -123.199 flat angles C4'-P-C4' energy: -147.992 flat angles P-C4'-P energy: -101.720 tors. eta vs tors. theta energy: -220.196 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: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2410.178053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.178053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.297981 (E_RNA) where: Base-Base interactions energy: -1723.881 where: short stacking energy: -710.468 Base-Backbone interact. energy: -2.199 local terms energy: -687.217752 where: bonds (distance) C4'-P energy: -118.248 bonds (distance) P-C4' energy: -117.003 flat angles C4'-P-C4' energy: -153.141 flat angles P-C4'-P energy: -86.647 tors. eta vs tors. theta energy: -212.179 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: 148 Temperature: 1.100000 Total energy: -2331.485519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.485519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.693242 (E_RNA) where: Base-Base interactions energy: -1688.687 where: short stacking energy: -699.689 Base-Backbone interact. energy: -1.042 local terms energy: -643.964264 where: bonds (distance) C4'-P energy: -106.298 bonds (distance) P-C4' energy: -102.648 flat angles C4'-P-C4' energy: -147.482 flat angles P-C4'-P energy: -91.413 tors. eta vs tors. theta energy: -196.123 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2279.947124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.947124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.558620 (E_RNA) where: Base-Base interactions energy: -1663.739 where: short stacking energy: -651.695 Base-Backbone interact. energy: -3.483 local terms energy: -617.335921 where: bonds (distance) C4'-P energy: -103.827 bonds (distance) P-C4' energy: -112.219 flat angles C4'-P-C4' energy: -131.639 flat angles P-C4'-P energy: -81.177 tors. eta vs tors. theta energy: -188.473 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -2219.269720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.269720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.576380 (E_RNA) where: Base-Base interactions energy: -1601.138 where: short stacking energy: -662.102 Base-Backbone interact. energy: -0.780 local terms energy: -620.658851 where: bonds (distance) C4'-P energy: -94.473 bonds (distance) P-C4' energy: -103.941 flat angles C4'-P-C4' energy: -142.408 flat angles P-C4'-P energy: -93.387 tors. eta vs tors. theta energy: -186.449 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -2195.208082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.208082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.769375 (E_RNA) where: Base-Base interactions energy: -1574.209 where: short stacking energy: -636.752 Base-Backbone interact. energy: -4.322 local terms energy: -622.237812 where: bonds (distance) C4'-P energy: -124.162 bonds (distance) P-C4' energy: -95.065 flat angles C4'-P-C4' energy: -139.820 flat angles P-C4'-P energy: -79.385 tors. eta vs tors. theta energy: -183.805 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -2062.116666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.116666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.474257 (E_RNA) where: Base-Base interactions energy: -1492.246 where: short stacking energy: -613.161 Base-Backbone interact. energy: -0.727 local terms energy: -574.500466 where: bonds (distance) C4'-P energy: -93.482 bonds (distance) P-C4' energy: -100.899 flat angles C4'-P-C4' energy: -118.724 flat angles P-C4'-P energy: -70.711 tors. eta vs tors. theta energy: -190.685 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1951.034311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.034311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.272472 (E_RNA) where: Base-Base interactions energy: -1402.141 where: short stacking energy: -570.947 Base-Backbone interact. energy: -1.395 local terms energy: -563.737061 where: bonds (distance) C4'-P energy: -90.635 bonds (distance) P-C4' energy: -112.257 flat angles C4'-P-C4' energy: -119.732 flat angles P-C4'-P energy: -69.197 tors. eta vs tors. theta energy: -171.916 Dist. restrs. and SS energy: 16.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2579.871548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.871548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.845027 (E_RNA) where: Base-Base interactions energy: -1859.937 where: short stacking energy: -776.216 Base-Backbone interact. energy: 4.650 local terms energy: -727.558088 where: bonds (distance) C4'-P energy: -117.331 bonds (distance) P-C4' energy: -131.084 flat angles C4'-P-C4' energy: -153.837 flat angles P-C4'-P energy: -100.729 tors. eta vs tors. theta energy: -224.577 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: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2519.069980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.069980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.102630 (E_RNA) where: Base-Base interactions energy: -1814.241 where: short stacking energy: -752.453 Base-Backbone interact. energy: -2.506 local terms energy: -707.356266 where: bonds (distance) C4'-P energy: -112.320 bonds (distance) P-C4' energy: -123.184 flat angles C4'-P-C4' energy: -147.033 flat angles P-C4'-P energy: -107.588 tors. eta vs tors. theta energy: -217.231 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2446.460065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.460065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.855377 (E_RNA) where: Base-Base interactions energy: -1738.144 where: short stacking energy: -725.562 Base-Backbone interact. energy: -1.308 local terms energy: -709.403300 where: bonds (distance) C4'-P energy: -111.712 bonds (distance) P-C4' energy: -136.431 flat angles C4'-P-C4' energy: -151.733 flat angles P-C4'-P energy: -93.788 tors. eta vs tors. theta energy: -215.741 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: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2398.683245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.683245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.531720 (E_RNA) where: Base-Base interactions energy: -1730.471 where: short stacking energy: -701.449 Base-Backbone interact. energy: -2.837 local terms energy: -667.223057 where: bonds (distance) C4'-P energy: -112.723 bonds (distance) P-C4' energy: -115.268 flat angles C4'-P-C4' energy: -145.528 flat angles P-C4'-P energy: -88.079 tors. eta vs tors. theta energy: -205.625 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2354.080522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.080522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.005547 (E_RNA) where: Base-Base interactions energy: -1697.345 where: short stacking energy: -681.212 Base-Backbone interact. energy: -4.203 local terms energy: -654.457497 where: bonds (distance) C4'-P energy: -122.005 bonds (distance) P-C4' energy: -114.550 flat angles C4'-P-C4' energy: -143.982 flat angles P-C4'-P energy: -88.970 tors. eta vs tors. theta energy: -184.950 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2306.334629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.334629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.972968 (E_RNA) where: Base-Base interactions energy: -1666.995 where: short stacking energy: -682.052 Base-Backbone interact. energy: 0.847 local terms energy: -643.825161 where: bonds (distance) C4'-P energy: -106.362 bonds (distance) P-C4' energy: -112.715 flat angles C4'-P-C4' energy: -141.726 flat angles P-C4'-P energy: -80.876 tors. eta vs tors. theta energy: -202.145 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -2223.465478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.465478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.820263 (E_RNA) where: Base-Base interactions energy: -1605.064 where: short stacking energy: -645.675 Base-Backbone interact. energy: -3.377 local terms energy: -620.379104 where: bonds (distance) C4'-P energy: -90.521 bonds (distance) P-C4' energy: -119.164 flat angles C4'-P-C4' energy: -140.621 flat angles P-C4'-P energy: -77.840 tors. eta vs tors. theta energy: -192.233 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: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -2170.682790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.682790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.321502 (E_RNA) where: Base-Base interactions energy: -1590.056 where: short stacking energy: -636.234 Base-Backbone interact. energy: -3.973 local terms energy: -582.292634 where: bonds (distance) C4'-P energy: -98.325 bonds (distance) P-C4' energy: -100.085 flat angles C4'-P-C4' energy: -114.986 flat angles P-C4'-P energy: -82.161 tors. eta vs tors. theta energy: -186.736 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -2087.134820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.134820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.553641 (E_RNA) where: Base-Base interactions energy: -1510.297 where: short stacking energy: -632.508 Base-Backbone interact. energy: -2.147 local terms energy: -582.109689 where: bonds (distance) C4'-P energy: -100.105 bonds (distance) P-C4' energy: -102.625 flat angles C4'-P-C4' energy: -125.288 flat angles P-C4'-P energy: -59.733 tors. eta vs tors. theta energy: -194.358 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1956.902662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.902662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.951984 (E_RNA) where: Base-Base interactions energy: -1385.121 where: short stacking energy: -558.880 Base-Backbone interact. energy: -2.159 local terms energy: -581.671949 where: bonds (distance) C4'-P energy: -102.936 bonds (distance) P-C4' energy: -112.402 flat angles C4'-P-C4' energy: -128.732 flat angles P-C4'-P energy: -70.568 tors. eta vs tors. theta energy: -167.034 Dist. restrs. and SS energy: 12.049 (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: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2556.671118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.671118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.058357 (E_RNA) where: Base-Base interactions energy: -1821.532 where: short stacking energy: -746.698 Base-Backbone interact. energy: -2.673 local terms energy: -733.853983 where: bonds (distance) C4'-P energy: -136.695 bonds (distance) P-C4' energy: -134.078 flat angles C4'-P-C4' energy: -154.791 flat angles P-C4'-P energy: -93.633 tors. eta vs tors. theta energy: -214.657 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: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2517.403616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.403616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.198776 (E_RNA) where: Base-Base interactions energy: -1806.425 where: short stacking energy: -732.456 Base-Backbone interact. energy: -1.928 local terms energy: -710.845423 where: bonds (distance) C4'-P energy: -123.570 bonds (distance) P-C4' energy: -136.087 flat angles C4'-P-C4' energy: -151.417 flat angles P-C4'-P energy: -91.638 tors. eta vs tors. theta energy: -208.133 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2457.542808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.542808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.341270 (E_RNA) where: Base-Base interactions energy: -1770.515 where: short stacking energy: -696.598 Base-Backbone interact. energy: -0.980 local terms energy: -690.846062 where: bonds (distance) C4'-P energy: -128.387 bonds (distance) P-C4' energy: -114.429 flat angles C4'-P-C4' energy: -147.900 flat angles P-C4'-P energy: -93.311 tors. eta vs tors. theta energy: -206.818 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: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2420.335620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.335620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.000702 (E_RNA) where: Base-Base interactions energy: -1726.263 where: short stacking energy: -715.572 Base-Backbone interact. energy: -2.250 local terms energy: -695.487619 where: bonds (distance) C4'-P energy: -132.748 bonds (distance) P-C4' energy: -132.403 flat angles C4'-P-C4' energy: -140.451 flat angles P-C4'-P energy: -96.534 tors. eta vs tors. theta energy: -193.352 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: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2361.538449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.538449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.759660 (E_RNA) where: Base-Base interactions energy: -1714.525 where: short stacking energy: -714.263 Base-Backbone interact. energy: -4.195 local terms energy: -645.038806 where: bonds (distance) C4'-P energy: -118.373 bonds (distance) P-C4' energy: -101.293 flat angles C4'-P-C4' energy: -139.204 flat angles P-C4'-P energy: -83.213 tors. eta vs tors. theta energy: -202.955 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2311.259644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.259644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.344089 (E_RNA) where: Base-Base interactions energy: -1659.207 where: short stacking energy: -700.315 Base-Backbone interact. energy: -1.934 local terms energy: -653.203384 where: bonds (distance) C4'-P energy: -89.746 bonds (distance) P-C4' energy: -126.376 flat angles C4'-P-C4' energy: -129.023 flat angles P-C4'-P energy: -104.243 tors. eta vs tors. theta energy: -203.816 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2238.232383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.232383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.135099 (E_RNA) where: Base-Base interactions energy: -1627.608 where: short stacking energy: -652.492 Base-Backbone interact. energy: -0.729 local terms energy: -614.798097 where: bonds (distance) C4'-P energy: -94.681 bonds (distance) P-C4' energy: -121.168 flat angles C4'-P-C4' energy: -129.043 flat angles P-C4'-P energy: -77.660 tors. eta vs tors. theta energy: -192.247 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: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -2110.447021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.447021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.642311 (E_RNA) where: Base-Base interactions energy: -1554.934 where: short stacking energy: -640.879 Base-Backbone interact. energy: -0.033 local terms energy: -562.675873 where: bonds (distance) C4'-P energy: -93.546 bonds (distance) P-C4' energy: -80.520 flat angles C4'-P-C4' energy: -117.278 flat angles P-C4'-P energy: -84.929 tors. eta vs tors. theta energy: -186.403 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -2104.067427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.067427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.678459 (E_RNA) where: Base-Base interactions energy: -1519.638 where: short stacking energy: -642.542 Base-Backbone interact. energy: 5.113 local terms energy: -595.153724 where: bonds (distance) C4'-P energy: -95.901 bonds (distance) P-C4' energy: -110.131 flat angles C4'-P-C4' energy: -126.262 flat angles P-C4'-P energy: -77.925 tors. eta vs tors. theta energy: -184.936 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1980.304932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.304932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.390926 (E_RNA) where: Base-Base interactions energy: -1411.238 where: short stacking energy: -574.644 Base-Backbone interact. energy: -0.103 local terms energy: -586.050008 where: bonds (distance) C4'-P energy: -92.485 bonds (distance) P-C4' energy: -110.129 flat angles C4'-P-C4' energy: -122.772 flat angles P-C4'-P energy: -91.438 tors. eta vs tors. theta energy: -169.226 Dist. restrs. and SS energy: 17.086 (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: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2565.374746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.374746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.566810 (E_RNA) where: Base-Base interactions energy: -1820.125 where: short stacking energy: -746.969 Base-Backbone interact. energy: -0.246 local terms energy: -747.195327 where: bonds (distance) C4'-P energy: -137.797 bonds (distance) P-C4' energy: -139.707 flat angles C4'-P-C4' energy: -151.416 flat angles P-C4'-P energy: -101.206 tors. eta vs tors. theta energy: -217.070 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2507.902081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.902081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.959527 (E_RNA) where: Base-Base interactions energy: -1823.387 where: short stacking energy: -734.623 Base-Backbone interact. energy: -1.706 local terms energy: -685.865966 where: bonds (distance) C4'-P energy: -122.128 bonds (distance) P-C4' energy: -123.130 flat angles C4'-P-C4' energy: -144.452 flat angles P-C4'-P energy: -89.642 tors. eta vs tors. theta energy: -206.514 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2469.164479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.164479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.769671 (E_RNA) where: Base-Base interactions energy: -1772.779 where: short stacking energy: -760.316 Base-Backbone interact. energy: -1.763 local terms energy: -697.228327 where: bonds (distance) C4'-P energy: -121.723 bonds (distance) P-C4' energy: -123.518 flat angles C4'-P-C4' energy: -147.993 flat angles P-C4'-P energy: -87.152 tors. eta vs tors. theta energy: -216.843 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: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2386.748066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.748066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.483707 (E_RNA) where: Base-Base interactions energy: -1705.860 where: short stacking energy: -719.629 Base-Backbone interact. energy: -2.155 local terms energy: -680.468351 where: bonds (distance) C4'-P energy: -118.347 bonds (distance) P-C4' energy: -115.301 flat angles C4'-P-C4' energy: -142.663 flat angles P-C4'-P energy: -102.479 tors. eta vs tors. theta energy: -201.678 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2342.799379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.799379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.577442 (E_RNA) where: Base-Base interactions energy: -1689.457 where: short stacking energy: -693.941 Base-Backbone interact. energy: -1.716 local terms energy: -658.405082 where: bonds (distance) C4'-P energy: -115.023 bonds (distance) P-C4' energy: -97.421 flat angles C4'-P-C4' energy: -147.889 flat angles P-C4'-P energy: -100.895 tors. eta vs tors. theta energy: -197.177 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: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -2356.394545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.394545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.950657 (E_RNA) where: Base-Base interactions energy: -1696.512 where: short stacking energy: -695.715 Base-Backbone interact. energy: -1.361 local terms energy: -661.077559 where: bonds (distance) C4'-P energy: -117.249 bonds (distance) P-C4' energy: -107.511 flat angles C4'-P-C4' energy: -148.033 flat angles P-C4'-P energy: -79.062 tors. eta vs tors. theta energy: -209.223 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -2240.596966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.596966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.747085 (E_RNA) where: Base-Base interactions energy: -1620.335 where: short stacking energy: -665.064 Base-Backbone interact. energy: 1.322 local terms energy: -626.734660 where: bonds (distance) C4'-P energy: -118.536 bonds (distance) P-C4' energy: -94.959 flat angles C4'-P-C4' energy: -132.779 flat angles P-C4'-P energy: -90.638 tors. eta vs tors. theta energy: -189.822 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -2215.291978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.291978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.059445 (E_RNA) where: Base-Base interactions energy: -1605.663 where: short stacking energy: -657.571 Base-Backbone interact. energy: 8.163 local terms energy: -620.558628 where: bonds (distance) C4'-P energy: -112.232 bonds (distance) P-C4' energy: -118.939 flat angles C4'-P-C4' energy: -124.340 flat angles P-C4'-P energy: -81.928 tors. eta vs tors. theta energy: -183.120 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -2101.613381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.613381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.929072 (E_RNA) where: Base-Base interactions energy: -1503.259 where: short stacking energy: -615.658 Base-Backbone interact. energy: 2.771 local terms energy: -606.440379 where: bonds (distance) C4'-P energy: -92.002 bonds (distance) P-C4' energy: -116.490 flat angles C4'-P-C4' energy: -136.016 flat angles P-C4'-P energy: -77.531 tors. eta vs tors. theta energy: -184.401 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1936.740472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.740472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.530674 (E_RNA) where: Base-Base interactions energy: -1390.258 where: short stacking energy: -545.085 Base-Backbone interact. energy: -2.167 local terms energy: -556.105520 where: bonds (distance) C4'-P energy: -90.828 bonds (distance) P-C4' energy: -102.178 flat angles C4'-P-C4' energy: -119.354 flat angles P-C4'-P energy: -74.366 tors. eta vs tors. theta energy: -169.380 Dist. restrs. and SS energy: 11.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2572.398361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.398361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.446850 (E_RNA) where: Base-Base interactions energy: -1833.916 where: short stacking energy: -760.086 Base-Backbone interact. energy: -2.227 local terms energy: -738.304084 where: bonds (distance) C4'-P energy: -137.635 bonds (distance) P-C4' energy: -120.478 flat angles C4'-P-C4' energy: -159.243 flat angles P-C4'-P energy: -97.807 tors. eta vs tors. theta energy: -223.141 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2509.841689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.841689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.396371 (E_RNA) where: Base-Base interactions energy: -1806.289 where: short stacking energy: -740.658 Base-Backbone interact. energy: -2.059 local terms energy: -704.048310 where: bonds (distance) C4'-P energy: -119.592 bonds (distance) P-C4' energy: -122.219 flat angles C4'-P-C4' energy: -151.056 flat angles P-C4'-P energy: -97.977 tors. eta vs tors. theta energy: -213.205 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2483.195701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.195701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.318375 (E_RNA) where: Base-Base interactions energy: -1761.601 where: short stacking energy: -743.292 Base-Backbone interact. energy: -8.341 local terms energy: -715.376138 where: bonds (distance) C4'-P energy: -128.149 bonds (distance) P-C4' energy: -135.139 flat angles C4'-P-C4' energy: -138.455 flat angles P-C4'-P energy: -102.225 tors. eta vs tors. theta energy: -211.408 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2397.977666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.977666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.748349 (E_RNA) where: Base-Base interactions energy: -1732.402 where: short stacking energy: -699.957 Base-Backbone interact. energy: -1.384 local terms energy: -667.962585 where: bonds (distance) C4'-P energy: -97.510 bonds (distance) P-C4' energy: -122.750 flat angles C4'-P-C4' energy: -154.069 flat angles P-C4'-P energy: -83.496 tors. eta vs tors. theta energy: -210.138 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2378.233463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.233463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.555269 (E_RNA) where: Base-Base interactions energy: -1682.712 where: short stacking energy: -711.158 Base-Backbone interact. energy: -4.928 local terms energy: -693.915680 where: bonds (distance) C4'-P energy: -132.228 bonds (distance) P-C4' energy: -124.029 flat angles C4'-P-C4' energy: -140.695 flat angles P-C4'-P energy: -98.146 tors. eta vs tors. theta energy: -198.818 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: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2273.455226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.455226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.802972 (E_RNA) where: Base-Base interactions energy: -1674.337 where: short stacking energy: -685.084 Base-Backbone interact. energy: -1.503 local terms energy: -603.963211 where: bonds (distance) C4'-P energy: -102.723 bonds (distance) P-C4' energy: -105.202 flat angles C4'-P-C4' energy: -132.372 flat angles P-C4'-P energy: -73.668 tors. eta vs tors. theta energy: -189.998 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: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -2233.479042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.479042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.574143 (E_RNA) where: Base-Base interactions energy: -1668.916 where: short stacking energy: -657.909 Base-Backbone interact. energy: -3.689 local terms energy: -567.969404 where: bonds (distance) C4'-P energy: -89.178 bonds (distance) P-C4' energy: -77.996 flat angles C4'-P-C4' energy: -132.171 flat angles P-C4'-P energy: -72.188 tors. eta vs tors. theta energy: -196.436 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: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -2209.906307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.906307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.529651 (E_RNA) where: Base-Base interactions energy: -1582.029 where: short stacking energy: -645.167 Base-Backbone interact. energy: -2.646 local terms energy: -628.854628 where: bonds (distance) C4'-P energy: -113.741 bonds (distance) P-C4' energy: -102.739 flat angles C4'-P-C4' energy: -144.128 flat angles P-C4'-P energy: -75.549 tors. eta vs tors. theta energy: -192.698 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: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -2032.657576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.657576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.477719 (E_RNA) where: Base-Base interactions energy: -1460.217 where: short stacking energy: -591.272 Base-Backbone interact. energy: -1.665 local terms energy: -581.595787 where: bonds (distance) C4'-P energy: -99.890 bonds (distance) P-C4' energy: -107.417 flat angles C4'-P-C4' energy: -120.948 flat angles P-C4'-P energy: -79.174 tors. eta vs tors. theta energy: -174.166 Dist. restrs. and SS energy: 10.820 (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: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -2056.665295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.665295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.949586 (E_RNA) where: Base-Base interactions energy: -1496.925 where: short stacking energy: -592.101 Base-Backbone interact. energy: -0.272 local terms energy: -564.753274 where: bonds (distance) C4'-P energy: -93.270 bonds (distance) P-C4' energy: -100.304 flat angles C4'-P-C4' energy: -119.263 flat angles P-C4'-P energy: -80.633 tors. eta vs tors. theta energy: -171.283 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: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2580.429551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.429551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.940132 (E_RNA) where: Base-Base interactions energy: -1858.520 where: short stacking energy: -755.404 Base-Backbone interact. energy: -0.826 local terms energy: -722.594754 where: bonds (distance) C4'-P energy: -113.714 bonds (distance) P-C4' energy: -122.432 flat angles C4'-P-C4' energy: -146.811 flat angles P-C4'-P energy: -117.132 tors. eta vs tors. theta energy: -222.505 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2495.419242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.419242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.191809 (E_RNA) where: Base-Base interactions energy: -1779.674 where: short stacking energy: -742.894 Base-Backbone interact. energy: -1.845 local terms energy: -715.673099 where: bonds (distance) C4'-P energy: -129.811 bonds (distance) P-C4' energy: -123.132 flat angles C4'-P-C4' energy: -156.721 flat angles P-C4'-P energy: -99.369 tors. eta vs tors. theta energy: -206.641 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2447.042841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.042841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.599037 (E_RNA) where: Base-Base interactions energy: -1768.747 where: short stacking energy: -730.159 Base-Backbone interact. energy: 0.152 local terms energy: -682.004505 where: bonds (distance) C4'-P energy: -110.804 bonds (distance) P-C4' energy: -109.975 flat angles C4'-P-C4' energy: -140.022 flat angles P-C4'-P energy: -106.424 tors. eta vs tors. theta energy: -214.780 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: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2415.981728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.981728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.985529 (E_RNA) where: Base-Base interactions energy: -1741.524 where: short stacking energy: -720.645 Base-Backbone interact. energy: -0.322 local terms energy: -676.139579 where: bonds (distance) C4'-P energy: -114.821 bonds (distance) P-C4' energy: -129.453 flat angles C4'-P-C4' energy: -139.246 flat angles P-C4'-P energy: -100.169 tors. eta vs tors. theta energy: -192.451 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2378.688310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.688310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.277049 (E_RNA) where: Base-Base interactions energy: -1685.990 where: short stacking energy: -689.203 Base-Backbone interact. energy: -0.294 local terms energy: -695.992669 where: bonds (distance) C4'-P energy: -123.583 bonds (distance) P-C4' energy: -121.361 flat angles C4'-P-C4' energy: -149.071 flat angles P-C4'-P energy: -95.940 tors. eta vs tors. theta energy: -206.037 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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2304.316410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.316410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.542724 (E_RNA) where: Base-Base interactions energy: -1654.632 where: short stacking energy: -678.344 Base-Backbone interact. energy: -1.656 local terms energy: -651.254424 where: bonds (distance) C4'-P energy: -104.731 bonds (distance) P-C4' energy: -121.891 flat angles C4'-P-C4' energy: -134.844 flat angles P-C4'-P energy: -91.357 tors. eta vs tors. theta energy: -198.432 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: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -2248.239242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.239242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.180332 (E_RNA) where: Base-Base interactions energy: -1639.273 where: short stacking energy: -665.829 Base-Backbone interact. energy: -2.395 local terms energy: -610.512771 where: bonds (distance) C4'-P energy: -105.835 bonds (distance) P-C4' energy: -86.994 flat angles C4'-P-C4' energy: -133.259 flat angles P-C4'-P energy: -88.876 tors. eta vs tors. theta energy: -195.550 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: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -2194.133249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.133249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.159011 (E_RNA) where: Base-Base interactions energy: -1585.171 where: short stacking energy: -649.225 Base-Backbone interact. energy: -5.500 local terms energy: -608.487811 where: bonds (distance) C4'-P energy: -105.753 bonds (distance) P-C4' energy: -109.063 flat angles C4'-P-C4' energy: -133.484 flat angles P-C4'-P energy: -81.434 tors. eta vs tors. theta energy: -178.753 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: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -2062.266787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.266787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.556677 (E_RNA) where: Base-Base interactions energy: -1494.181 where: short stacking energy: -606.763 Base-Backbone interact. energy: -2.378 local terms energy: -577.998525 where: bonds (distance) C4'-P energy: -93.631 bonds (distance) P-C4' energy: -116.132 flat angles C4'-P-C4' energy: -126.179 flat angles P-C4'-P energy: -69.461 tors. eta vs tors. theta energy: -172.595 Dist. restrs. and SS energy: 12.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -2046.107636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.107636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.762896 (E_RNA) where: Base-Base interactions energy: -1497.146 where: short stacking energy: -587.096 Base-Backbone interact. energy: -1.359 local terms energy: -553.258760 where: bonds (distance) C4'-P energy: -109.315 bonds (distance) P-C4' energy: -91.096 flat angles C4'-P-C4' energy: -119.581 flat angles P-C4'-P energy: -73.334 tors. eta vs tors. theta energy: -159.933 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2582.645499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.645499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.747389 (E_RNA) where: Base-Base interactions energy: -1849.103 where: short stacking energy: -781.914 Base-Backbone interact. energy: -1.808 local terms energy: -734.836270 where: bonds (distance) C4'-P energy: -119.207 bonds (distance) P-C4' energy: -136.085 flat angles C4'-P-C4' energy: -152.625 flat angles P-C4'-P energy: -107.096 tors. eta vs tors. theta energy: -219.823 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: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2525.952838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.952838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.681619 (E_RNA) where: Base-Base interactions energy: -1827.442 where: short stacking energy: -759.118 Base-Backbone interact. energy: -2.959 local terms energy: -699.281253 where: bonds (distance) C4'-P energy: -113.171 bonds (distance) P-C4' energy: -112.142 flat angles C4'-P-C4' energy: -150.206 flat angles P-C4'-P energy: -104.664 tors. eta vs tors. theta energy: -219.099 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2425.780733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.780733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.896247 (E_RNA) where: Base-Base interactions energy: -1755.074 where: short stacking energy: -719.748 Base-Backbone interact. energy: -2.729 local terms energy: -671.092785 where: bonds (distance) C4'-P energy: -119.818 bonds (distance) P-C4' energy: -118.640 flat angles C4'-P-C4' energy: -146.805 flat angles P-C4'-P energy: -84.048 tors. eta vs tors. theta energy: -201.781 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: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2417.987319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.987319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.233852 (E_RNA) where: Base-Base interactions energy: -1737.660 where: short stacking energy: -744.577 Base-Backbone interact. energy: -2.203 local terms energy: -680.371572 where: bonds (distance) C4'-P energy: -115.341 bonds (distance) P-C4' energy: -109.943 flat angles C4'-P-C4' energy: -147.822 flat angles P-C4'-P energy: -92.037 tors. eta vs tors. theta energy: -215.229 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2329.296851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.296851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.196414 (E_RNA) where: Base-Base interactions energy: -1655.138 where: short stacking energy: -689.713 Base-Backbone interact. energy: -1.905 local terms energy: -677.153817 where: bonds (distance) C4'-P energy: -122.975 bonds (distance) P-C4' energy: -113.988 flat angles C4'-P-C4' energy: -145.318 flat angles P-C4'-P energy: -94.877 tors. eta vs tors. theta energy: -199.997 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2259.037881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.037881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.090635 (E_RNA) where: Base-Base interactions energy: -1665.792 where: short stacking energy: -669.201 Base-Backbone interact. energy: -2.320 local terms energy: -594.978544 where: bonds (distance) C4'-P energy: -103.116 bonds (distance) P-C4' energy: -95.350 flat angles C4'-P-C4' energy: -138.674 flat angles P-C4'-P energy: -75.729 tors. eta vs tors. theta energy: -182.109 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: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -2224.754230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.754230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.908083 (E_RNA) where: Base-Base interactions energy: -1599.526 where: short stacking energy: -655.613 Base-Backbone interact. energy: -2.369 local terms energy: -628.013075 where: bonds (distance) C4'-P energy: -115.233 bonds (distance) P-C4' energy: -120.323 flat angles C4'-P-C4' energy: -131.300 flat angles P-C4'-P energy: -75.855 tors. eta vs tors. theta energy: -185.301 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -2240.793216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.793216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.467153 (E_RNA) where: Base-Base interactions energy: -1626.275 where: short stacking energy: -668.488 Base-Backbone interact. energy: -3.476 local terms energy: -615.716222 where: bonds (distance) C4'-P energy: -93.917 bonds (distance) P-C4' energy: -93.387 flat angles C4'-P-C4' energy: -136.328 flat angles P-C4'-P energy: -85.201 tors. eta vs tors. theta energy: -206.883 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -2090.678596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.678596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.190095 (E_RNA) where: Base-Base interactions energy: -1535.517 where: short stacking energy: -621.210 Base-Backbone interact. energy: -0.689 local terms energy: -559.983922 where: bonds (distance) C4'-P energy: -106.814 bonds (distance) P-C4' energy: -104.148 flat angles C4'-P-C4' energy: -106.224 flat angles P-C4'-P energy: -64.249 tors. eta vs tors. theta energy: -178.549 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -2026.626270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.626270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.800059 (E_RNA) where: Base-Base interactions energy: -1473.925 where: short stacking energy: -618.621 Base-Backbone interact. energy: 3.474 local terms energy: -571.348490 where: bonds (distance) C4'-P energy: -96.764 bonds (distance) P-C4' energy: -104.576 flat angles C4'-P-C4' energy: -124.873 flat angles P-C4'-P energy: -71.012 tors. eta vs tors. theta energy: -174.123 Dist. restrs. and SS energy: 15.174 (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: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2577.566023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.566023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.513113 (E_RNA) where: Base-Base interactions energy: -1847.126 where: short stacking energy: -751.120 Base-Backbone interact. energy: -1.289 local terms energy: -732.097364 where: bonds (distance) C4'-P energy: -136.267 bonds (distance) P-C4' energy: -125.787 flat angles C4'-P-C4' energy: -151.896 flat angles P-C4'-P energy: -108.458 tors. eta vs tors. theta energy: -209.690 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2532.347753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.347753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.554393 (E_RNA) where: Base-Base interactions energy: -1820.984 where: short stacking energy: -739.979 Base-Backbone interact. energy: -2.827 local terms energy: -711.743048 where: bonds (distance) C4'-P energy: -130.917 bonds (distance) P-C4' energy: -119.855 flat angles C4'-P-C4' energy: -148.085 flat angles P-C4'-P energy: -94.412 tors. eta vs tors. theta energy: -218.473 Dist. restrs. and SS energy: 3.207 (S_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: 155 Temperature: 1.000000 Total energy: -2447.041823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.041823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.325213 (E_RNA) where: Base-Base interactions energy: -1760.029 where: short stacking energy: -735.286 Base-Backbone interact. energy: -2.450 local terms energy: -686.845490 where: bonds (distance) C4'-P energy: -120.974 bonds (distance) P-C4' energy: -123.173 flat angles C4'-P-C4' energy: -135.181 flat angles P-C4'-P energy: -96.042 tors. eta vs tors. theta energy: -211.477 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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2431.866257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.866257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.709714 (E_RNA) where: Base-Base interactions energy: -1728.164 where: short stacking energy: -716.950 Base-Backbone interact. energy: -2.424 local terms energy: -705.120996 where: bonds (distance) C4'-P energy: -129.083 bonds (distance) P-C4' energy: -121.740 flat angles C4'-P-C4' energy: -149.395 flat angles P-C4'-P energy: -98.173 tors. eta vs tors. theta energy: -206.729 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: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2368.030745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.030745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.129331 (E_RNA) where: Base-Base interactions energy: -1708.616 where: short stacking energy: -704.778 Base-Backbone interact. energy: -4.401 local terms energy: -659.112293 where: bonds (distance) C4'-P energy: -127.464 bonds (distance) P-C4' energy: -102.729 flat angles C4'-P-C4' energy: -139.740 flat angles P-C4'-P energy: -82.247 tors. eta vs tors. theta energy: -206.933 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2278.624926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.624926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.470672 (E_RNA) where: Base-Base interactions energy: -1610.286 where: short stacking energy: -678.553 Base-Backbone interact. energy: -0.503 local terms energy: -670.681643 where: bonds (distance) C4'-P energy: -108.535 bonds (distance) P-C4' energy: -128.894 flat angles C4'-P-C4' energy: -147.054 flat angles P-C4'-P energy: -90.966 tors. eta vs tors. theta energy: -195.233 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: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2221.772161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.772161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.079076 (E_RNA) where: Base-Base interactions energy: -1623.280 where: short stacking energy: -668.749 Base-Backbone interact. energy: -5.009 local terms energy: -598.790180 where: bonds (distance) C4'-P energy: -93.928 bonds (distance) P-C4' energy: -105.810 flat angles C4'-P-C4' energy: -128.584 flat angles P-C4'-P energy: -78.090 tors. eta vs tors. theta energy: -192.379 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: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -2189.103230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.103230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.820921 (E_RNA) where: Base-Base interactions energy: -1572.714 where: short stacking energy: -619.589 Base-Backbone interact. energy: -1.110 local terms energy: -621.997769 where: bonds (distance) C4'-P energy: -90.615 bonds (distance) P-C4' energy: -113.622 flat angles C4'-P-C4' energy: -133.752 flat angles P-C4'-P energy: -94.493 tors. eta vs tors. theta energy: -189.515 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -2203.934431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.934431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.592377 (E_RNA) where: Base-Base interactions energy: -1591.400 where: short stacking energy: -643.546 Base-Backbone interact. energy: -2.056 local terms energy: -615.136380 where: bonds (distance) C4'-P energy: -104.890 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -137.804 flat angles P-C4'-P energy: -75.028 tors. eta vs tors. theta energy: -186.477 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1983.920490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.920490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.304291 (E_RNA) where: Base-Base interactions energy: -1421.230 where: short stacking energy: -578.716 Base-Backbone interact. energy: -1.774 local terms energy: -578.300877 where: bonds (distance) C4'-P energy: -97.031 bonds (distance) P-C4' energy: -110.587 flat angles C4'-P-C4' energy: -129.833 flat angles P-C4'-P energy: -71.052 tors. eta vs tors. theta energy: -169.798 Dist. restrs. and SS energy: 17.384 (S_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: 156 Temperature: 0.900000 Total energy: -2571.480182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.480182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.232245 (E_RNA) where: Base-Base interactions energy: -1853.650 where: short stacking energy: -759.314 Base-Backbone interact. energy: -2.105 local terms energy: -720.476749 where: bonds (distance) C4'-P energy: -115.093 bonds (distance) P-C4' energy: -136.696 flat angles C4'-P-C4' energy: -151.541 flat angles P-C4'-P energy: -105.694 tors. eta vs tors. theta energy: -211.454 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2504.412750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.412750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.705984 (E_RNA) where: Base-Base interactions energy: -1797.513 where: short stacking energy: -743.696 Base-Backbone interact. energy: -1.554 local terms energy: -707.639473 where: bonds (distance) C4'-P energy: -117.515 bonds (distance) P-C4' energy: -118.038 flat angles C4'-P-C4' energy: -152.143 flat angles P-C4'-P energy: -104.956 tors. eta vs tors. theta energy: -214.987 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2434.749342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.749342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.444452 (E_RNA) where: Base-Base interactions energy: -1742.920 where: short stacking energy: -689.549 Base-Backbone interact. energy: 0.592 local terms energy: -698.116682 where: bonds (distance) C4'-P energy: -130.755 bonds (distance) P-C4' energy: -126.177 flat angles C4'-P-C4' energy: -143.794 flat angles P-C4'-P energy: -91.648 tors. eta vs tors. theta energy: -205.742 Dist. restrs. and SS energy: 5.695 (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: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2425.162753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.162753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.172933 (E_RNA) where: Base-Base interactions energy: -1735.460 where: short stacking energy: -735.838 Base-Backbone interact. energy: -5.341 local terms energy: -687.372394 where: bonds (distance) C4'-P energy: -124.457 bonds (distance) P-C4' energy: -113.502 flat angles C4'-P-C4' energy: -147.367 flat angles P-C4'-P energy: -91.523 tors. eta vs tors. theta energy: -210.524 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: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2336.364234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.364234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.225016 (E_RNA) where: Base-Base interactions energy: -1717.285 where: short stacking energy: -722.574 Base-Backbone interact. energy: -0.248 local terms energy: -624.692076 where: bonds (distance) C4'-P energy: -91.537 bonds (distance) P-C4' energy: -93.496 flat angles C4'-P-C4' energy: -143.979 flat angles P-C4'-P energy: -92.752 tors. eta vs tors. theta energy: -202.929 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2288.414741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.414741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.313417 (E_RNA) where: Base-Base interactions energy: -1626.307 where: short stacking energy: -644.357 Base-Backbone interact. energy: -1.355 local terms energy: -663.650618 where: bonds (distance) C4'-P energy: -122.746 bonds (distance) P-C4' energy: -124.276 flat angles C4'-P-C4' energy: -129.838 flat angles P-C4'-P energy: -100.245 tors. eta vs tors. theta energy: -186.546 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -2207.010055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.010055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.329662 (E_RNA) where: Base-Base interactions energy: -1600.823 where: short stacking energy: -634.541 Base-Backbone interact. energy: 1.174 local terms energy: -612.680404 where: bonds (distance) C4'-P energy: -105.140 bonds (distance) P-C4' energy: -99.753 flat angles C4'-P-C4' energy: -129.314 flat angles P-C4'-P energy: -94.541 tors. eta vs tors. theta energy: -183.933 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -2189.351560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.351560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.135068 (E_RNA) where: Base-Base interactions energy: -1599.475 where: short stacking energy: -663.748 Base-Backbone interact. energy: -0.681 local terms energy: -591.979057 where: bonds (distance) C4'-P energy: -100.666 bonds (distance) P-C4' energy: -113.020 flat angles C4'-P-C4' energy: -119.340 flat angles P-C4'-P energy: -66.839 tors. eta vs tors. theta energy: -192.114 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -2120.100865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.100865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.045308 (E_RNA) where: Base-Base interactions energy: -1501.410 where: short stacking energy: -610.861 Base-Backbone interact. energy: 4.497 local terms energy: -630.131629 where: bonds (distance) C4'-P energy: -105.916 bonds (distance) P-C4' energy: -122.808 flat angles C4'-P-C4' energy: -132.299 flat angles P-C4'-P energy: -91.018 tors. eta vs tors. theta energy: -178.090 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -2040.988254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.988254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.474602 (E_RNA) where: Base-Base interactions energy: -1467.220 where: short stacking energy: -608.758 Base-Backbone interact. energy: -3.162 local terms energy: -582.092673 where: bonds (distance) C4'-P energy: -94.938 bonds (distance) P-C4' energy: -110.757 flat angles C4'-P-C4' energy: -130.843 flat angles P-C4'-P energy: -74.200 tors. eta vs tors. theta energy: -171.355 Dist. restrs. and SS energy: 11.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2569.861882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.861882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.249625 (E_RNA) where: Base-Base interactions energy: -1826.114 where: short stacking energy: -757.039 Base-Backbone interact. energy: -0.441 local terms energy: -748.694721 where: bonds (distance) C4'-P energy: -139.401 bonds (distance) P-C4' energy: -135.791 flat angles C4'-P-C4' energy: -151.602 flat angles P-C4'-P energy: -110.235 tors. eta vs tors. theta energy: -211.665 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: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2531.698223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.698223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.851157 (E_RNA) where: Base-Base interactions energy: -1813.339 where: short stacking energy: -750.303 Base-Backbone interact. energy: -3.584 local terms energy: -716.928158 where: bonds (distance) C4'-P energy: -124.725 bonds (distance) P-C4' energy: -136.861 flat angles C4'-P-C4' energy: -150.696 flat angles P-C4'-P energy: -95.709 tors. eta vs tors. theta energy: -208.937 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2435.243819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.243819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.206378 (E_RNA) where: Base-Base interactions energy: -1720.139 where: short stacking energy: -708.949 Base-Backbone interact. energy: -1.081 local terms energy: -716.985796 where: bonds (distance) C4'-P energy: -132.281 bonds (distance) P-C4' energy: -121.508 flat angles C4'-P-C4' energy: -148.620 flat angles P-C4'-P energy: -102.682 tors. eta vs tors. theta energy: -211.895 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2430.269948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.269948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.408106 (E_RNA) where: Base-Base interactions energy: -1731.429 where: short stacking energy: -704.597 Base-Backbone interact. energy: -0.502 local terms energy: -701.476958 where: bonds (distance) C4'-P energy: -123.197 bonds (distance) P-C4' energy: -118.428 flat angles C4'-P-C4' energy: -154.577 flat angles P-C4'-P energy: -103.105 tors. eta vs tors. theta energy: -202.169 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2381.368536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.368536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.714267 (E_RNA) where: Base-Base interactions energy: -1714.800 where: short stacking energy: -692.449 Base-Backbone interact. energy: -2.434 local terms energy: -669.480649 where: bonds (distance) C4'-P energy: -120.363 bonds (distance) P-C4' energy: -116.747 flat angles C4'-P-C4' energy: -135.975 flat angles P-C4'-P energy: -92.723 tors. eta vs tors. theta energy: -203.673 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: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2268.214095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.214095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.036712 (E_RNA) where: Base-Base interactions energy: -1626.233 where: short stacking energy: -645.647 Base-Backbone interact. energy: -1.710 local terms energy: -642.093993 where: bonds (distance) C4'-P energy: -104.368 bonds (distance) P-C4' energy: -118.210 flat angles C4'-P-C4' energy: -141.142 flat angles P-C4'-P energy: -91.652 tors. eta vs tors. theta energy: -186.723 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: 157 Temperature: 1.200000 Total energy: -2225.772438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.772438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.500423 (E_RNA) where: Base-Base interactions energy: -1602.701 where: short stacking energy: -658.949 Base-Backbone interact. energy: -2.812 local terms energy: -622.987539 where: bonds (distance) C4'-P energy: -94.619 bonds (distance) P-C4' energy: -116.358 flat angles C4'-P-C4' energy: -133.563 flat angles P-C4'-P energy: -83.680 tors. eta vs tors. theta energy: -194.767 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: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -2192.498759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.498759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.559099 (E_RNA) where: Base-Base interactions energy: -1575.677 where: short stacking energy: -640.205 Base-Backbone interact. energy: -0.382 local terms energy: -620.499695 where: bonds (distance) C4'-P energy: -105.590 bonds (distance) P-C4' energy: -107.831 flat angles C4'-P-C4' energy: -134.281 flat angles P-C4'-P energy: -88.987 tors. eta vs tors. theta energy: -183.811 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -2064.838841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.838841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.803872 (E_RNA) where: Base-Base interactions energy: -1495.534 where: short stacking energy: -619.022 Base-Backbone interact. energy: 2.464 local terms energy: -578.734420 where: bonds (distance) C4'-P energy: -86.343 bonds (distance) P-C4' energy: -88.755 flat angles C4'-P-C4' energy: -122.460 flat angles P-C4'-P energy: -84.468 tors. eta vs tors. theta energy: -196.708 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -2005.182500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.182500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.154207 (E_RNA) where: Base-Base interactions energy: -1420.231 where: short stacking energy: -591.664 Base-Backbone interact. energy: -1.509 local terms energy: -593.414458 where: bonds (distance) C4'-P energy: -103.971 bonds (distance) P-C4' energy: -117.630 flat angles C4'-P-C4' energy: -128.182 flat angles P-C4'-P energy: -69.510 tors. eta vs tors. theta energy: -174.122 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2572.145509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.145509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.048314 (E_RNA) where: Base-Base interactions energy: -1854.493 where: short stacking energy: -755.759 Base-Backbone interact. energy: -2.446 local terms energy: -717.109731 where: bonds (distance) C4'-P energy: -131.463 bonds (distance) P-C4' energy: -130.695 flat angles C4'-P-C4' energy: -152.469 flat angles P-C4'-P energy: -97.960 tors. eta vs tors. theta energy: -204.523 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2508.041796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.041796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.086239 (E_RNA) where: Base-Base interactions energy: -1774.092 where: short stacking energy: -732.389 Base-Backbone interact. energy: -3.284 local terms energy: -734.710188 where: bonds (distance) C4'-P energy: -130.599 bonds (distance) P-C4' energy: -141.200 flat angles C4'-P-C4' energy: -145.765 flat angles P-C4'-P energy: -104.732 tors. eta vs tors. theta energy: -212.415 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2425.293131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.293131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.803676 (E_RNA) where: Base-Base interactions energy: -1752.339 where: short stacking energy: -725.750 Base-Backbone interact. energy: -2.505 local terms energy: -672.959370 where: bonds (distance) C4'-P energy: -99.960 bonds (distance) P-C4' energy: -112.175 flat angles C4'-P-C4' energy: -152.224 flat angles P-C4'-P energy: -98.041 tors. eta vs tors. theta energy: -210.560 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: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2396.762136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.762136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.576794 (E_RNA) where: Base-Base interactions energy: -1721.873 where: short stacking energy: -709.934 Base-Backbone interact. energy: -0.635 local terms energy: -677.069310 where: bonds (distance) C4'-P energy: -124.770 bonds (distance) P-C4' energy: -131.433 flat angles C4'-P-C4' energy: -124.057 flat angles P-C4'-P energy: -85.510 tors. eta vs tors. theta energy: -211.299 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2417.548816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.548816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.453210 (E_RNA) where: Base-Base interactions energy: -1734.173 where: short stacking energy: -683.643 Base-Backbone interact. energy: -6.620 local terms energy: -679.659895 where: bonds (distance) C4'-P energy: -115.140 bonds (distance) P-C4' energy: -120.473 flat angles C4'-P-C4' energy: -143.829 flat angles P-C4'-P energy: -90.344 tors. eta vs tors. theta energy: -209.873 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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -2260.271094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.271094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.793270 (E_RNA) where: Base-Base interactions energy: -1618.851 where: short stacking energy: -663.219 Base-Backbone interact. energy: -3.567 local terms energy: -640.375247 where: bonds (distance) C4'-P energy: -107.449 bonds (distance) P-C4' energy: -112.046 flat angles C4'-P-C4' energy: -144.513 flat angles P-C4'-P energy: -85.516 tors. eta vs tors. theta energy: -190.851 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -2259.460397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.460397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.260014 (E_RNA) where: Base-Base interactions energy: -1636.875 where: short stacking energy: -682.839 Base-Backbone interact. energy: 1.355 local terms energy: -627.739929 where: bonds (distance) C4'-P energy: -103.921 bonds (distance) P-C4' energy: -100.883 flat angles C4'-P-C4' energy: -144.639 flat angles P-C4'-P energy: -86.818 tors. eta vs tors. theta energy: -191.479 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: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -2178.151882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.151882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.324503 (E_RNA) where: Base-Base interactions energy: -1587.992 where: short stacking energy: -646.808 Base-Backbone interact. energy: 1.944 local terms energy: -598.276800 where: bonds (distance) C4'-P energy: -116.430 bonds (distance) P-C4' energy: -84.655 flat angles C4'-P-C4' energy: -129.435 flat angles P-C4'-P energy: -72.886 tors. eta vs tors. theta energy: -194.871 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: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -2107.092630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.092630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.288543 (E_RNA) where: Base-Base interactions energy: -1567.170 where: short stacking energy: -621.318 Base-Backbone interact. energy: 4.354 local terms energy: -555.472719 where: bonds (distance) C4'-P energy: -90.460 bonds (distance) P-C4' energy: -92.250 flat angles C4'-P-C4' energy: -116.802 flat angles P-C4'-P energy: -74.615 tors. eta vs tors. theta energy: -181.346 Dist. restrs. and SS energy: 11.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1934.695216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.695216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.882153 (E_RNA) where: Base-Base interactions energy: -1416.995 where: short stacking energy: -578.043 Base-Backbone interact. energy: 0.930 local terms energy: -535.816719 where: bonds (distance) C4'-P energy: -88.042 bonds (distance) P-C4' energy: -87.402 flat angles C4'-P-C4' energy: -130.691 flat angles P-C4'-P energy: -65.620 tors. eta vs tors. theta energy: -164.061 Dist. restrs. and SS energy: 17.187 (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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2551.089841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.089841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.034961 (E_RNA) where: Base-Base interactions energy: -1823.212 where: short stacking energy: -760.690 Base-Backbone interact. energy: -0.501 local terms energy: -730.321585 where: bonds (distance) C4'-P energy: -129.087 bonds (distance) P-C4' energy: -119.598 flat angles C4'-P-C4' energy: -157.333 flat angles P-C4'-P energy: -113.368 tors. eta vs tors. theta energy: -210.935 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: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2519.720566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.720566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.735630 (E_RNA) where: Base-Base interactions energy: -1777.001 where: short stacking energy: -741.283 Base-Backbone interact. energy: 0.074 local terms energy: -747.808899 where: bonds (distance) C4'-P energy: -130.524 bonds (distance) P-C4' energy: -134.049 flat angles C4'-P-C4' energy: -153.510 flat angles P-C4'-P energy: -108.660 tors. eta vs tors. theta energy: -221.065 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: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2458.320219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.320219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.732711 (E_RNA) where: Base-Base interactions energy: -1781.664 where: short stacking energy: -739.398 Base-Backbone interact. energy: -2.864 local terms energy: -677.204790 where: bonds (distance) C4'-P energy: -107.074 bonds (distance) P-C4' energy: -114.032 flat angles C4'-P-C4' energy: -147.815 flat angles P-C4'-P energy: -98.416 tors. eta vs tors. theta energy: -209.868 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2375.312408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.312408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.530382 (E_RNA) where: Base-Base interactions energy: -1709.092 where: short stacking energy: -709.954 Base-Backbone interact. energy: -2.717 local terms energy: -666.721519 where: bonds (distance) C4'-P energy: -125.115 bonds (distance) P-C4' energy: -104.950 flat angles C4'-P-C4' energy: -139.897 flat angles P-C4'-P energy: -91.940 tors. eta vs tors. theta energy: -204.819 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: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2358.083170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.083170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.626011 (E_RNA) where: Base-Base interactions energy: -1714.806 where: short stacking energy: -683.295 Base-Backbone interact. energy: 0.655 local terms energy: -647.475377 where: bonds (distance) C4'-P energy: -113.400 bonds (distance) P-C4' energy: -115.819 flat angles C4'-P-C4' energy: -133.957 flat angles P-C4'-P energy: -75.321 tors. eta vs tors. theta energy: -208.979 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2273.272981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.272981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.712850 (E_RNA) where: Base-Base interactions energy: -1627.523 where: short stacking energy: -687.439 Base-Backbone interact. energy: 0.644 local terms energy: -651.833966 where: bonds (distance) C4'-P energy: -115.853 bonds (distance) P-C4' energy: -127.295 flat angles C4'-P-C4' energy: -136.847 flat angles P-C4'-P energy: -78.225 tors. eta vs tors. theta energy: -193.614 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -2249.764009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.764009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.369950 (E_RNA) where: Base-Base interactions energy: -1609.099 where: short stacking energy: -648.966 Base-Backbone interact. energy: 2.708 local terms energy: -645.979402 where: bonds (distance) C4'-P energy: -110.418 bonds (distance) P-C4' energy: -110.101 flat angles C4'-P-C4' energy: -142.966 flat angles P-C4'-P energy: -97.104 tors. eta vs tors. theta energy: -185.390 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: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -2213.589128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.589128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.634812 (E_RNA) where: Base-Base interactions energy: -1614.728 where: short stacking energy: -654.597 Base-Backbone interact. energy: -0.955 local terms energy: -601.952315 where: bonds (distance) C4'-P energy: -96.582 bonds (distance) P-C4' energy: -92.572 flat angles C4'-P-C4' energy: -136.773 flat angles P-C4'-P energy: -83.961 tors. eta vs tors. theta energy: -192.063 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -2071.362164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.362164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.860683 (E_RNA) where: Base-Base interactions energy: -1513.254 where: short stacking energy: -594.728 Base-Backbone interact. energy: -3.666 local terms energy: -562.939951 where: bonds (distance) C4'-P energy: -82.034 bonds (distance) P-C4' energy: -97.881 flat angles C4'-P-C4' energy: -127.418 flat angles P-C4'-P energy: -71.825 tors. eta vs tors. theta energy: -183.783 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1935.125882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.125882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.304633 (E_RNA) where: Base-Base interactions energy: -1427.476 where: short stacking energy: -569.962 Base-Backbone interact. energy: 7.188 local terms energy: -528.016190 where: bonds (distance) C4'-P energy: -78.647 bonds (distance) P-C4' energy: -99.862 flat angles C4'-P-C4' energy: -108.728 flat angles P-C4'-P energy: -74.003 tors. eta vs tors. theta energy: -166.777 Dist. restrs. and SS energy: 13.179 (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: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2563.105171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.105171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.659466 (E_RNA) where: Base-Base interactions energy: -1809.837 where: short stacking energy: -756.140 Base-Backbone interact. energy: -2.247 local terms energy: -753.575373 where: bonds (distance) C4'-P energy: -138.884 bonds (distance) P-C4' energy: -141.170 flat angles C4'-P-C4' energy: -152.014 flat angles P-C4'-P energy: -98.920 tors. eta vs tors. theta energy: -222.587 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2507.640860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.640860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.382440 (E_RNA) where: Base-Base interactions energy: -1828.237 where: short stacking energy: -754.508 Base-Backbone interact. energy: -4.536 local terms energy: -676.609903 where: bonds (distance) C4'-P energy: -117.311 bonds (distance) P-C4' energy: -125.105 flat angles C4'-P-C4' energy: -142.523 flat angles P-C4'-P energy: -88.658 tors. eta vs tors. theta energy: -203.014 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2464.220561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.220561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.631944 (E_RNA) where: Base-Base interactions energy: -1774.645 where: short stacking energy: -704.281 Base-Backbone interact. energy: -2.604 local terms energy: -690.383356 where: bonds (distance) C4'-P energy: -125.903 bonds (distance) P-C4' energy: -114.510 flat angles C4'-P-C4' energy: -143.222 flat angles P-C4'-P energy: -96.932 tors. eta vs tors. theta energy: -209.816 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2367.654446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.654446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.297650 (E_RNA) where: Base-Base interactions energy: -1709.084 where: short stacking energy: -710.073 Base-Backbone interact. energy: 2.374 local terms energy: -663.587193 where: bonds (distance) C4'-P energy: -125.811 bonds (distance) P-C4' energy: -96.069 flat angles C4'-P-C4' energy: -137.114 flat angles P-C4'-P energy: -100.895 tors. eta vs tors. theta energy: -203.700 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2373.160907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.160907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.531247 (E_RNA) where: Base-Base interactions energy: -1703.191 where: short stacking energy: -708.086 Base-Backbone interact. energy: -2.902 local terms energy: -674.438563 where: bonds (distance) C4'-P energy: -100.097 bonds (distance) P-C4' energy: -127.986 flat angles C4'-P-C4' energy: -146.313 flat angles P-C4'-P energy: -93.670 tors. eta vs tors. theta energy: -206.372 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2276.628350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.628350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.904274 (E_RNA) where: Base-Base interactions energy: -1625.179 where: short stacking energy: -671.689 Base-Backbone interact. energy: -2.751 local terms energy: -651.974048 where: bonds (distance) C4'-P energy: -116.760 bonds (distance) P-C4' energy: -120.340 flat angles C4'-P-C4' energy: -136.739 flat angles P-C4'-P energy: -85.167 tors. eta vs tors. theta energy: -192.967 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: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -2222.548303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.548303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.946814 (E_RNA) where: Base-Base interactions energy: -1612.892 where: short stacking energy: -650.587 Base-Backbone interact. energy: -0.032 local terms energy: -613.021979 where: bonds (distance) C4'-P energy: -96.476 bonds (distance) P-C4' energy: -110.973 flat angles C4'-P-C4' energy: -136.803 flat angles P-C4'-P energy: -79.691 tors. eta vs tors. theta energy: -189.078 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -2163.226614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.226614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.927920 (E_RNA) where: Base-Base interactions energy: -1539.373 where: short stacking energy: -614.013 Base-Backbone interact. energy: -0.252 local terms energy: -627.303275 where: bonds (distance) C4'-P energy: -112.853 bonds (distance) P-C4' energy: -120.813 flat angles C4'-P-C4' energy: -129.414 flat angles P-C4'-P energy: -74.218 tors. eta vs tors. theta energy: -190.005 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -2032.311575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.311575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.768280 (E_RNA) where: Base-Base interactions energy: -1475.987 where: short stacking energy: -596.861 Base-Backbone interact. energy: -2.239 local terms energy: -564.542495 where: bonds (distance) C4'-P energy: -102.277 bonds (distance) P-C4' energy: -91.757 flat angles C4'-P-C4' energy: -126.773 flat angles P-C4'-P energy: -71.443 tors. eta vs tors. theta energy: -172.292 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1945.845716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.845716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.619547 (E_RNA) where: Base-Base interactions energy: -1417.712 where: short stacking energy: -565.041 Base-Backbone interact. energy: -1.647 local terms energy: -545.260777 where: bonds (distance) C4'-P energy: -94.937 bonds (distance) P-C4' energy: -98.707 flat angles C4'-P-C4' energy: -120.123 flat angles P-C4'-P energy: -66.708 tors. eta vs tors. theta energy: -164.787 Dist. restrs. and SS energy: 18.774 (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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2546.866121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.866121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.215993 (E_RNA) where: Base-Base interactions energy: -1808.316 where: short stacking energy: -745.305 Base-Backbone interact. energy: -3.007 local terms energy: -738.893035 where: bonds (distance) C4'-P energy: -129.966 bonds (distance) P-C4' energy: -137.692 flat angles C4'-P-C4' energy: -140.048 flat angles P-C4'-P energy: -110.688 tors. eta vs tors. theta energy: -220.499 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: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2528.913436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.913436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.844371 (E_RNA) where: Base-Base interactions energy: -1835.914 where: short stacking energy: -729.596 Base-Backbone interact. energy: -2.907 local terms energy: -694.023604 where: bonds (distance) C4'-P energy: -100.476 bonds (distance) P-C4' energy: -133.895 flat angles C4'-P-C4' energy: -155.962 flat angles P-C4'-P energy: -94.410 tors. eta vs tors. theta energy: -209.280 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2461.208440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.208440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.457916 (E_RNA) where: Base-Base interactions energy: -1767.147 where: short stacking energy: -711.902 Base-Backbone interact. energy: -1.100 local terms energy: -697.210907 where: bonds (distance) C4'-P energy: -111.203 bonds (distance) P-C4' energy: -123.585 flat angles C4'-P-C4' energy: -153.287 flat angles P-C4'-P energy: -96.853 tors. eta vs tors. theta energy: -212.283 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2392.400819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.400819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.725220 (E_RNA) where: Base-Base interactions energy: -1740.284 where: short stacking energy: -695.403 Base-Backbone interact. energy: 3.052 local terms energy: -659.493591 where: bonds (distance) C4'-P energy: -114.517 bonds (distance) P-C4' energy: -107.707 flat angles C4'-P-C4' energy: -144.656 flat angles P-C4'-P energy: -93.656 tors. eta vs tors. theta energy: -198.957 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2331.154610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.154610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.823564 (E_RNA) where: Base-Base interactions energy: -1669.267 where: short stacking energy: -673.121 Base-Backbone interact. energy: -1.447 local terms energy: -665.110197 where: bonds (distance) C4'-P energy: -104.527 bonds (distance) P-C4' energy: -129.338 flat angles C4'-P-C4' energy: -143.270 flat angles P-C4'-P energy: -87.191 tors. eta vs tors. theta energy: -200.784 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2262.782960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.782960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.560810 (E_RNA) where: Base-Base interactions energy: -1645.823 where: short stacking energy: -661.270 Base-Backbone interact. energy: 0.746 local terms energy: -622.483633 where: bonds (distance) C4'-P energy: -118.913 bonds (distance) P-C4' energy: -101.738 flat angles C4'-P-C4' energy: -139.745 flat angles P-C4'-P energy: -84.138 tors. eta vs tors. theta energy: -177.950 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -2236.240694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.240694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.546038 (E_RNA) where: Base-Base interactions energy: -1635.086 where: short stacking energy: -655.363 Base-Backbone interact. energy: -1.632 local terms energy: -603.828362 where: bonds (distance) C4'-P energy: -107.268 bonds (distance) P-C4' energy: -96.433 flat angles C4'-P-C4' energy: -128.308 flat angles P-C4'-P energy: -93.219 tors. eta vs tors. theta energy: -178.601 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -2156.112940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.112940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.495251 (E_RNA) where: Base-Base interactions energy: -1585.286 where: short stacking energy: -641.675 Base-Backbone interact. energy: -1.283 local terms energy: -574.926012 where: bonds (distance) C4'-P energy: -101.884 bonds (distance) P-C4' energy: -97.592 flat angles C4'-P-C4' energy: -124.798 flat angles P-C4'-P energy: -70.337 tors. eta vs tors. theta energy: -180.315 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: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -2059.247657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.247657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.491147 (E_RNA) where: Base-Base interactions energy: -1502.117 where: short stacking energy: -600.592 Base-Backbone interact. energy: 6.365 local terms energy: -568.738213 where: bonds (distance) C4'-P energy: -86.196 bonds (distance) P-C4' energy: -102.923 flat angles C4'-P-C4' energy: -126.280 flat angles P-C4'-P energy: -90.000 tors. eta vs tors. theta energy: -163.340 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: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1948.697713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.697713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.960867 (E_RNA) where: Base-Base interactions energy: -1420.066 where: short stacking energy: -586.259 Base-Backbone interact. energy: -2.769 local terms energy: -539.125530 where: bonds (distance) C4'-P energy: -94.163 bonds (distance) P-C4' energy: -88.373 flat angles C4'-P-C4' energy: -129.346 flat angles P-C4'-P energy: -77.968 tors. eta vs tors. theta energy: -149.275 Dist. restrs. and SS energy: 13.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2558.483876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.483876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.795580 (E_RNA) where: Base-Base interactions energy: -1807.945 where: short stacking energy: -743.433 Base-Backbone interact. energy: -1.873 local terms energy: -751.977727 where: bonds (distance) C4'-P energy: -140.485 bonds (distance) P-C4' energy: -126.699 flat angles C4'-P-C4' energy: -155.845 flat angles P-C4'-P energy: -104.754 tors. eta vs tors. theta energy: -224.196 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: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2521.027463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.027463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.535289 (E_RNA) where: Base-Base interactions energy: -1783.725 where: short stacking energy: -729.915 Base-Backbone interact. energy: 0.218 local terms energy: -742.028568 where: bonds (distance) C4'-P energy: -129.589 bonds (distance) P-C4' energy: -127.704 flat angles C4'-P-C4' energy: -153.123 flat angles P-C4'-P energy: -110.825 tors. eta vs tors. theta energy: -220.787 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: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2482.373189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.373189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.562226 (E_RNA) where: Base-Base interactions energy: -1778.872 where: short stacking energy: -737.924 Base-Backbone interact. energy: -2.617 local terms energy: -704.072983 where: bonds (distance) C4'-P energy: -131.741 bonds (distance) P-C4' energy: -129.783 flat angles C4'-P-C4' energy: -139.357 flat angles P-C4'-P energy: -81.366 tors. eta vs tors. theta energy: -221.826 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2377.797199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.797199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.573511 (E_RNA) where: Base-Base interactions energy: -1703.603 where: short stacking energy: -692.690 Base-Backbone interact. energy: -0.785 local terms energy: -680.185562 where: bonds (distance) C4'-P energy: -129.180 bonds (distance) P-C4' energy: -122.336 flat angles C4'-P-C4' energy: -136.337 flat angles P-C4'-P energy: -93.391 tors. eta vs tors. theta energy: -198.943 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2327.255421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.255421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.211688 (E_RNA) where: Base-Base interactions energy: -1632.136 where: short stacking energy: -696.114 Base-Backbone interact. energy: -0.674 local terms energy: -699.401928 where: bonds (distance) C4'-P energy: -138.061 bonds (distance) P-C4' energy: -119.874 flat angles C4'-P-C4' energy: -149.069 flat angles P-C4'-P energy: -88.271 tors. eta vs tors. theta energy: -204.128 Dist. restrs. and SS energy: 4.956 (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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2291.017719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.017719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.010933 (E_RNA) where: Base-Base interactions energy: -1674.678 where: short stacking energy: -676.252 Base-Backbone interact. energy: -0.941 local terms energy: -619.392302 where: bonds (distance) C4'-P energy: -112.930 bonds (distance) P-C4' energy: -99.423 flat angles C4'-P-C4' energy: -136.049 flat angles P-C4'-P energy: -89.323 tors. eta vs tors. theta energy: -181.668 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2220.910404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.910404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.800735 (E_RNA) where: Base-Base interactions energy: -1615.085 where: short stacking energy: -648.025 Base-Backbone interact. energy: 4.777 local terms energy: -614.493039 where: bonds (distance) C4'-P energy: -92.743 bonds (distance) P-C4' energy: -104.879 flat angles C4'-P-C4' energy: -131.201 flat angles P-C4'-P energy: -87.750 tors. eta vs tors. theta energy: -197.920 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: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -2206.953489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.953489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.592385 (E_RNA) where: Base-Base interactions energy: -1604.807 where: short stacking energy: -632.061 Base-Backbone interact. energy: -2.150 local terms energy: -604.634704 where: bonds (distance) C4'-P energy: -105.268 bonds (distance) P-C4' energy: -111.569 flat angles C4'-P-C4' energy: -126.440 flat angles P-C4'-P energy: -72.083 tors. eta vs tors. theta energy: -189.274 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -2017.255166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.255166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.140675 (E_RNA) where: Base-Base interactions energy: -1469.920 where: short stacking energy: -604.429 Base-Backbone interact. energy: 1.420 local terms energy: -560.640972 where: bonds (distance) C4'-P energy: -85.365 bonds (distance) P-C4' energy: -99.184 flat angles C4'-P-C4' energy: -112.944 flat angles P-C4'-P energy: -90.011 tors. eta vs tors. theta energy: -173.136 Dist. restrs. and SS energy: 11.886 (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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1994.449248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.449248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.299659 (E_RNA) where: Base-Base interactions energy: -1463.478 where: short stacking energy: -594.277 Base-Backbone interact. energy: -2.246 local terms energy: -536.575937 where: bonds (distance) C4'-P energy: -83.624 bonds (distance) P-C4' energy: -101.202 flat angles C4'-P-C4' energy: -115.890 flat angles P-C4'-P energy: -66.653 tors. eta vs tors. theta energy: -169.207 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2559.007830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.007830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.314107 (E_RNA) where: Base-Base interactions energy: -1828.450 where: short stacking energy: -736.284 Base-Backbone interact. energy: -1.271 local terms energy: -732.593593 where: bonds (distance) C4'-P energy: -119.008 bonds (distance) P-C4' energy: -134.913 flat angles C4'-P-C4' energy: -152.870 flat angles P-C4'-P energy: -109.084 tors. eta vs tors. theta energy: -216.719 Dist. restrs. and SS energy: 3.306 (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: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2526.424221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.424221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.905531 (E_RNA) where: Base-Base interactions energy: -1791.674 where: short stacking energy: -724.092 Base-Backbone interact. energy: -3.167 local terms energy: -737.064898 where: bonds (distance) C4'-P energy: -130.826 bonds (distance) P-C4' energy: -128.438 flat angles C4'-P-C4' energy: -152.422 flat angles P-C4'-P energy: -102.962 tors. eta vs tors. theta energy: -222.418 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2472.466022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.466022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.023119 (E_RNA) where: Base-Base interactions energy: -1782.456 where: short stacking energy: -736.780 Base-Backbone interact. energy: -1.101 local terms energy: -692.466242 where: bonds (distance) C4'-P energy: -111.123 bonds (distance) P-C4' energy: -123.580 flat angles C4'-P-C4' energy: -150.472 flat angles P-C4'-P energy: -98.617 tors. eta vs tors. theta energy: -208.675 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2406.232651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.232651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.778536 (E_RNA) where: Base-Base interactions energy: -1731.221 where: short stacking energy: -683.832 Base-Backbone interact. energy: -3.953 local terms energy: -676.604545 where: bonds (distance) C4'-P energy: -113.377 bonds (distance) P-C4' energy: -121.575 flat angles C4'-P-C4' energy: -142.440 flat angles P-C4'-P energy: -102.899 tors. eta vs tors. theta energy: -196.313 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2337.415978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.415978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.631895 (E_RNA) where: Base-Base interactions energy: -1688.565 where: short stacking energy: -692.218 Base-Backbone interact. energy: 2.364 local terms energy: -655.430175 where: bonds (distance) C4'-P energy: -115.890 bonds (distance) P-C4' energy: -112.952 flat angles C4'-P-C4' energy: -140.490 flat angles P-C4'-P energy: -89.936 tors. eta vs tors. theta energy: -196.162 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: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2291.140095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.140095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.232322 (E_RNA) where: Base-Base interactions energy: -1654.096 where: short stacking energy: -675.143 Base-Backbone interact. energy: 1.227 local terms energy: -642.363190 where: bonds (distance) C4'-P energy: -121.223 bonds (distance) P-C4' energy: -114.069 flat angles C4'-P-C4' energy: -135.540 flat angles P-C4'-P energy: -80.970 tors. eta vs tors. theta energy: -190.563 Dist. restrs. and SS energy: 4.092 (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: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2220.199632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.199632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.143530 (E_RNA) where: Base-Base interactions energy: -1631.253 where: short stacking energy: -685.080 Base-Backbone interact. energy: -3.871 local terms energy: -596.019727 where: bonds (distance) C4'-P energy: -93.737 bonds (distance) P-C4' energy: -94.259 flat angles C4'-P-C4' energy: -138.075 flat angles P-C4'-P energy: -77.002 tors. eta vs tors. theta energy: -192.947 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -2167.354449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.354449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.562288 (E_RNA) where: Base-Base interactions energy: -1550.536 where: short stacking energy: -636.853 Base-Backbone interact. energy: -5.313 local terms energy: -618.713480 where: bonds (distance) C4'-P energy: -109.847 bonds (distance) P-C4' energy: -119.682 flat angles C4'-P-C4' energy: -122.054 flat angles P-C4'-P energy: -81.234 tors. eta vs tors. theta energy: -185.898 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -2013.421143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.421143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.627994 (E_RNA) where: Base-Base interactions energy: -1484.726 where: short stacking energy: -601.304 Base-Backbone interact. energy: 3.691 local terms energy: -542.593270 where: bonds (distance) C4'-P energy: -111.340 bonds (distance) P-C4' energy: -86.733 flat angles C4'-P-C4' energy: -109.796 flat angles P-C4'-P energy: -60.949 tors. eta vs tors. theta energy: -173.775 Dist. restrs. and SS energy: 10.207 (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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -2024.431062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.431062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.409279 (E_RNA) where: Base-Base interactions energy: -1461.061 where: short stacking energy: -575.774 Base-Backbone interact. energy: 2.976 local terms energy: -572.323584 where: bonds (distance) C4'-P energy: -117.357 bonds (distance) P-C4' energy: -88.325 flat angles C4'-P-C4' energy: -121.822 flat angles P-C4'-P energy: -78.814 tors. eta vs tors. theta energy: -166.006 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2560.230270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.230270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.685477 (E_RNA) where: Base-Base interactions energy: -1827.484 where: short stacking energy: -766.300 Base-Backbone interact. energy: 1.354 local terms energy: -736.555657 where: bonds (distance) C4'-P energy: -124.635 bonds (distance) P-C4' energy: -123.869 flat angles C4'-P-C4' energy: -157.065 flat angles P-C4'-P energy: -109.471 tors. eta vs tors. theta energy: -221.516 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2511.804682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.804682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.183101 (E_RNA) where: Base-Base interactions energy: -1806.849 where: short stacking energy: -729.185 Base-Backbone interact. energy: -0.808 local terms energy: -706.526415 where: bonds (distance) C4'-P energy: -127.188 bonds (distance) P-C4' energy: -126.826 flat angles C4'-P-C4' energy: -147.237 flat angles P-C4'-P energy: -95.444 tors. eta vs tors. theta energy: -209.832 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2433.926608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.926608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.251017 (E_RNA) where: Base-Base interactions energy: -1775.569 where: short stacking energy: -714.998 Base-Backbone interact. energy: -0.984 local terms energy: -662.698119 where: bonds (distance) C4'-P energy: -116.176 bonds (distance) P-C4' energy: -119.510 flat angles C4'-P-C4' energy: -131.326 flat angles P-C4'-P energy: -88.309 tors. eta vs tors. theta energy: -207.376 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2447.433505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.433505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.025000 (E_RNA) where: Base-Base interactions energy: -1773.653 where: short stacking energy: -729.211 Base-Backbone interact. energy: 5.798 local terms energy: -684.169920 where: bonds (distance) C4'-P energy: -120.244 bonds (distance) P-C4' energy: -116.567 flat angles C4'-P-C4' energy: -145.275 flat angles P-C4'-P energy: -86.284 tors. eta vs tors. theta energy: -215.800 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: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2382.209993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.209993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.860535 (E_RNA) where: Base-Base interactions energy: -1705.882 where: short stacking energy: -718.569 Base-Backbone interact. energy: -3.423 local terms energy: -679.555487 where: bonds (distance) C4'-P energy: -129.296 bonds (distance) P-C4' energy: -121.253 flat angles C4'-P-C4' energy: -142.636 flat angles P-C4'-P energy: -90.372 tors. eta vs tors. theta energy: -195.999 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: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2281.658081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.658081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.086874 (E_RNA) where: Base-Base interactions energy: -1634.993 where: short stacking energy: -680.401 Base-Backbone interact. energy: -1.628 local terms energy: -655.465804 where: bonds (distance) C4'-P energy: -110.597 bonds (distance) P-C4' energy: -118.896 flat angles C4'-P-C4' energy: -137.937 flat angles P-C4'-P energy: -86.321 tors. eta vs tors. theta energy: -201.714 Dist. restrs. and SS energy: 10.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -2194.117678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.117678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.426565 (E_RNA) where: Base-Base interactions energy: -1596.844 where: short stacking energy: -641.188 Base-Backbone interact. energy: -2.159 local terms energy: -600.423720 where: bonds (distance) C4'-P energy: -98.081 bonds (distance) P-C4' energy: -88.059 flat angles C4'-P-C4' energy: -135.408 flat angles P-C4'-P energy: -86.858 tors. eta vs tors. theta energy: -192.019 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -2146.413941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.413941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.759257 (E_RNA) where: Base-Base interactions energy: -1544.676 where: short stacking energy: -633.714 Base-Backbone interact. energy: -5.606 local terms energy: -600.477164 where: bonds (distance) C4'-P energy: -81.557 bonds (distance) P-C4' energy: -106.596 flat angles C4'-P-C4' energy: -139.803 flat angles P-C4'-P energy: -90.493 tors. eta vs tors. theta energy: -182.029 Dist. restrs. and SS energy: 4.345 (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: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -2076.979672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.979672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.577784 (E_RNA) where: Base-Base interactions energy: -1504.477 where: short stacking energy: -614.204 Base-Backbone interact. energy: -2.453 local terms energy: -577.648456 where: bonds (distance) C4'-P energy: -112.011 bonds (distance) P-C4' energy: -84.044 flat angles C4'-P-C4' energy: -115.747 flat angles P-C4'-P energy: -81.580 tors. eta vs tors. theta energy: -184.266 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1952.353899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.353899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.776329 (E_RNA) where: Base-Base interactions energy: -1436.107 where: short stacking energy: -581.355 Base-Backbone interact. energy: -2.676 local terms energy: -526.992956 where: bonds (distance) C4'-P energy: -85.335 bonds (distance) P-C4' energy: -88.954 flat angles C4'-P-C4' energy: -115.693 flat angles P-C4'-P energy: -65.905 tors. eta vs tors. theta energy: -171.107 Dist. restrs. and SS energy: 13.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2566.724412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.724412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.554582 (E_RNA) where: Base-Base interactions energy: -1818.888 where: short stacking energy: -759.234 Base-Backbone interact. energy: -3.497 local terms energy: -748.170425 where: bonds (distance) C4'-P energy: -124.732 bonds (distance) P-C4' energy: -134.871 flat angles C4'-P-C4' energy: -155.552 flat angles P-C4'-P energy: -108.360 tors. eta vs tors. theta energy: -224.656 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2503.035017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.035017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.251252 (E_RNA) where: Base-Base interactions energy: -1821.135 where: short stacking energy: -737.934 Base-Backbone interact. energy: -3.176 local terms energy: -681.939781 where: bonds (distance) C4'-P energy: -105.911 bonds (distance) P-C4' energy: -117.519 flat angles C4'-P-C4' energy: -149.848 flat angles P-C4'-P energy: -102.847 tors. eta vs tors. theta energy: -205.815 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2439.936772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.936772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.327411 (E_RNA) where: Base-Base interactions energy: -1748.318 where: short stacking energy: -700.026 Base-Backbone interact. energy: -4.137 local terms energy: -691.871999 where: bonds (distance) C4'-P energy: -123.495 bonds (distance) P-C4' energy: -117.689 flat angles C4'-P-C4' energy: -140.110 flat angles P-C4'-P energy: -97.698 tors. eta vs tors. theta energy: -212.879 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: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2410.306920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.306920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.220859 (E_RNA) where: Base-Base interactions energy: -1757.692 where: short stacking energy: -725.981 Base-Backbone interact. energy: -0.952 local terms energy: -656.576804 where: bonds (distance) C4'-P energy: -118.167 bonds (distance) P-C4' energy: -103.620 flat angles C4'-P-C4' energy: -143.924 flat angles P-C4'-P energy: -85.022 tors. eta vs tors. theta energy: -205.843 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: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2329.507414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.507414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.326581 (E_RNA) where: Base-Base interactions energy: -1694.748 where: short stacking energy: -697.400 Base-Backbone interact. energy: -1.393 local terms energy: -637.185721 where: bonds (distance) C4'-P energy: -118.804 bonds (distance) P-C4' energy: -100.554 flat angles C4'-P-C4' energy: -139.184 flat angles P-C4'-P energy: -77.870 tors. eta vs tors. theta energy: -200.774 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2295.976552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.976552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.712429 (E_RNA) where: Base-Base interactions energy: -1656.796 where: short stacking energy: -676.518 Base-Backbone interact. energy: -2.997 local terms energy: -638.919348 where: bonds (distance) C4'-P energy: -109.194 bonds (distance) P-C4' energy: -99.859 flat angles C4'-P-C4' energy: -137.993 flat angles P-C4'-P energy: -86.891 tors. eta vs tors. theta energy: -204.981 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2210.179392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.179392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.829284 (E_RNA) where: Base-Base interactions energy: -1584.289 where: short stacking energy: -643.031 Base-Backbone interact. energy: 2.501 local terms energy: -633.040552 where: bonds (distance) C4'-P energy: -107.592 bonds (distance) P-C4' energy: -120.672 flat angles C4'-P-C4' energy: -128.673 flat angles P-C4'-P energy: -84.031 tors. eta vs tors. theta energy: -192.073 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: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -2185.538863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.538863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.735907 (E_RNA) where: Base-Base interactions energy: -1558.874 where: short stacking energy: -641.752 Base-Backbone interact. energy: 4.944 local terms energy: -638.806275 where: bonds (distance) C4'-P energy: -106.424 bonds (distance) P-C4' energy: -123.499 flat angles C4'-P-C4' energy: -143.596 flat angles P-C4'-P energy: -76.342 tors. eta vs tors. theta energy: -188.944 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -2096.803932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.803932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.681429 (E_RNA) where: Base-Base interactions energy: -1514.417 where: short stacking energy: -620.438 Base-Backbone interact. energy: -1.652 local terms energy: -585.612099 where: bonds (distance) C4'-P energy: -104.426 bonds (distance) P-C4' energy: -110.620 flat angles C4'-P-C4' energy: -126.864 flat angles P-C4'-P energy: -77.206 tors. eta vs tors. theta energy: -166.497 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1931.177226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.177226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.360818 (E_RNA) where: Base-Base interactions energy: -1395.073 where: short stacking energy: -565.503 Base-Backbone interact. energy: -1.365 local terms energy: -552.922813 where: bonds (distance) C4'-P energy: -116.441 bonds (distance) P-C4' energy: -101.659 flat angles C4'-P-C4' energy: -93.012 flat angles P-C4'-P energy: -82.930 tors. eta vs tors. theta energy: -158.881 Dist. restrs. and SS energy: 18.184 (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: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2554.304077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.304077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.660200 (E_RNA) where: Base-Base interactions energy: -1827.729 where: short stacking energy: -750.577 Base-Backbone interact. energy: 0.383 local terms energy: -730.313966 where: bonds (distance) C4'-P energy: -126.212 bonds (distance) P-C4' energy: -129.787 flat angles C4'-P-C4' energy: -152.463 flat angles P-C4'-P energy: -99.438 tors. eta vs tors. theta energy: -222.415 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: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2521.753075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.753075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.786468 (E_RNA) where: Base-Base interactions energy: -1819.480 where: short stacking energy: -743.704 Base-Backbone interact. energy: -1.925 local terms energy: -703.380565 where: bonds (distance) C4'-P energy: -111.100 bonds (distance) P-C4' energy: -121.824 flat angles C4'-P-C4' energy: -150.095 flat angles P-C4'-P energy: -108.982 tors. eta vs tors. theta energy: -211.380 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2431.062816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.062816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.067180 (E_RNA) where: Base-Base interactions energy: -1753.807 where: short stacking energy: -716.710 Base-Backbone interact. energy: -3.662 local terms energy: -679.598054 where: bonds (distance) C4'-P energy: -113.497 bonds (distance) P-C4' energy: -126.088 flat angles C4'-P-C4' energy: -146.073 flat angles P-C4'-P energy: -82.650 tors. eta vs tors. theta energy: -211.291 Dist. restrs. and SS energy: 6.004 (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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2412.287438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.287438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.126552 (E_RNA) where: Base-Base interactions energy: -1725.586 where: short stacking energy: -711.063 Base-Backbone interact. energy: 0.034 local terms energy: -690.574078 where: bonds (distance) C4'-P energy: -117.197 bonds (distance) P-C4' energy: -123.308 flat angles C4'-P-C4' energy: -141.744 flat angles P-C4'-P energy: -94.397 tors. eta vs tors. theta energy: -213.929 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: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2315.584151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.584151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.340199 (E_RNA) where: Base-Base interactions energy: -1641.428 where: short stacking energy: -669.277 Base-Backbone interact. energy: -0.472 local terms energy: -678.439410 where: bonds (distance) C4'-P energy: -124.429 bonds (distance) P-C4' energy: -127.507 flat angles C4'-P-C4' energy: -143.895 flat angles P-C4'-P energy: -85.646 tors. eta vs tors. theta energy: -196.963 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2290.361530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.361530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.454233 (E_RNA) where: Base-Base interactions energy: -1652.855 where: short stacking energy: -658.022 Base-Backbone interact. energy: -2.111 local terms energy: -643.488129 where: bonds (distance) C4'-P energy: -105.060 bonds (distance) P-C4' energy: -120.701 flat angles C4'-P-C4' energy: -135.393 flat angles P-C4'-P energy: -88.474 tors. eta vs tors. theta energy: -193.860 Dist. restrs. and SS energy: 8.093 (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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -2244.393891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.393891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.444893 (E_RNA) where: Base-Base interactions energy: -1607.907 where: short stacking energy: -664.653 Base-Backbone interact. energy: -0.156 local terms energy: -638.382179 where: bonds (distance) C4'-P energy: -107.899 bonds (distance) P-C4' energy: -110.014 flat angles C4'-P-C4' energy: -138.969 flat angles P-C4'-P energy: -89.798 tors. eta vs tors. theta energy: -191.703 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: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -2150.048333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.048333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.625677 (E_RNA) where: Base-Base interactions energy: -1591.332 where: short stacking energy: -633.942 Base-Backbone interact. energy: -0.859 local terms energy: -563.433960 where: bonds (distance) C4'-P energy: -92.462 bonds (distance) P-C4' energy: -100.354 flat angles C4'-P-C4' energy: -117.179 flat angles P-C4'-P energy: -74.010 tors. eta vs tors. theta energy: -179.429 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -2051.731476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.731476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.744965 (E_RNA) where: Base-Base interactions energy: -1486.307 where: short stacking energy: -600.474 Base-Backbone interact. energy: 2.832 local terms energy: -572.270217 where: bonds (distance) C4'-P energy: -98.006 bonds (distance) P-C4' energy: -89.036 flat angles C4'-P-C4' energy: -119.656 flat angles P-C4'-P energy: -88.670 tors. eta vs tors. theta energy: -176.902 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1967.617968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.617968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.264807 (E_RNA) where: Base-Base interactions energy: -1440.511 where: short stacking energy: -571.718 Base-Backbone interact. energy: -1.561 local terms energy: -535.192694 where: bonds (distance) C4'-P energy: -94.184 bonds (distance) P-C4' energy: -102.844 flat angles C4'-P-C4' energy: -105.581 flat angles P-C4'-P energy: -73.307 tors. eta vs tors. theta energy: -159.278 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2565.161904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.161904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.245274 (E_RNA) where: Base-Base interactions energy: -1840.804 where: short stacking energy: -762.945 Base-Backbone interact. energy: -2.312 local terms energy: -724.129133 where: bonds (distance) C4'-P energy: -118.895 bonds (distance) P-C4' energy: -134.209 flat angles C4'-P-C4' energy: -154.057 flat angles P-C4'-P energy: -97.455 tors. eta vs tors. theta energy: -219.513 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2510.827982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.827982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.980549 (E_RNA) where: Base-Base interactions energy: -1805.802 where: short stacking energy: -737.716 Base-Backbone interact. energy: -1.064 local terms energy: -707.114483 where: bonds (distance) C4'-P energy: -131.735 bonds (distance) P-C4' energy: -108.413 flat angles C4'-P-C4' energy: -149.013 flat angles P-C4'-P energy: -107.977 tors. eta vs tors. theta energy: -209.977 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: 167 Temperature: 1.000000 Total energy: -2486.308477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.308477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.009457 (E_RNA) where: Base-Base interactions energy: -1786.893 where: short stacking energy: -745.778 Base-Backbone interact. energy: -2.355 local terms energy: -702.761275 where: bonds (distance) C4'-P energy: -123.863 bonds (distance) P-C4' energy: -138.570 flat angles C4'-P-C4' energy: -144.562 flat angles P-C4'-P energy: -90.177 tors. eta vs tors. theta energy: -205.588 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: 4, replica: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2396.744175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.744175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.639299 (E_RNA) where: Base-Base interactions energy: -1723.239 where: short stacking energy: -698.458 Base-Backbone interact. energy: -0.721 local terms energy: -675.679525 where: bonds (distance) C4'-P energy: -103.341 bonds (distance) P-C4' energy: -121.611 flat angles C4'-P-C4' energy: -144.522 flat angles P-C4'-P energy: -99.291 tors. eta vs tors. theta energy: -206.915 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: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2308.832458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.832458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.743276 (E_RNA) where: Base-Base interactions energy: -1662.395 where: short stacking energy: -681.527 Base-Backbone interact. energy: -1.780 local terms energy: -649.568252 where: bonds (distance) C4'-P energy: -100.546 bonds (distance) P-C4' energy: -122.270 flat angles C4'-P-C4' energy: -142.416 flat angles P-C4'-P energy: -89.854 tors. eta vs tors. theta energy: -194.483 Dist. restrs. and SS energy: 4.911 (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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2290.502413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.502413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.763871 (E_RNA) where: Base-Base interactions energy: -1644.319 where: short stacking energy: -672.340 Base-Backbone interact. energy: -3.696 local terms energy: -646.748531 where: bonds (distance) C4'-P energy: -105.010 bonds (distance) P-C4' energy: -103.887 flat angles C4'-P-C4' energy: -134.165 flat angles P-C4'-P energy: -97.138 tors. eta vs tors. theta energy: -206.548 Dist. restrs. and SS energy: 4.261 (S_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: 167 Temperature: 1.200000 Total energy: -2229.557107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.557107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.065534 (E_RNA) where: Base-Base interactions energy: -1608.567 where: short stacking energy: -658.527 Base-Backbone interact. energy: 4.802 local terms energy: -629.300574 where: bonds (distance) C4'-P energy: -107.480 bonds (distance) P-C4' energy: -113.686 flat angles C4'-P-C4' energy: -138.520 flat angles P-C4'-P energy: -78.239 tors. eta vs tors. theta energy: -191.375 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -2170.422123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.422123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.851327 (E_RNA) where: Base-Base interactions energy: -1528.489 where: short stacking energy: -639.961 Base-Backbone interact. energy: 0.173 local terms energy: -648.534758 where: bonds (distance) C4'-P energy: -122.694 bonds (distance) P-C4' energy: -124.313 flat angles C4'-P-C4' energy: -131.109 flat angles P-C4'-P energy: -83.000 tors. eta vs tors. theta energy: -187.418 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -2095.131347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.131347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.506286 (E_RNA) where: Base-Base interactions energy: -1512.541 where: short stacking energy: -630.498 Base-Backbone interact. energy: 3.728 local terms energy: -591.692946 where: bonds (distance) C4'-P energy: -104.654 bonds (distance) P-C4' energy: -101.246 flat angles C4'-P-C4' energy: -117.892 flat angles P-C4'-P energy: -80.878 tors. eta vs tors. theta energy: -187.023 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: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1943.894737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.894737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.997176 (E_RNA) where: Base-Base interactions energy: -1423.442 where: short stacking energy: -555.820 Base-Backbone interact. energy: 1.857 local terms energy: -530.411400 where: bonds (distance) C4'-P energy: -86.081 bonds (distance) P-C4' energy: -119.750 flat angles C4'-P-C4' energy: -102.307 flat angles P-C4'-P energy: -63.359 tors. eta vs tors. theta energy: -158.915 Dist. restrs. and SS energy: 8.102 (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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2559.167370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.167370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.483987 (E_RNA) where: Base-Base interactions energy: -1812.053 where: short stacking energy: -754.902 Base-Backbone interact. energy: -2.681 local terms energy: -746.749827 where: bonds (distance) C4'-P energy: -134.460 bonds (distance) P-C4' energy: -133.516 flat angles C4'-P-C4' energy: -153.623 flat angles P-C4'-P energy: -97.317 tors. eta vs tors. theta energy: -227.834 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2495.217820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.217820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.482885 (E_RNA) where: Base-Base interactions energy: -1815.100 where: short stacking energy: -742.232 Base-Backbone interact. energy: -1.446 local terms energy: -682.937039 where: bonds (distance) C4'-P energy: -105.263 bonds (distance) P-C4' energy: -124.575 flat angles C4'-P-C4' energy: -148.676 flat angles P-C4'-P energy: -88.605 tors. eta vs tors. theta energy: -215.817 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2445.277801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.277801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.181557 (E_RNA) where: Base-Base interactions energy: -1760.378 where: short stacking energy: -750.754 Base-Backbone interact. energy: -0.879 local terms energy: -685.924526 where: bonds (distance) C4'-P energy: -114.780 bonds (distance) P-C4' energy: -114.574 flat angles C4'-P-C4' energy: -147.472 flat angles P-C4'-P energy: -98.763 tors. eta vs tors. theta energy: -210.336 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2426.589325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.589325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.720270 (E_RNA) where: Base-Base interactions energy: -1756.900 where: short stacking energy: -731.076 Base-Backbone interact. energy: -4.584 local terms energy: -669.235580 where: bonds (distance) C4'-P energy: -108.262 bonds (distance) P-C4' energy: -117.020 flat angles C4'-P-C4' energy: -134.974 flat angles P-C4'-P energy: -92.130 tors. eta vs tors. theta energy: -216.850 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2343.878948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.878948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.926709 (E_RNA) where: Base-Base interactions energy: -1672.993 where: short stacking energy: -696.686 Base-Backbone interact. energy: -3.603 local terms energy: -671.330493 where: bonds (distance) C4'-P energy: -106.094 bonds (distance) P-C4' energy: -126.305 flat angles C4'-P-C4' energy: -145.563 flat angles P-C4'-P energy: -91.895 tors. eta vs tors. theta energy: -201.473 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: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2258.478177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.478177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.011065 (E_RNA) where: Base-Base interactions energy: -1635.054 where: short stacking energy: -680.288 Base-Backbone interact. energy: -1.267 local terms energy: -624.689699 where: bonds (distance) C4'-P energy: -98.741 bonds (distance) P-C4' energy: -112.167 flat angles C4'-P-C4' energy: -141.270 flat angles P-C4'-P energy: -81.919 tors. eta vs tors. theta energy: -190.594 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2223.587091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.587091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.240904 (E_RNA) where: Base-Base interactions energy: -1606.629 where: short stacking energy: -648.081 Base-Backbone interact. energy: -0.159 local terms energy: -621.452682 where: bonds (distance) C4'-P energy: -100.532 bonds (distance) P-C4' energy: -108.785 flat angles C4'-P-C4' energy: -133.634 flat angles P-C4'-P energy: -84.077 tors. eta vs tors. theta energy: -194.425 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: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -2167.425697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.425697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.831984 (E_RNA) where: Base-Base interactions energy: -1553.282 where: short stacking energy: -648.892 Base-Backbone interact. energy: 0.329 local terms energy: -620.878868 where: bonds (distance) C4'-P energy: -113.625 bonds (distance) P-C4' energy: -110.861 flat angles C4'-P-C4' energy: -134.614 flat angles P-C4'-P energy: -70.659 tors. eta vs tors. theta energy: -191.120 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -2090.609689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.609689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.842694 (E_RNA) where: Base-Base interactions energy: -1519.531 where: short stacking energy: -602.921 Base-Backbone interact. energy: -0.337 local terms energy: -579.974527 where: bonds (distance) C4'-P energy: -97.114 bonds (distance) P-C4' energy: -119.692 flat angles C4'-P-C4' energy: -129.660 flat angles P-C4'-P energy: -69.217 tors. eta vs tors. theta energy: -164.292 Dist. restrs. and SS energy: 9.233 (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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -2053.964359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.964359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.701481 (E_RNA) where: Base-Base interactions energy: -1466.417 where: short stacking energy: -596.766 Base-Backbone interact. energy: 1.964 local terms energy: -595.248556 where: bonds (distance) C4'-P energy: -98.907 bonds (distance) P-C4' energy: -110.268 flat angles C4'-P-C4' energy: -124.173 flat angles P-C4'-P energy: -73.241 tors. eta vs tors. theta energy: -188.659 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2568.149342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.149342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.132959 (E_RNA) where: Base-Base interactions energy: -1824.147 where: short stacking energy: -775.060 Base-Backbone interact. energy: -4.793 local terms energy: -742.193639 where: bonds (distance) C4'-P energy: -140.261 bonds (distance) P-C4' energy: -122.376 flat angles C4'-P-C4' energy: -150.913 flat angles P-C4'-P energy: -106.352 tors. eta vs tors. theta energy: -222.291 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2465.685888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.685888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.622855 (E_RNA) where: Base-Base interactions energy: -1796.321 where: short stacking energy: -719.294 Base-Backbone interact. energy: -2.798 local terms energy: -671.503924 where: bonds (distance) C4'-P energy: -115.810 bonds (distance) P-C4' energy: -113.839 flat angles C4'-P-C4' energy: -144.686 flat angles P-C4'-P energy: -98.933 tors. eta vs tors. theta energy: -198.235 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: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2463.404250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.404250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.928609 (E_RNA) where: Base-Base interactions energy: -1765.930 where: short stacking energy: -746.683 Base-Backbone interact. energy: -0.888 local terms energy: -699.110583 where: bonds (distance) C4'-P energy: -104.312 bonds (distance) P-C4' energy: -124.531 flat angles C4'-P-C4' energy: -148.475 flat angles P-C4'-P energy: -105.332 tors. eta vs tors. theta energy: -216.459 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2387.439116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.439116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.538562 (E_RNA) where: Base-Base interactions energy: -1721.007 where: short stacking energy: -707.792 Base-Backbone interact. energy: -0.264 local terms energy: -668.267935 where: bonds (distance) C4'-P energy: -110.433 bonds (distance) P-C4' energy: -119.118 flat angles C4'-P-C4' energy: -148.596 flat angles P-C4'-P energy: -92.240 tors. eta vs tors. theta energy: -197.882 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2385.105456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.105456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.332978 (E_RNA) where: Base-Base interactions energy: -1699.934 where: short stacking energy: -688.432 Base-Backbone interact. energy: -0.464 local terms energy: -686.935096 where: bonds (distance) C4'-P energy: -116.364 bonds (distance) P-C4' energy: -130.148 flat angles C4'-P-C4' energy: -148.887 flat angles P-C4'-P energy: -90.266 tors. eta vs tors. theta energy: -201.270 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2283.855232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.855232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.582728 (E_RNA) where: Base-Base interactions energy: -1643.540 where: short stacking energy: -656.686 Base-Backbone interact. energy: -1.801 local terms energy: -643.241753 where: bonds (distance) C4'-P energy: -109.773 bonds (distance) P-C4' energy: -123.996 flat angles C4'-P-C4' energy: -127.972 flat angles P-C4'-P energy: -97.291 tors. eta vs tors. theta energy: -184.210 Dist. restrs. and SS energy: 4.727 (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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2215.011699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.011699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.940943 (E_RNA) where: Base-Base interactions energy: -1580.532 where: short stacking energy: -628.690 Base-Backbone interact. energy: -1.012 local terms energy: -638.396889 where: bonds (distance) C4'-P energy: -100.863 bonds (distance) P-C4' energy: -111.149 flat angles C4'-P-C4' energy: -153.587 flat angles P-C4'-P energy: -83.998 tors. eta vs tors. theta energy: -188.799 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: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -2213.584645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.584645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.252141 (E_RNA) where: Base-Base interactions energy: -1581.564 where: short stacking energy: -656.959 Base-Backbone interact. energy: -0.039 local terms energy: -635.648917 where: bonds (distance) C4'-P energy: -98.218 bonds (distance) P-C4' energy: -119.584 flat angles C4'-P-C4' energy: -140.233 flat angles P-C4'-P energy: -85.537 tors. eta vs tors. theta energy: -192.076 Dist. restrs. and SS energy: 3.667 (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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -2091.387908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.387908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.044810 (E_RNA) where: Base-Base interactions energy: -1511.618 where: short stacking energy: -632.368 Base-Backbone interact. energy: -2.344 local terms energy: -586.082831 where: bonds (distance) C4'-P energy: -88.231 bonds (distance) P-C4' energy: -99.943 flat angles C4'-P-C4' energy: -136.717 flat angles P-C4'-P energy: -71.663 tors. eta vs tors. theta energy: -189.529 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1973.156459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.156459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.233736 (E_RNA) where: Base-Base interactions energy: -1438.190 where: short stacking energy: -556.879 Base-Backbone interact. energy: -3.422 local terms energy: -539.621212 where: bonds (distance) C4'-P energy: -98.786 bonds (distance) P-C4' energy: -92.808 flat angles C4'-P-C4' energy: -121.820 flat angles P-C4'-P energy: -67.150 tors. eta vs tors. theta energy: -159.057 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2566.812160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.812160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.924277 (E_RNA) where: Base-Base interactions energy: -1843.251 where: short stacking energy: -764.894 Base-Backbone interact. energy: -0.934 local terms energy: -723.739710 where: bonds (distance) C4'-P energy: -130.052 bonds (distance) P-C4' energy: -126.154 flat angles C4'-P-C4' energy: -154.553 flat angles P-C4'-P energy: -104.103 tors. eta vs tors. theta energy: -208.879 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2500.618062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.618062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.716069 (E_RNA) where: Base-Base interactions energy: -1807.557 where: short stacking energy: -728.237 Base-Backbone interact. energy: -1.599 local terms energy: -697.560459 where: bonds (distance) C4'-P energy: -117.884 bonds (distance) P-C4' energy: -109.818 flat angles C4'-P-C4' energy: -142.509 flat angles P-C4'-P energy: -114.168 tors. eta vs tors. theta energy: -213.180 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2449.868842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.868842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.296163 (E_RNA) where: Base-Base interactions energy: -1764.599 where: short stacking energy: -716.511 Base-Backbone interact. energy: -1.296 local terms energy: -685.401550 where: bonds (distance) C4'-P energy: -114.123 bonds (distance) P-C4' energy: -117.880 flat angles C4'-P-C4' energy: -152.913 flat angles P-C4'-P energy: -90.424 tors. eta vs tors. theta energy: -210.061 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2432.526550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.526550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.955216 (E_RNA) where: Base-Base interactions energy: -1754.918 where: short stacking energy: -726.806 Base-Backbone interact. energy: -1.282 local terms energy: -678.754954 where: bonds (distance) C4'-P energy: -118.549 bonds (distance) P-C4' energy: -120.107 flat angles C4'-P-C4' energy: -140.606 flat angles P-C4'-P energy: -88.771 tors. eta vs tors. theta energy: -210.722 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2366.395271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.395271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.185223 (E_RNA) where: Base-Base interactions energy: -1718.941 where: short stacking energy: -717.989 Base-Backbone interact. energy: -0.319 local terms energy: -651.925045 where: bonds (distance) C4'-P energy: -104.156 bonds (distance) P-C4' energy: -109.458 flat angles C4'-P-C4' energy: -132.903 flat angles P-C4'-P energy: -98.133 tors. eta vs tors. theta energy: -207.276 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: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2271.204724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.204724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.450575 (E_RNA) where: Base-Base interactions energy: -1653.333 where: short stacking energy: -671.203 Base-Backbone interact. energy: -2.004 local terms energy: -619.114430 where: bonds (distance) C4'-P energy: -109.362 bonds (distance) P-C4' energy: -106.595 flat angles C4'-P-C4' energy: -127.810 flat angles P-C4'-P energy: -77.014 tors. eta vs tors. theta energy: -198.334 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2215.172078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.172078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.912175 (E_RNA) where: Base-Base interactions energy: -1603.591 where: short stacking energy: -643.276 Base-Backbone interact. energy: 0.318 local terms energy: -618.639509 where: bonds (distance) C4'-P energy: -108.109 bonds (distance) P-C4' energy: -117.468 flat angles C4'-P-C4' energy: -128.789 flat angles P-C4'-P energy: -80.876 tors. eta vs tors. theta energy: -183.399 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -2215.070211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.070211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.399105 (E_RNA) where: Base-Base interactions energy: -1596.952 where: short stacking energy: -664.576 Base-Backbone interact. energy: 0.593 local terms energy: -624.040358 where: bonds (distance) C4'-P energy: -93.757 bonds (distance) P-C4' energy: -112.277 flat angles C4'-P-C4' energy: -137.421 flat angles P-C4'-P energy: -83.147 tors. eta vs tors. theta energy: -197.438 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -2127.556387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.556387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.719525 (E_RNA) where: Base-Base interactions energy: -1546.087 where: short stacking energy: -609.163 Base-Backbone interact. energy: -0.609 local terms energy: -589.023557 where: bonds (distance) C4'-P energy: -97.710 bonds (distance) P-C4' energy: -86.945 flat angles C4'-P-C4' energy: -138.099 flat angles P-C4'-P energy: -95.116 tors. eta vs tors. theta energy: -171.153 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -2017.540877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.540877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.197341 (E_RNA) where: Base-Base interactions energy: -1472.338 where: short stacking energy: -594.474 Base-Backbone interact. energy: 1.845 local terms energy: -553.704675 where: bonds (distance) C4'-P energy: -97.733 bonds (distance) P-C4' energy: -114.658 flat angles C4'-P-C4' energy: -123.133 flat angles P-C4'-P energy: -49.802 tors. eta vs tors. theta energy: -168.379 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: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2585.223016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.223016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.819967 (E_RNA) where: Base-Base interactions energy: -1846.406 where: short stacking energy: -755.941 Base-Backbone interact. energy: -2.552 local terms energy: -737.861754 where: bonds (distance) C4'-P energy: -119.242 bonds (distance) P-C4' energy: -143.209 flat angles C4'-P-C4' energy: -151.503 flat angles P-C4'-P energy: -103.164 tors. eta vs tors. theta energy: -220.744 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2473.152176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.152176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.842427 (E_RNA) where: Base-Base interactions energy: -1761.119 where: short stacking energy: -705.034 Base-Backbone interact. energy: 2.725 local terms energy: -718.448713 where: bonds (distance) C4'-P energy: -131.105 bonds (distance) P-C4' energy: -134.282 flat angles C4'-P-C4' energy: -141.429 flat angles P-C4'-P energy: -103.078 tors. eta vs tors. theta energy: -208.555 Dist. restrs. and SS energy: 3.690 (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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2443.322259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.322259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.675498 (E_RNA) where: Base-Base interactions energy: -1736.737 where: short stacking energy: -699.402 Base-Backbone interact. energy: -1.380 local terms energy: -708.558610 where: bonds (distance) C4'-P energy: -123.967 bonds (distance) P-C4' energy: -116.330 flat angles C4'-P-C4' energy: -155.951 flat angles P-C4'-P energy: -103.079 tors. eta vs tors. theta energy: -209.232 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: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2408.885055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.885055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.718810 (E_RNA) where: Base-Base interactions energy: -1738.184 where: short stacking energy: -728.063 Base-Backbone interact. energy: -0.551 local terms energy: -674.984665 where: bonds (distance) C4'-P energy: -107.561 bonds (distance) P-C4' energy: -127.729 flat angles C4'-P-C4' energy: -143.413 flat angles P-C4'-P energy: -82.984 tors. eta vs tors. theta energy: -213.299 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: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2370.558074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.558074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.448882 (E_RNA) where: Base-Base interactions energy: -1696.016 where: short stacking energy: -704.901 Base-Backbone interact. energy: -0.456 local terms energy: -676.976990 where: bonds (distance) C4'-P energy: -116.424 bonds (distance) P-C4' energy: -128.857 flat angles C4'-P-C4' energy: -143.692 flat angles P-C4'-P energy: -87.233 tors. eta vs tors. theta energy: -200.771 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2267.948202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.948202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.467638 (E_RNA) where: Base-Base interactions energy: -1616.671 where: short stacking energy: -666.448 Base-Backbone interact. energy: -0.732 local terms energy: -658.064081 where: bonds (distance) C4'-P energy: -122.013 bonds (distance) P-C4' energy: -105.318 flat angles C4'-P-C4' energy: -143.242 flat angles P-C4'-P energy: -89.824 tors. eta vs tors. theta energy: -197.667 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2276.738840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.738840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.773698 (E_RNA) where: Base-Base interactions energy: -1642.121 where: short stacking energy: -688.975 Base-Backbone interact. energy: -3.473 local terms energy: -634.179363 where: bonds (distance) C4'-P energy: -116.576 bonds (distance) P-C4' energy: -107.565 flat angles C4'-P-C4' energy: -134.051 flat angles P-C4'-P energy: -91.118 tors. eta vs tors. theta energy: -184.870 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -2179.129309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.129309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.485617 (E_RNA) where: Base-Base interactions energy: -1596.935 where: short stacking energy: -653.069 Base-Backbone interact. energy: 0.257 local terms energy: -586.807566 where: bonds (distance) C4'-P energy: -84.163 bonds (distance) P-C4' energy: -108.029 flat angles C4'-P-C4' energy: -120.646 flat angles P-C4'-P energy: -84.395 tors. eta vs tors. theta energy: -189.574 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: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -2142.673743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.673743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.167099 (E_RNA) where: Base-Base interactions energy: -1583.719 where: short stacking energy: -644.936 Base-Backbone interact. energy: -2.673 local terms energy: -562.775034 where: bonds (distance) C4'-P energy: -82.898 bonds (distance) P-C4' energy: -102.975 flat angles C4'-P-C4' energy: -115.027 flat angles P-C4'-P energy: -71.924 tors. eta vs tors. theta energy: -189.952 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: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -2071.717440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.717440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.026649 (E_RNA) where: Base-Base interactions energy: -1496.699 where: short stacking energy: -601.871 Base-Backbone interact. energy: -0.436 local terms energy: -579.891664 where: bonds (distance) C4'-P energy: -84.204 bonds (distance) P-C4' energy: -113.472 flat angles C4'-P-C4' energy: -126.008 flat angles P-C4'-P energy: -84.113 tors. eta vs tors. theta energy: -172.095 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2582.551254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.551254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.188450 (E_RNA) where: Base-Base interactions energy: -1837.049 where: short stacking energy: -761.082 Base-Backbone interact. energy: -2.461 local terms energy: -744.678114 where: bonds (distance) C4'-P energy: -126.121 bonds (distance) P-C4' energy: -125.472 flat angles C4'-P-C4' energy: -160.118 flat angles P-C4'-P energy: -107.309 tors. eta vs tors. theta energy: -225.658 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2510.233655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.233655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.211086 (E_RNA) where: Base-Base interactions energy: -1808.345 where: short stacking energy: -734.630 Base-Backbone interact. energy: -1.515 local terms energy: -702.350734 where: bonds (distance) C4'-P energy: -115.501 bonds (distance) P-C4' energy: -119.602 flat angles C4'-P-C4' energy: -150.831 flat angles P-C4'-P energy: -104.576 tors. eta vs tors. theta energy: -211.842 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2500.000125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.000125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.056764 (E_RNA) where: Base-Base interactions energy: -1814.979 where: short stacking energy: -744.350 Base-Backbone interact. energy: -1.493 local terms energy: -685.585392 where: bonds (distance) C4'-P energy: -123.399 bonds (distance) P-C4' energy: -125.836 flat angles C4'-P-C4' energy: -144.072 flat angles P-C4'-P energy: -85.302 tors. eta vs tors. theta energy: -206.977 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2436.822381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.822381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.646281 (E_RNA) where: Base-Base interactions energy: -1749.364 where: short stacking energy: -707.779 Base-Backbone interact. energy: -4.750 local terms energy: -685.532334 where: bonds (distance) C4'-P energy: -107.673 bonds (distance) P-C4' energy: -118.566 flat angles C4'-P-C4' energy: -145.908 flat angles P-C4'-P energy: -101.031 tors. eta vs tors. theta energy: -212.354 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2362.872386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.872386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.809802 (E_RNA) where: Base-Base interactions energy: -1708.252 where: short stacking energy: -696.229 Base-Backbone interact. energy: -1.926 local terms energy: -656.632333 where: bonds (distance) C4'-P energy: -104.226 bonds (distance) P-C4' energy: -108.200 flat angles C4'-P-C4' energy: -148.791 flat angles P-C4'-P energy: -98.151 tors. eta vs tors. theta energy: -197.265 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2283.311532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.311532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.220433 (E_RNA) where: Base-Base interactions energy: -1643.204 where: short stacking energy: -670.493 Base-Backbone interact. energy: -2.516 local terms energy: -641.500542 where: bonds (distance) C4'-P energy: -104.520 bonds (distance) P-C4' energy: -105.242 flat angles C4'-P-C4' energy: -142.107 flat angles P-C4'-P energy: -100.846 tors. eta vs tors. theta energy: -188.785 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: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -2226.862603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.862603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.485236 (E_RNA) where: Base-Base interactions energy: -1588.492 where: short stacking energy: -659.354 Base-Backbone interact. energy: 1.107 local terms energy: -643.100132 where: bonds (distance) C4'-P energy: -107.283 bonds (distance) P-C4' energy: -106.226 flat angles C4'-P-C4' energy: -149.327 flat angles P-C4'-P energy: -76.598 tors. eta vs tors. theta energy: -203.665 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: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -2185.462484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.462484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.093971 (E_RNA) where: Base-Base interactions energy: -1571.211 where: short stacking energy: -642.305 Base-Backbone interact. energy: -2.216 local terms energy: -615.667047 where: bonds (distance) C4'-P energy: -92.790 bonds (distance) P-C4' energy: -111.481 flat angles C4'-P-C4' energy: -136.375 flat angles P-C4'-P energy: -83.992 tors. eta vs tors. theta energy: -191.030 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: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -2180.605503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.605503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.767203 (E_RNA) where: Base-Base interactions energy: -1567.625 where: short stacking energy: -640.582 Base-Backbone interact. energy: 1.520 local terms energy: -621.662295 where: bonds (distance) C4'-P energy: -104.312 bonds (distance) P-C4' energy: -120.909 flat angles C4'-P-C4' energy: -129.331 flat angles P-C4'-P energy: -76.573 tors. eta vs tors. theta energy: -190.537 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -2032.499635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.499635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.087419 (E_RNA) where: Base-Base interactions energy: -1510.038 where: short stacking energy: -623.815 Base-Backbone interact. energy: -0.955 local terms energy: -524.093814 where: bonds (distance) C4'-P energy: -81.895 bonds (distance) P-C4' energy: -97.232 flat angles C4'-P-C4' energy: -106.024 flat angles P-C4'-P energy: -60.546 tors. eta vs tors. theta energy: -178.397 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2576.486004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.486004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.122179 (E_RNA) where: Base-Base interactions energy: -1833.215 where: short stacking energy: -766.710 Base-Backbone interact. energy: -0.754 local terms energy: -744.153676 where: bonds (distance) C4'-P energy: -134.752 bonds (distance) P-C4' energy: -122.643 flat angles C4'-P-C4' energy: -159.337 flat angles P-C4'-P energy: -112.432 tors. eta vs tors. theta energy: -214.990 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2513.237129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.237129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.906088 (E_RNA) where: Base-Base interactions energy: -1792.009 where: short stacking energy: -735.211 Base-Backbone interact. energy: -2.442 local terms energy: -720.454811 where: bonds (distance) C4'-P energy: -115.153 bonds (distance) P-C4' energy: -115.463 flat angles C4'-P-C4' energy: -159.256 flat angles P-C4'-P energy: -110.218 tors. eta vs tors. theta energy: -220.365 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2452.826061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.826061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.090436 (E_RNA) where: Base-Base interactions energy: -1753.435 where: short stacking energy: -725.007 Base-Backbone interact. energy: -2.631 local terms energy: -699.024707 where: bonds (distance) C4'-P energy: -107.920 bonds (distance) P-C4' energy: -131.409 flat angles C4'-P-C4' energy: -145.908 flat angles P-C4'-P energy: -103.997 tors. eta vs tors. theta energy: -209.791 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2428.375135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.375135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.361177 (E_RNA) where: Base-Base interactions energy: -1730.782 where: short stacking energy: -711.552 Base-Backbone interact. energy: 0.471 local terms energy: -702.049862 where: bonds (distance) C4'-P energy: -121.660 bonds (distance) P-C4' energy: -123.836 flat angles C4'-P-C4' energy: -152.920 flat angles P-C4'-P energy: -103.941 tors. eta vs tors. theta energy: -199.692 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2359.406496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.406496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.930721 (E_RNA) where: Base-Base interactions energy: -1713.964 where: short stacking energy: -715.056 Base-Backbone interact. energy: -0.474 local terms energy: -647.492686 where: bonds (distance) C4'-P energy: -115.666 bonds (distance) P-C4' energy: -112.722 flat angles C4'-P-C4' energy: -130.036 flat angles P-C4'-P energy: -93.214 tors. eta vs tors. theta energy: -195.856 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: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2279.963820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.963820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.527947 (E_RNA) where: Base-Base interactions energy: -1652.509 where: short stacking energy: -691.144 Base-Backbone interact. energy: -3.376 local terms energy: -629.642733 where: bonds (distance) C4'-P energy: -104.815 bonds (distance) P-C4' energy: -105.847 flat angles C4'-P-C4' energy: -129.233 flat angles P-C4'-P energy: -83.954 tors. eta vs tors. theta energy: -205.793 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2263.336717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.336717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.358872 (E_RNA) where: Base-Base interactions energy: -1646.208 where: short stacking energy: -662.630 Base-Backbone interact. energy: -2.021 local terms energy: -620.129761 where: bonds (distance) C4'-P energy: -105.893 bonds (distance) P-C4' energy: -115.590 flat angles C4'-P-C4' energy: -135.790 flat angles P-C4'-P energy: -76.311 tors. eta vs tors. theta energy: -186.545 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -2145.558449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.558449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.970971 (E_RNA) where: Base-Base interactions energy: -1577.458 where: short stacking energy: -644.133 Base-Backbone interact. energy: 3.893 local terms energy: -575.405913 where: bonds (distance) C4'-P energy: -97.844 bonds (distance) P-C4' energy: -102.732 flat angles C4'-P-C4' energy: -107.867 flat angles P-C4'-P energy: -93.995 tors. eta vs tors. theta energy: -172.968 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -2159.128866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.128866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.006108 (E_RNA) where: Base-Base interactions energy: -1579.277 where: short stacking energy: -636.971 Base-Backbone interact. energy: 8.950 local terms energy: -595.679222 where: bonds (distance) C4'-P energy: -97.744 bonds (distance) P-C4' energy: -101.176 flat angles C4'-P-C4' energy: -123.341 flat angles P-C4'-P energy: -81.752 tors. eta vs tors. theta energy: -191.666 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -2065.539753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.539753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.907616 (E_RNA) where: Base-Base interactions energy: -1503.342 where: short stacking energy: -597.601 Base-Backbone interact. energy: -2.184 local terms energy: -569.381957 where: bonds (distance) C4'-P energy: -89.564 bonds (distance) P-C4' energy: -102.093 flat angles C4'-P-C4' energy: -125.578 flat angles P-C4'-P energy: -84.977 tors. eta vs tors. theta energy: -167.170 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2569.809454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.809454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.374189 (E_RNA) where: Base-Base interactions energy: -1845.954 where: short stacking energy: -764.006 Base-Backbone interact. energy: -0.017 local terms energy: -725.402759 where: bonds (distance) C4'-P energy: -125.658 bonds (distance) P-C4' energy: -131.122 flat angles C4'-P-C4' energy: -155.110 flat angles P-C4'-P energy: -96.328 tors. eta vs tors. theta energy: -217.184 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2524.883699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.883699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.317701 (E_RNA) where: Base-Base interactions energy: -1809.960 where: short stacking energy: -747.626 Base-Backbone interact. energy: -2.601 local terms energy: -714.755951 where: bonds (distance) C4'-P energy: -116.381 bonds (distance) P-C4' energy: -124.469 flat angles C4'-P-C4' energy: -146.996 flat angles P-C4'-P energy: -110.418 tors. eta vs tors. theta energy: -216.492 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2453.248484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.248484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.889659 (E_RNA) where: Base-Base interactions energy: -1760.774 where: short stacking energy: -699.538 Base-Backbone interact. energy: -1.855 local terms energy: -695.260612 where: bonds (distance) C4'-P energy: -116.336 bonds (distance) P-C4' energy: -117.987 flat angles C4'-P-C4' energy: -154.396 flat angles P-C4'-P energy: -95.365 tors. eta vs tors. theta energy: -211.176 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: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2435.265474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.265474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.970874 (E_RNA) where: Base-Base interactions energy: -1748.968 where: short stacking energy: -695.088 Base-Backbone interact. energy: -0.788 local terms energy: -688.214220 where: bonds (distance) C4'-P energy: -119.081 bonds (distance) P-C4' energy: -132.259 flat angles C4'-P-C4' energy: -144.181 flat angles P-C4'-P energy: -94.193 tors. eta vs tors. theta energy: -198.501 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2366.474547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.474547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.951718 (E_RNA) where: Base-Base interactions energy: -1681.077 where: short stacking energy: -678.325 Base-Backbone interact. energy: -0.834 local terms energy: -688.040878 where: bonds (distance) C4'-P energy: -125.189 bonds (distance) P-C4' energy: -122.612 flat angles C4'-P-C4' energy: -144.251 flat angles P-C4'-P energy: -100.259 tors. eta vs tors. theta energy: -195.730 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2269.936682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.936682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.988123 (E_RNA) where: Base-Base interactions energy: -1628.613 where: short stacking energy: -682.777 Base-Backbone interact. energy: -3.373 local terms energy: -642.001840 where: bonds (distance) C4'-P energy: -103.456 bonds (distance) P-C4' energy: -103.601 flat angles C4'-P-C4' energy: -139.280 flat angles P-C4'-P energy: -80.697 tors. eta vs tors. theta energy: -214.969 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -2244.713352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.713352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.031901 (E_RNA) where: Base-Base interactions energy: -1619.004 where: short stacking energy: -660.813 Base-Backbone interact. energy: -1.218 local terms energy: -625.810007 where: bonds (distance) C4'-P energy: -84.774 bonds (distance) P-C4' energy: -104.620 flat angles C4'-P-C4' energy: -149.826 flat angles P-C4'-P energy: -95.565 tors. eta vs tors. theta energy: -191.025 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -2192.121512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.121512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.647205 (E_RNA) where: Base-Base interactions energy: -1616.964 where: short stacking energy: -650.355 Base-Backbone interact. energy: -3.860 local terms energy: -574.824111 where: bonds (distance) C4'-P energy: -102.738 bonds (distance) P-C4' energy: -95.174 flat angles C4'-P-C4' energy: -112.195 flat angles P-C4'-P energy: -78.743 tors. eta vs tors. theta energy: -185.975 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: 174 Temperature: 1.300000 Total energy: -2144.179410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.179410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.286145 (E_RNA) where: Base-Base interactions energy: -1569.234 where: short stacking energy: -632.575 Base-Backbone interact. energy: 6.830 local terms energy: -585.882020 where: bonds (distance) C4'-P energy: -106.012 bonds (distance) P-C4' energy: -107.808 flat angles C4'-P-C4' energy: -127.470 flat angles P-C4'-P energy: -56.028 tors. eta vs tors. theta energy: -188.564 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: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -2077.116061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.116061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.521316 (E_RNA) where: Base-Base interactions energy: -1495.282 where: short stacking energy: -597.870 Base-Backbone interact. energy: -1.857 local terms energy: -586.382305 where: bonds (distance) C4'-P energy: -95.613 bonds (distance) P-C4' energy: -105.302 flat angles C4'-P-C4' energy: -134.637 flat angles P-C4'-P energy: -71.319 tors. eta vs tors. theta energy: -179.511 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2578.713509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.713509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.653897 (E_RNA) where: Base-Base interactions energy: -1843.029 where: short stacking energy: -788.777 Base-Backbone interact. energy: 5.528 local terms energy: -744.153119 where: bonds (distance) C4'-P energy: -122.930 bonds (distance) P-C4' energy: -139.688 flat angles C4'-P-C4' energy: -151.789 flat angles P-C4'-P energy: -105.007 tors. eta vs tors. theta energy: -224.738 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: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2531.094742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.094742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.206435 (E_RNA) where: Base-Base interactions energy: -1812.535 where: short stacking energy: -736.184 Base-Backbone interact. energy: -4.546 local terms energy: -716.125247 where: bonds (distance) C4'-P energy: -124.713 bonds (distance) P-C4' energy: -128.510 flat angles C4'-P-C4' energy: -143.680 flat angles P-C4'-P energy: -100.708 tors. eta vs tors. theta energy: -218.514 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2441.265532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.265532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.523121 (E_RNA) where: Base-Base interactions energy: -1730.136 where: short stacking energy: -697.082 Base-Backbone interact. energy: 0.162 local terms energy: -714.548760 where: bonds (distance) C4'-P energy: -127.675 bonds (distance) P-C4' energy: -139.283 flat angles C4'-P-C4' energy: -147.146 flat angles P-C4'-P energy: -93.965 tors. eta vs tors. theta energy: -206.480 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: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2421.690075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.690075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.514134 (E_RNA) where: Base-Base interactions energy: -1757.505 where: short stacking energy: -707.356 Base-Backbone interact. energy: -2.078 local terms energy: -663.930761 where: bonds (distance) C4'-P energy: -104.576 bonds (distance) P-C4' energy: -115.679 flat angles C4'-P-C4' energy: -135.502 flat angles P-C4'-P energy: -103.326 tors. eta vs tors. theta energy: -204.847 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2357.043822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.043822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.524544 (E_RNA) where: Base-Base interactions energy: -1678.141 where: short stacking energy: -698.958 Base-Backbone interact. energy: -3.708 local terms energy: -678.675572 where: bonds (distance) C4'-P energy: -123.711 bonds (distance) P-C4' energy: -111.986 flat angles C4'-P-C4' energy: -137.154 flat angles P-C4'-P energy: -99.467 tors. eta vs tors. theta energy: -206.358 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2289.902759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.902759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.764494 (E_RNA) where: Base-Base interactions energy: -1639.837 where: short stacking energy: -661.462 Base-Backbone interact. energy: -3.094 local terms energy: -652.832631 where: bonds (distance) C4'-P energy: -110.910 bonds (distance) P-C4' energy: -114.078 flat angles C4'-P-C4' energy: -145.314 flat angles P-C4'-P energy: -88.422 tors. eta vs tors. theta energy: -194.108 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -2275.408263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.408263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.426681 (E_RNA) where: Base-Base interactions energy: -1619.687 where: short stacking energy: -664.013 Base-Backbone interact. energy: -0.932 local terms energy: -658.807499 where: bonds (distance) C4'-P energy: -106.824 bonds (distance) P-C4' energy: -118.422 flat angles C4'-P-C4' energy: -147.105 flat angles P-C4'-P energy: -83.448 tors. eta vs tors. theta energy: -203.008 Dist. restrs. and SS energy: 4.018 (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: 175 Temperature: 1.250000 Total energy: -2167.991154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.991154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.257767 (E_RNA) where: Base-Base interactions energy: -1566.037 where: short stacking energy: -641.718 Base-Backbone interact. energy: 1.543 local terms energy: -607.763313 where: bonds (distance) C4'-P energy: -94.403 bonds (distance) P-C4' energy: -122.747 flat angles C4'-P-C4' energy: -123.378 flat angles P-C4'-P energy: -91.413 tors. eta vs tors. theta energy: -175.823 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -2191.855416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.855416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.863644 (E_RNA) where: Base-Base interactions energy: -1570.795 where: short stacking energy: -641.657 Base-Backbone interact. energy: 0.185 local terms energy: -626.253676 where: bonds (distance) C4'-P energy: -91.436 bonds (distance) P-C4' energy: -110.499 flat angles C4'-P-C4' energy: -132.381 flat angles P-C4'-P energy: -85.227 tors. eta vs tors. theta energy: -206.710 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -2072.920778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.920778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.249459 (E_RNA) where: Base-Base interactions energy: -1523.161 where: short stacking energy: -630.504 Base-Backbone interact. energy: -2.286 local terms energy: -553.802775 where: bonds (distance) C4'-P energy: -70.922 bonds (distance) P-C4' energy: -102.287 flat angles C4'-P-C4' energy: -117.838 flat angles P-C4'-P energy: -85.921 tors. eta vs tors. theta energy: -176.835 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: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2550.669684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.669684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.855551 (E_RNA) where: Base-Base interactions energy: -1828.058 where: short stacking energy: -761.062 Base-Backbone interact. energy: -2.198 local terms energy: -725.599662 where: bonds (distance) C4'-P energy: -127.894 bonds (distance) P-C4' energy: -124.063 flat angles C4'-P-C4' energy: -151.980 flat angles P-C4'-P energy: -106.225 tors. eta vs tors. theta energy: -215.438 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2555.347553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.347553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.043647 (E_RNA) where: Base-Base interactions energy: -1808.266 where: short stacking energy: -744.571 Base-Backbone interact. energy: -5.167 local terms energy: -744.610400 where: bonds (distance) C4'-P energy: -131.356 bonds (distance) P-C4' energy: -136.918 flat angles C4'-P-C4' energy: -143.001 flat angles P-C4'-P energy: -110.672 tors. eta vs tors. theta energy: -222.663 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2457.035896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.035896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.710447 (E_RNA) where: Base-Base interactions energy: -1786.016 where: short stacking energy: -735.163 Base-Backbone interact. energy: 0.364 local terms energy: -678.058496 where: bonds (distance) C4'-P energy: -113.557 bonds (distance) P-C4' energy: -113.095 flat angles C4'-P-C4' energy: -148.100 flat angles P-C4'-P energy: -96.012 tors. eta vs tors. theta energy: -207.295 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2406.488650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.488650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.318821 (E_RNA) where: Base-Base interactions energy: -1732.275 where: short stacking energy: -721.496 Base-Backbone interact. energy: 2.923 local terms energy: -679.966231 where: bonds (distance) C4'-P energy: -118.363 bonds (distance) P-C4' energy: -107.733 flat angles C4'-P-C4' energy: -150.321 flat angles P-C4'-P energy: -104.048 tors. eta vs tors. theta energy: -199.502 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: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2341.708934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.708934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.256672 (E_RNA) where: Base-Base interactions energy: -1682.758 where: short stacking energy: -695.313 Base-Backbone interact. energy: -2.450 local terms energy: -661.048836 where: bonds (distance) C4'-P energy: -103.321 bonds (distance) P-C4' energy: -121.907 flat angles C4'-P-C4' energy: -136.916 flat angles P-C4'-P energy: -91.163 tors. eta vs tors. theta energy: -207.743 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2259.134969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.134969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.787988 (E_RNA) where: Base-Base interactions energy: -1619.585 where: short stacking energy: -675.626 Base-Backbone interact. energy: 2.150 local terms energy: -646.353517 where: bonds (distance) C4'-P energy: -123.344 bonds (distance) P-C4' energy: -112.149 flat angles C4'-P-C4' energy: -127.143 flat angles P-C4'-P energy: -82.901 tors. eta vs tors. theta energy: -200.816 Dist. restrs. and SS energy: 4.653 (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: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -2231.303652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.303652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.019981 (E_RNA) where: Base-Base interactions energy: -1600.906 where: short stacking energy: -632.196 Base-Backbone interact. energy: 0.753 local terms energy: -632.867065 where: bonds (distance) C4'-P energy: -108.225 bonds (distance) P-C4' energy: -123.193 flat angles C4'-P-C4' energy: -119.800 flat angles P-C4'-P energy: -91.505 tors. eta vs tors. theta energy: -190.143 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -2125.781832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.781832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.914632 (E_RNA) where: Base-Base interactions energy: -1505.926 where: short stacking energy: -618.850 Base-Backbone interact. energy: 0.612 local terms energy: -627.600349 where: bonds (distance) C4'-P energy: -99.692 bonds (distance) P-C4' energy: -123.182 flat angles C4'-P-C4' energy: -133.881 flat angles P-C4'-P energy: -84.465 tors. eta vs tors. theta energy: -186.381 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: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -2144.402355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.402355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.562152 (E_RNA) where: Base-Base interactions energy: -1540.985 where: short stacking energy: -641.294 Base-Backbone interact. energy: -1.524 local terms energy: -606.053024 where: bonds (distance) C4'-P energy: -88.500 bonds (distance) P-C4' energy: -116.614 flat angles C4'-P-C4' energy: -120.120 flat angles P-C4'-P energy: -83.303 tors. eta vs tors. theta energy: -197.516 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -2020.302454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.302454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.075419 (E_RNA) where: Base-Base interactions energy: -1482.798 where: short stacking energy: -599.625 Base-Backbone interact. energy: 0.581 local terms energy: -543.858537 where: bonds (distance) C4'-P energy: -100.588 bonds (distance) P-C4' energy: -79.604 flat angles C4'-P-C4' energy: -107.762 flat angles P-C4'-P energy: -77.249 tors. eta vs tors. theta energy: -178.655 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2571.157339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.157339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.132590 (E_RNA) where: Base-Base interactions energy: -1829.278 where: short stacking energy: -760.484 Base-Backbone interact. energy: -2.156 local terms energy: -744.698781 where: bonds (distance) C4'-P energy: -126.296 bonds (distance) P-C4' energy: -137.216 flat angles C4'-P-C4' energy: -155.765 flat angles P-C4'-P energy: -97.598 tors. eta vs tors. theta energy: -227.824 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: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2510.741541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.741541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.848965 (E_RNA) where: Base-Base interactions energy: -1799.333 where: short stacking energy: -729.374 Base-Backbone interact. energy: -0.017 local terms energy: -714.499229 where: bonds (distance) C4'-P energy: -126.027 bonds (distance) P-C4' energy: -133.057 flat angles C4'-P-C4' energy: -154.839 flat angles P-C4'-P energy: -89.996 tors. eta vs tors. theta energy: -210.580 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2444.358857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.358857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.431522 (E_RNA) where: Base-Base interactions energy: -1761.638 where: short stacking energy: -727.610 Base-Backbone interact. energy: -4.501 local terms energy: -681.292577 where: bonds (distance) C4'-P energy: -127.780 bonds (distance) P-C4' energy: -120.106 flat angles C4'-P-C4' energy: -137.360 flat angles P-C4'-P energy: -92.398 tors. eta vs tors. theta energy: -203.649 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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2420.350716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.350716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.747665 (E_RNA) where: Base-Base interactions energy: -1696.089 where: short stacking energy: -690.328 Base-Backbone interact. energy: -1.011 local terms energy: -725.647696 where: bonds (distance) C4'-P energy: -124.671 bonds (distance) P-C4' energy: -128.014 flat angles C4'-P-C4' energy: -151.974 flat angles P-C4'-P energy: -108.464 tors. eta vs tors. theta energy: -212.525 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: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2320.070346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.070346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.778075 (E_RNA) where: Base-Base interactions energy: -1674.186 where: short stacking energy: -711.950 Base-Backbone interact. energy: -0.935 local terms energy: -649.657038 where: bonds (distance) C4'-P energy: -104.307 bonds (distance) P-C4' energy: -112.904 flat angles C4'-P-C4' energy: -148.796 flat angles P-C4'-P energy: -85.349 tors. eta vs tors. theta energy: -198.301 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2305.583425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.583425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.803414 (E_RNA) where: Base-Base interactions energy: -1631.561 where: short stacking energy: -672.172 Base-Backbone interact. energy: -1.699 local terms energy: -677.543518 where: bonds (distance) C4'-P energy: -112.929 bonds (distance) P-C4' energy: -135.060 flat angles C4'-P-C4' energy: -130.848 flat angles P-C4'-P energy: -103.604 tors. eta vs tors. theta energy: -195.103 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -2258.686238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.686238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.530102 (E_RNA) where: Base-Base interactions energy: -1635.414 where: short stacking energy: -657.636 Base-Backbone interact. energy: -3.055 local terms energy: -622.060307 where: bonds (distance) C4'-P energy: -98.616 bonds (distance) P-C4' energy: -113.444 flat angles C4'-P-C4' energy: -134.210 flat angles P-C4'-P energy: -81.327 tors. eta vs tors. theta energy: -194.464 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -2141.293806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.293806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.681883 (E_RNA) where: Base-Base interactions energy: -1562.636 where: short stacking energy: -644.274 Base-Backbone interact. energy: -3.655 local terms energy: -580.390675 where: bonds (distance) C4'-P energy: -89.771 bonds (distance) P-C4' energy: -100.987 flat angles C4'-P-C4' energy: -121.276 flat angles P-C4'-P energy: -84.938 tors. eta vs tors. theta energy: -183.418 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: 177 Temperature: 1.300000 Total energy: -2160.582916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.582916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.007000 (E_RNA) where: Base-Base interactions energy: -1572.673 where: short stacking energy: -649.148 Base-Backbone interact. energy: 2.313 local terms energy: -595.646442 where: bonds (distance) C4'-P energy: -90.283 bonds (distance) P-C4' energy: -109.656 flat angles C4'-P-C4' energy: -126.220 flat angles P-C4'-P energy: -76.166 tors. eta vs tors. theta energy: -193.321 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -2089.688199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.688199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.979449 (E_RNA) where: Base-Base interactions energy: -1525.850 where: short stacking energy: -608.737 Base-Backbone interact. energy: -0.082 local terms energy: -569.047770 where: bonds (distance) C4'-P energy: -98.097 bonds (distance) P-C4' energy: -86.019 flat angles C4'-P-C4' energy: -136.678 flat angles P-C4'-P energy: -78.991 tors. eta vs tors. theta energy: -169.262 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2578.961607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.961607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.676440 (E_RNA) where: Base-Base interactions energy: -1849.734 where: short stacking energy: -763.034 Base-Backbone interact. energy: -0.405 local terms energy: -732.536958 where: bonds (distance) C4'-P energy: -129.578 bonds (distance) P-C4' energy: -139.356 flat angles C4'-P-C4' energy: -151.143 flat angles P-C4'-P energy: -91.545 tors. eta vs tors. theta energy: -220.915 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2510.742077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.742077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.758302 (E_RNA) where: Base-Base interactions energy: -1799.248 where: short stacking energy: -728.170 Base-Backbone interact. energy: -2.814 local terms energy: -712.696244 where: bonds (distance) C4'-P energy: -126.807 bonds (distance) P-C4' energy: -128.130 flat angles C4'-P-C4' energy: -145.113 flat angles P-C4'-P energy: -94.905 tors. eta vs tors. theta energy: -217.741 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2484.274209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.274209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.437679 (E_RNA) where: Base-Base interactions energy: -1785.546 where: short stacking energy: -741.227 Base-Backbone interact. energy: -0.032 local terms energy: -701.859650 where: bonds (distance) C4'-P energy: -112.859 bonds (distance) P-C4' energy: -120.624 flat angles C4'-P-C4' energy: -143.128 flat angles P-C4'-P energy: -100.522 tors. eta vs tors. theta energy: -224.727 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2406.615856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.615856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.798971 (E_RNA) where: Base-Base interactions energy: -1748.635 where: short stacking energy: -681.736 Base-Backbone interact. energy: -0.040 local terms energy: -662.124286 where: bonds (distance) C4'-P energy: -103.551 bonds (distance) P-C4' energy: -129.237 flat angles C4'-P-C4' energy: -129.587 flat angles P-C4'-P energy: -88.486 tors. eta vs tors. theta energy: -211.263 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: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2359.735407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.735407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.223403 (E_RNA) where: Base-Base interactions energy: -1658.147 where: short stacking energy: -684.188 Base-Backbone interact. energy: -0.603 local terms energy: -703.473278 where: bonds (distance) C4'-P energy: -120.682 bonds (distance) P-C4' energy: -139.751 flat angles C4'-P-C4' energy: -143.422 flat angles P-C4'-P energy: -101.339 tors. eta vs tors. theta energy: -198.280 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: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2309.670465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.670465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.300862 (E_RNA) where: Base-Base interactions energy: -1630.832 where: short stacking energy: -654.599 Base-Backbone interact. energy: -1.397 local terms energy: -681.071516 where: bonds (distance) C4'-P energy: -116.020 bonds (distance) P-C4' energy: -122.590 flat angles C4'-P-C4' energy: -144.440 flat angles P-C4'-P energy: -100.031 tors. eta vs tors. theta energy: -197.991 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -2208.525731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.525731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.935646 (E_RNA) where: Base-Base interactions energy: -1564.862 where: short stacking energy: -660.650 Base-Backbone interact. energy: -3.291 local terms energy: -644.782754 where: bonds (distance) C4'-P energy: -103.494 bonds (distance) P-C4' energy: -124.752 flat angles C4'-P-C4' energy: -131.223 flat angles P-C4'-P energy: -94.132 tors. eta vs tors. theta energy: -191.183 Dist. restrs. and SS energy: 4.410 (S_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: 178 Temperature: 1.250000 Total energy: -2191.035431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.035431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.137780 (E_RNA) where: Base-Base interactions energy: -1578.092 where: short stacking energy: -639.642 Base-Backbone interact. energy: 1.729 local terms energy: -618.774552 where: bonds (distance) C4'-P energy: -98.407 bonds (distance) P-C4' energy: -118.468 flat angles C4'-P-C4' energy: -133.881 flat angles P-C4'-P energy: -76.675 tors. eta vs tors. theta energy: -191.344 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -2134.476630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.476630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.244919 (E_RNA) where: Base-Base interactions energy: -1524.890 where: short stacking energy: -622.183 Base-Backbone interact. energy: 3.982 local terms energy: -617.336340 where: bonds (distance) C4'-P energy: -104.944 bonds (distance) P-C4' energy: -107.453 flat angles C4'-P-C4' energy: -126.180 flat angles P-C4'-P energy: -92.852 tors. eta vs tors. theta energy: -185.908 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -2104.956188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.956188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.664871 (E_RNA) where: Base-Base interactions energy: -1507.671 where: short stacking energy: -625.946 Base-Backbone interact. energy: -3.242 local terms energy: -596.751850 where: bonds (distance) C4'-P energy: -115.152 bonds (distance) P-C4' energy: -90.148 flat angles C4'-P-C4' energy: -125.872 flat angles P-C4'-P energy: -75.684 tors. eta vs tors. theta energy: -189.897 Dist. restrs. and SS energy: 2.709 (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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2568.116462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.116462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.934387 (E_RNA) where: Base-Base interactions energy: -1841.964 where: short stacking energy: -775.527 Base-Backbone interact. energy: -4.064 local terms energy: -726.906422 where: bonds (distance) C4'-P energy: -129.052 bonds (distance) P-C4' energy: -137.502 flat angles C4'-P-C4' energy: -141.016 flat angles P-C4'-P energy: -102.374 tors. eta vs tors. theta energy: -216.962 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2516.828377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.828377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.013289 (E_RNA) where: Base-Base interactions energy: -1781.312 where: short stacking energy: -741.308 Base-Backbone interact. energy: -2.862 local terms energy: -737.839598 where: bonds (distance) C4'-P energy: -132.258 bonds (distance) P-C4' energy: -131.800 flat angles C4'-P-C4' energy: -157.283 flat angles P-C4'-P energy: -102.234 tors. eta vs tors. theta energy: -214.264 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2457.322606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.322606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.959016 (E_RNA) where: Base-Base interactions energy: -1768.129 where: short stacking energy: -725.968 Base-Backbone interact. energy: -2.247 local terms energy: -690.583610 where: bonds (distance) C4'-P energy: -114.786 bonds (distance) P-C4' energy: -115.309 flat angles C4'-P-C4' energy: -149.468 flat angles P-C4'-P energy: -101.635 tors. eta vs tors. theta energy: -209.386 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2409.252489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.252489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.100413 (E_RNA) where: Base-Base interactions energy: -1742.465 where: short stacking energy: -688.404 Base-Backbone interact. energy: -1.802 local terms energy: -668.833136 where: bonds (distance) C4'-P energy: -120.329 bonds (distance) P-C4' energy: -110.229 flat angles C4'-P-C4' energy: -144.607 flat angles P-C4'-P energy: -86.471 tors. eta vs tors. theta energy: -207.197 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2341.519232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.519232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.087476 (E_RNA) where: Base-Base interactions energy: -1683.279 where: short stacking energy: -682.184 Base-Backbone interact. energy: -3.983 local terms energy: -656.825449 where: bonds (distance) C4'-P energy: -106.176 bonds (distance) P-C4' energy: -125.795 flat angles C4'-P-C4' energy: -135.809 flat angles P-C4'-P energy: -94.658 tors. eta vs tors. theta energy: -194.388 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2315.682235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.682235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.458774 (E_RNA) where: Base-Base interactions energy: -1673.354 where: short stacking energy: -691.638 Base-Backbone interact. energy: 2.764 local terms energy: -649.868835 where: bonds (distance) C4'-P energy: -115.861 bonds (distance) P-C4' energy: -111.586 flat angles C4'-P-C4' energy: -141.714 flat angles P-C4'-P energy: -87.013 tors. eta vs tors. theta energy: -193.696 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: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -2231.351174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.351174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.105671 (E_RNA) where: Base-Base interactions energy: -1632.852 where: short stacking energy: -651.173 Base-Backbone interact. energy: -1.716 local terms energy: -600.537829 where: bonds (distance) C4'-P energy: -91.120 bonds (distance) P-C4' energy: -104.555 flat angles C4'-P-C4' energy: -143.374 flat angles P-C4'-P energy: -75.053 tors. eta vs tors. theta energy: -186.435 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: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -2185.994454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.994454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.709268 (E_RNA) where: Base-Base interactions energy: -1571.380 where: short stacking energy: -644.575 Base-Backbone interact. energy: 0.147 local terms energy: -620.475459 where: bonds (distance) C4'-P energy: -105.082 bonds (distance) P-C4' energy: -131.313 flat angles C4'-P-C4' energy: -124.405 flat angles P-C4'-P energy: -82.150 tors. eta vs tors. theta energy: -177.526 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -2122.873784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.873784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.255821 (E_RNA) where: Base-Base interactions energy: -1542.599 where: short stacking energy: -636.380 Base-Backbone interact. energy: 2.629 local terms energy: -591.286020 where: bonds (distance) C4'-P energy: -106.209 bonds (distance) P-C4' energy: -111.933 flat angles C4'-P-C4' energy: -126.284 flat angles P-C4'-P energy: -74.322 tors. eta vs tors. theta energy: -172.538 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -2118.360780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.360780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.401907 (E_RNA) where: Base-Base interactions energy: -1546.883 where: short stacking energy: -635.333 Base-Backbone interact. energy: -2.245 local terms energy: -575.273858 where: bonds (distance) C4'-P energy: -101.731 bonds (distance) P-C4' energy: -79.305 flat angles C4'-P-C4' energy: -128.675 flat angles P-C4'-P energy: -79.110 tors. eta vs tors. theta energy: -186.453 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2586.257095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.257095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.952011 (E_RNA) where: Base-Base interactions energy: -1831.762 where: short stacking energy: -774.901 Base-Backbone interact. energy: -1.715 local terms energy: -756.474852 where: bonds (distance) C4'-P energy: -125.487 bonds (distance) P-C4' energy: -142.029 flat angles C4'-P-C4' energy: -157.058 flat angles P-C4'-P energy: -109.622 tors. eta vs tors. theta energy: -222.279 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2493.455653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.455653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.118946 (E_RNA) where: Base-Base interactions energy: -1807.065 where: short stacking energy: -736.285 Base-Backbone interact. energy: -0.492 local terms energy: -690.561231 where: bonds (distance) C4'-P energy: -130.043 bonds (distance) P-C4' energy: -121.589 flat angles C4'-P-C4' energy: -133.759 flat angles P-C4'-P energy: -95.058 tors. eta vs tors. theta energy: -210.111 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2468.606722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.606722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.966968 (E_RNA) where: Base-Base interactions energy: -1785.768 where: short stacking energy: -708.232 Base-Backbone interact. energy: -0.943 local terms energy: -686.255483 where: bonds (distance) C4'-P energy: -131.147 bonds (distance) P-C4' energy: -125.283 flat angles C4'-P-C4' energy: -144.065 flat angles P-C4'-P energy: -91.330 tors. eta vs tors. theta energy: -194.430 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: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2442.786352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.786352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.701730 (E_RNA) where: Base-Base interactions energy: -1758.609 where: short stacking energy: -717.804 Base-Backbone interact. energy: 0.832 local terms energy: -687.924748 where: bonds (distance) C4'-P energy: -107.445 bonds (distance) P-C4' energy: -134.552 flat angles C4'-P-C4' energy: -137.553 flat angles P-C4'-P energy: -107.165 tors. eta vs tors. theta energy: -201.210 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: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2350.830509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.830509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.695958 (E_RNA) where: Base-Base interactions energy: -1691.017 where: short stacking energy: -680.635 Base-Backbone interact. energy: -0.733 local terms energy: -661.946042 where: bonds (distance) C4'-P energy: -105.072 bonds (distance) P-C4' energy: -118.899 flat angles C4'-P-C4' energy: -140.641 flat angles P-C4'-P energy: -93.428 tors. eta vs tors. theta energy: -203.906 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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2309.752817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.752817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.747012 (E_RNA) where: Base-Base interactions energy: -1634.119 where: short stacking energy: -695.795 Base-Backbone interact. energy: -2.091 local terms energy: -676.537454 where: bonds (distance) C4'-P energy: -110.644 bonds (distance) P-C4' energy: -121.078 flat angles C4'-P-C4' energy: -146.444 flat angles P-C4'-P energy: -93.113 tors. eta vs tors. theta energy: -205.260 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2231.789198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.789198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.907840 (E_RNA) where: Base-Base interactions energy: -1601.449 where: short stacking energy: -657.984 Base-Backbone interact. energy: -0.475 local terms energy: -635.984693 where: bonds (distance) C4'-P energy: -110.996 bonds (distance) P-C4' energy: -94.305 flat angles C4'-P-C4' energy: -142.512 flat angles P-C4'-P energy: -94.025 tors. eta vs tors. theta energy: -194.147 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: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -2151.427062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.427062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.389488 (E_RNA) where: Base-Base interactions energy: -1563.871 where: short stacking energy: -622.971 Base-Backbone interact. energy: -0.834 local terms energy: -588.684790 where: bonds (distance) C4'-P energy: -94.577 bonds (distance) P-C4' energy: -99.931 flat angles C4'-P-C4' energy: -126.490 flat angles P-C4'-P energy: -82.372 tors. eta vs tors. theta energy: -185.315 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -2162.211876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.211876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.971853 (E_RNA) where: Base-Base interactions energy: -1580.932 where: short stacking energy: -663.954 Base-Backbone interact. energy: -2.998 local terms energy: -581.041114 where: bonds (distance) C4'-P energy: -88.865 bonds (distance) P-C4' energy: -100.808 flat angles C4'-P-C4' energy: -121.864 flat angles P-C4'-P energy: -72.581 tors. eta vs tors. theta energy: -196.924 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: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -2105.305836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.305836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.964276 (E_RNA) where: Base-Base interactions energy: -1531.414 where: short stacking energy: -600.176 Base-Backbone interact. energy: 1.418 local terms energy: -578.968626 where: bonds (distance) C4'-P energy: -103.452 bonds (distance) P-C4' energy: -95.385 flat angles C4'-P-C4' energy: -124.860 flat angles P-C4'-P energy: -75.565 tors. eta vs tors. theta energy: -179.707 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: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2559.228026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.228026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.426398 (E_RNA) where: Base-Base interactions energy: -1823.588 where: short stacking energy: -762.435 Base-Backbone interact. energy: -1.753 local terms energy: -737.085174 where: bonds (distance) C4'-P energy: -127.815 bonds (distance) P-C4' energy: -136.915 flat angles C4'-P-C4' energy: -151.738 flat angles P-C4'-P energy: -101.576 tors. eta vs tors. theta energy: -219.042 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: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2501.246604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.246604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.828389 (E_RNA) where: Base-Base interactions energy: -1792.790 where: short stacking energy: -726.533 Base-Backbone interact. energy: -4.603 local terms energy: -710.434535 where: bonds (distance) C4'-P energy: -130.119 bonds (distance) P-C4' energy: -138.091 flat angles C4'-P-C4' energy: -142.349 flat angles P-C4'-P energy: -88.464 tors. eta vs tors. theta energy: -211.411 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2457.123713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.123713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.374784 (E_RNA) where: Base-Base interactions energy: -1777.720 where: short stacking energy: -723.461 Base-Backbone interact. energy: -1.352 local terms energy: -680.302887 where: bonds (distance) C4'-P energy: -120.353 bonds (distance) P-C4' energy: -136.252 flat angles C4'-P-C4' energy: -131.576 flat angles P-C4'-P energy: -87.546 tors. eta vs tors. theta energy: -204.576 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: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2424.427718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.427718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.459611 (E_RNA) where: Base-Base interactions energy: -1757.702 where: short stacking energy: -718.121 Base-Backbone interact. energy: -2.157 local terms energy: -666.601476 where: bonds (distance) C4'-P energy: -122.101 bonds (distance) P-C4' energy: -112.324 flat angles C4'-P-C4' energy: -148.755 flat angles P-C4'-P energy: -70.977 tors. eta vs tors. theta energy: -212.444 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: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2360.271705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.271705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.408594 (E_RNA) where: Base-Base interactions energy: -1722.701 where: short stacking energy: -684.375 Base-Backbone interact. energy: -0.611 local terms energy: -639.096747 where: bonds (distance) C4'-P energy: -114.816 bonds (distance) P-C4' energy: -106.200 flat angles C4'-P-C4' energy: -138.306 flat angles P-C4'-P energy: -83.982 tors. eta vs tors. theta energy: -195.793 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: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2312.652961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.652961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.956459 (E_RNA) where: Base-Base interactions energy: -1678.221 where: short stacking energy: -681.274 Base-Backbone interact. energy: 3.590 local terms energy: -642.325079 where: bonds (distance) C4'-P energy: -131.578 bonds (distance) P-C4' energy: -106.760 flat angles C4'-P-C4' energy: -125.884 flat angles P-C4'-P energy: -79.481 tors. eta vs tors. theta energy: -198.623 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -2232.111457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.111457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.792392 (E_RNA) where: Base-Base interactions energy: -1607.318 where: short stacking energy: -650.292 Base-Backbone interact. energy: -0.352 local terms energy: -629.122628 where: bonds (distance) C4'-P energy: -95.373 bonds (distance) P-C4' energy: -111.153 flat angles C4'-P-C4' energy: -138.802 flat angles P-C4'-P energy: -95.747 tors. eta vs tors. theta energy: -188.047 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -2206.385739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.385739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.907045 (E_RNA) where: Base-Base interactions energy: -1607.085 where: short stacking energy: -659.749 Base-Backbone interact. energy: -0.585 local terms energy: -601.237538 where: bonds (distance) C4'-P energy: -99.253 bonds (distance) P-C4' energy: -115.777 flat angles C4'-P-C4' energy: -129.590 flat angles P-C4'-P energy: -69.021 tors. eta vs tors. theta energy: -187.597 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -2109.684235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.684235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.098768 (E_RNA) where: Base-Base interactions energy: -1534.680 where: short stacking energy: -607.951 Base-Backbone interact. energy: -1.785 local terms energy: -576.633145 where: bonds (distance) C4'-P energy: -112.815 bonds (distance) P-C4' energy: -79.393 flat angles C4'-P-C4' energy: -120.301 flat angles P-C4'-P energy: -84.967 tors. eta vs tors. theta energy: -179.157 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: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -2085.712603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.712603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.304495 (E_RNA) where: Base-Base interactions energy: -1503.283 where: short stacking energy: -629.835 Base-Backbone interact. energy: 0.609 local terms energy: -588.630636 where: bonds (distance) C4'-P energy: -88.523 bonds (distance) P-C4' energy: -109.387 flat angles C4'-P-C4' energy: -128.957 flat angles P-C4'-P energy: -79.144 tors. eta vs tors. theta energy: -182.620 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2562.827771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.827771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.733349 (E_RNA) where: Base-Base interactions energy: -1847.693 where: short stacking energy: -742.490 Base-Backbone interact. energy: -2.238 local terms energy: -716.802231 where: bonds (distance) C4'-P energy: -114.067 bonds (distance) P-C4' energy: -135.602 flat angles C4'-P-C4' energy: -146.278 flat angles P-C4'-P energy: -110.573 tors. eta vs tors. theta energy: -210.282 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: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2513.077924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.077924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.640331 (E_RNA) where: Base-Base interactions energy: -1803.644 where: short stacking energy: -734.915 Base-Backbone interact. energy: -2.977 local terms energy: -712.018980 where: bonds (distance) C4'-P energy: -128.210 bonds (distance) P-C4' energy: -114.703 flat angles C4'-P-C4' energy: -147.223 flat angles P-C4'-P energy: -99.507 tors. eta vs tors. theta energy: -222.376 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2512.835565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.835565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.152790 (E_RNA) where: Base-Base interactions energy: -1795.219 where: short stacking energy: -755.451 Base-Backbone interact. energy: -3.814 local terms energy: -718.119916 where: bonds (distance) C4'-P energy: -118.169 bonds (distance) P-C4' energy: -121.490 flat angles C4'-P-C4' energy: -146.421 flat angles P-C4'-P energy: -105.622 tors. eta vs tors. theta energy: -226.417 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2404.041161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.041161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.082213 (E_RNA) where: Base-Base interactions energy: -1711.909 where: short stacking energy: -699.935 Base-Backbone interact. energy: -1.598 local terms energy: -694.574938 where: bonds (distance) C4'-P energy: -109.562 bonds (distance) P-C4' energy: -135.502 flat angles C4'-P-C4' energy: -143.497 flat angles P-C4'-P energy: -93.633 tors. eta vs tors. theta energy: -212.381 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: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2341.005994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.005994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.799942 (E_RNA) where: Base-Base interactions energy: -1692.772 where: short stacking energy: -685.521 Base-Backbone interact. energy: -1.366 local terms energy: -649.662515 where: bonds (distance) C4'-P energy: -93.846 bonds (distance) P-C4' energy: -117.535 flat angles C4'-P-C4' energy: -137.457 flat angles P-C4'-P energy: -100.388 tors. eta vs tors. theta energy: -200.436 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: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2327.598113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.598113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.668277 (E_RNA) where: Base-Base interactions energy: -1687.433 where: short stacking energy: -689.360 Base-Backbone interact. energy: -3.452 local terms energy: -639.783660 where: bonds (distance) C4'-P energy: -103.382 bonds (distance) P-C4' energy: -116.093 flat angles C4'-P-C4' energy: -138.652 flat angles P-C4'-P energy: -86.446 tors. eta vs tors. theta energy: -195.211 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: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2219.810776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.810776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.515301 (E_RNA) where: Base-Base interactions energy: -1588.994 where: short stacking energy: -616.622 Base-Backbone interact. energy: -2.056 local terms energy: -632.465083 where: bonds (distance) C4'-P energy: -119.438 bonds (distance) P-C4' energy: -117.235 flat angles C4'-P-C4' energy: -125.479 flat angles P-C4'-P energy: -105.242 tors. eta vs tors. theta energy: -165.070 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: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -2154.711317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.711317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.722861 (E_RNA) where: Base-Base interactions energy: -1585.448 where: short stacking energy: -658.284 Base-Backbone interact. energy: -2.173 local terms energy: -570.100988 where: bonds (distance) C4'-P energy: -96.210 bonds (distance) P-C4' energy: -82.171 flat angles C4'-P-C4' energy: -126.311 flat angles P-C4'-P energy: -77.558 tors. eta vs tors. theta energy: -187.851 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -2115.028152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.028152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.964156 (E_RNA) where: Base-Base interactions energy: -1518.419 where: short stacking energy: -610.758 Base-Backbone interact. energy: 2.589 local terms energy: -603.134652 where: bonds (distance) C4'-P energy: -99.616 bonds (distance) P-C4' energy: -99.004 flat angles C4'-P-C4' energy: -131.756 flat angles P-C4'-P energy: -80.937 tors. eta vs tors. theta energy: -191.821 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: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -2085.530753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.530753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.650199 (E_RNA) where: Base-Base interactions energy: -1517.180 where: short stacking energy: -620.315 Base-Backbone interact. energy: -0.927 local terms energy: -570.543325 where: bonds (distance) C4'-P energy: -104.791 bonds (distance) P-C4' energy: -94.224 flat angles C4'-P-C4' energy: -126.119 flat angles P-C4'-P energy: -70.091 tors. eta vs tors. theta energy: -175.319 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: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2561.055171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.055171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.790610 (E_RNA) where: Base-Base interactions energy: -1847.492 where: short stacking energy: -772.764 Base-Backbone interact. energy: -0.626 local terms energy: -715.672313 where: bonds (distance) C4'-P energy: -124.141 bonds (distance) P-C4' energy: -128.537 flat angles C4'-P-C4' energy: -143.266 flat angles P-C4'-P energy: -104.766 tors. eta vs tors. theta energy: -214.963 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: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2510.896087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.896087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.069599 (E_RNA) where: Base-Base interactions energy: -1778.892 where: short stacking energy: -739.426 Base-Backbone interact. energy: -1.540 local terms energy: -736.637905 where: bonds (distance) C4'-P energy: -127.660 bonds (distance) P-C4' energy: -134.836 flat angles C4'-P-C4' energy: -157.198 flat angles P-C4'-P energy: -93.579 tors. eta vs tors. theta energy: -223.365 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2483.457526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.457526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.924827 (E_RNA) where: Base-Base interactions energy: -1771.480 where: short stacking energy: -741.080 Base-Backbone interact. energy: -0.531 local terms energy: -713.913745 where: bonds (distance) C4'-P energy: -129.517 bonds (distance) P-C4' energy: -121.552 flat angles C4'-P-C4' energy: -151.531 flat angles P-C4'-P energy: -95.161 tors. eta vs tors. theta energy: -216.153 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2402.871391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.871391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.734752 (E_RNA) where: Base-Base interactions energy: -1745.690 where: short stacking energy: -726.348 Base-Backbone interact. energy: -0.698 local terms energy: -660.346821 where: bonds (distance) C4'-P energy: -117.545 bonds (distance) P-C4' energy: -115.515 flat angles C4'-P-C4' energy: -134.051 flat angles P-C4'-P energy: -90.865 tors. eta vs tors. theta energy: -202.371 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: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2362.360601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.360601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.950283 (E_RNA) where: Base-Base interactions energy: -1705.548 where: short stacking energy: -698.081 Base-Backbone interact. energy: -3.822 local terms energy: -656.580659 where: bonds (distance) C4'-P energy: -110.155 bonds (distance) P-C4' energy: -114.747 flat angles C4'-P-C4' energy: -146.875 flat angles P-C4'-P energy: -95.494 tors. eta vs tors. theta energy: -189.310 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2345.481271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.481271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.986048 (E_RNA) where: Base-Base interactions energy: -1689.600 where: short stacking energy: -678.352 Base-Backbone interact. energy: 0.751 local terms energy: -660.136481 where: bonds (distance) C4'-P energy: -111.572 bonds (distance) P-C4' energy: -111.303 flat angles C4'-P-C4' energy: -145.544 flat angles P-C4'-P energy: -87.222 tors. eta vs tors. theta energy: -204.496 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2252.949082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.949082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.255626 (E_RNA) where: Base-Base interactions energy: -1629.063 where: short stacking energy: -667.671 Base-Backbone interact. energy: -1.527 local terms energy: -625.665914 where: bonds (distance) C4'-P energy: -96.941 bonds (distance) P-C4' energy: -119.678 flat angles C4'-P-C4' energy: -126.617 flat angles P-C4'-P energy: -86.673 tors. eta vs tors. theta energy: -195.756 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -2183.380297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.380297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.043874 (E_RNA) where: Base-Base interactions energy: -1595.909 where: short stacking energy: -646.109 Base-Backbone interact. energy: -0.058 local terms energy: -591.077087 where: bonds (distance) C4'-P energy: -100.339 bonds (distance) P-C4' energy: -93.746 flat angles C4'-P-C4' energy: -118.321 flat angles P-C4'-P energy: -89.220 tors. eta vs tors. theta energy: -189.451 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -2126.347607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.347607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.348114 (E_RNA) where: Base-Base interactions energy: -1551.539 where: short stacking energy: -659.629 Base-Backbone interact. energy: -2.901 local terms energy: -577.908310 where: bonds (distance) C4'-P energy: -89.810 bonds (distance) P-C4' energy: -88.061 flat angles C4'-P-C4' energy: -124.892 flat angles P-C4'-P energy: -84.572 tors. eta vs tors. theta energy: -190.573 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -2028.139115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.139115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.493881 (E_RNA) where: Base-Base interactions energy: -1528.300 where: short stacking energy: -583.683 Base-Backbone interact. energy: 6.721 local terms energy: -513.915333 where: bonds (distance) C4'-P energy: -89.495 bonds (distance) P-C4' energy: -82.136 flat angles C4'-P-C4' energy: -111.756 flat angles P-C4'-P energy: -68.176 tors. eta vs tors. theta energy: -162.353 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: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2576.293719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.293719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.302883 (E_RNA) where: Base-Base interactions energy: -1851.046 where: short stacking energy: -761.301 Base-Backbone interact. energy: -3.803 local terms energy: -723.454194 where: bonds (distance) C4'-P energy: -136.276 bonds (distance) P-C4' energy: -124.205 flat angles C4'-P-C4' energy: -157.215 flat angles P-C4'-P energy: -87.624 tors. eta vs tors. theta energy: -218.134 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2525.266491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.266491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.773619 (E_RNA) where: Base-Base interactions energy: -1819.978 where: short stacking energy: -747.868 Base-Backbone interact. energy: -2.343 local terms energy: -708.452029 where: bonds (distance) C4'-P energy: -116.716 bonds (distance) P-C4' energy: -129.869 flat angles C4'-P-C4' energy: -141.688 flat angles P-C4'-P energy: -97.551 tors. eta vs tors. theta energy: -222.627 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: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2466.239378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.239378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.479730 (E_RNA) where: Base-Base interactions energy: -1744.291 where: short stacking energy: -741.715 Base-Backbone interact. energy: -3.097 local terms energy: -725.091197 where: bonds (distance) C4'-P energy: -119.500 bonds (distance) P-C4' energy: -130.791 flat angles C4'-P-C4' energy: -155.531 flat angles P-C4'-P energy: -103.662 tors. eta vs tors. theta energy: -215.607 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2417.722231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.722231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.430441 (E_RNA) where: Base-Base interactions energy: -1721.665 where: short stacking energy: -703.218 Base-Backbone interact. energy: -1.244 local terms energy: -699.521467 where: bonds (distance) C4'-P energy: -112.344 bonds (distance) P-C4' energy: -124.144 flat angles C4'-P-C4' energy: -148.204 flat angles P-C4'-P energy: -105.991 tors. eta vs tors. theta energy: -208.839 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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2347.083468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.083468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.093747 (E_RNA) where: Base-Base interactions energy: -1669.641 where: short stacking energy: -693.221 Base-Backbone interact. energy: -1.749 local terms energy: -683.704138 where: bonds (distance) C4'-P energy: -119.930 bonds (distance) P-C4' energy: -127.914 flat angles C4'-P-C4' energy: -145.148 flat angles P-C4'-P energy: -93.061 tors. eta vs tors. theta energy: -197.651 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2292.779950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.779950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.826840 (E_RNA) where: Base-Base interactions energy: -1678.559 where: short stacking energy: -679.969 Base-Backbone interact. energy: 1.532 local terms energy: -621.799841 where: bonds (distance) C4'-P energy: -105.271 bonds (distance) P-C4' energy: -96.304 flat angles C4'-P-C4' energy: -140.051 flat angles P-C4'-P energy: -88.834 tors. eta vs tors. theta energy: -191.341 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -2250.718058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.718058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.732778 (E_RNA) where: Base-Base interactions energy: -1616.833 where: short stacking energy: -675.509 Base-Backbone interact. energy: 0.008 local terms energy: -637.908460 where: bonds (distance) C4'-P energy: -117.628 bonds (distance) P-C4' energy: -103.086 flat angles C4'-P-C4' energy: -120.289 flat angles P-C4'-P energy: -105.340 tors. eta vs tors. theta energy: -191.566 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -2168.867093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.867093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.601040 (E_RNA) where: Base-Base interactions energy: -1566.425 where: short stacking energy: -638.338 Base-Backbone interact. energy: 0.888 local terms energy: -607.064412 where: bonds (distance) C4'-P energy: -100.383 bonds (distance) P-C4' energy: -101.540 flat angles C4'-P-C4' energy: -137.600 flat angles P-C4'-P energy: -82.961 tors. eta vs tors. theta energy: -184.581 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -2083.795696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.795696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.417210 (E_RNA) where: Base-Base interactions energy: -1548.025 where: short stacking energy: -635.051 Base-Backbone interact. energy: 4.625 local terms energy: -549.017636 where: bonds (distance) C4'-P energy: -93.387 bonds (distance) P-C4' energy: -99.913 flat angles C4'-P-C4' energy: -112.982 flat angles P-C4'-P energy: -74.654 tors. eta vs tors. theta energy: -168.082 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -2072.354341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.354341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.360714 (E_RNA) where: Base-Base interactions energy: -1514.632 where: short stacking energy: -584.485 Base-Backbone interact. energy: 2.295 local terms energy: -565.023502 where: bonds (distance) C4'-P energy: -99.859 bonds (distance) P-C4' energy: -96.781 flat angles C4'-P-C4' energy: -132.399 flat angles P-C4'-P energy: -70.550 tors. eta vs tors. theta energy: -165.434 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: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2561.336037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.336037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.361855 (E_RNA) where: Base-Base interactions energy: -1835.028 where: short stacking energy: -741.754 Base-Backbone interact. energy: -4.183 local terms energy: -723.151171 where: bonds (distance) C4'-P energy: -120.612 bonds (distance) P-C4' energy: -136.725 flat angles C4'-P-C4' energy: -156.640 flat angles P-C4'-P energy: -94.707 tors. eta vs tors. theta energy: -214.468 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2514.738593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.738593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.563837 (E_RNA) where: Base-Base interactions energy: -1789.420 where: short stacking energy: -729.051 Base-Backbone interact. energy: -4.930 local terms energy: -725.214153 where: bonds (distance) C4'-P energy: -131.625 bonds (distance) P-C4' energy: -111.876 flat angles C4'-P-C4' energy: -164.488 flat angles P-C4'-P energy: -105.545 tors. eta vs tors. theta energy: -211.680 Dist. restrs. and SS energy: 4.825 (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: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2447.022491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.022491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.999248 (E_RNA) where: Base-Base interactions energy: -1746.063 where: short stacking energy: -728.355 Base-Backbone interact. energy: -1.355 local terms energy: -704.580811 where: bonds (distance) C4'-P energy: -110.720 bonds (distance) P-C4' energy: -137.115 flat angles C4'-P-C4' energy: -138.983 flat angles P-C4'-P energy: -104.922 tors. eta vs tors. theta energy: -212.841 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2426.252710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.252710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.888434 (E_RNA) where: Base-Base interactions energy: -1746.227 where: short stacking energy: -717.055 Base-Backbone interact. energy: -1.011 local terms energy: -681.650477 where: bonds (distance) C4'-P energy: -120.470 bonds (distance) P-C4' energy: -116.702 flat angles C4'-P-C4' energy: -142.007 flat angles P-C4'-P energy: -90.691 tors. eta vs tors. theta energy: -211.780 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: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2337.122681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.122681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.861409 (E_RNA) where: Base-Base interactions energy: -1652.024 where: short stacking energy: -666.858 Base-Backbone interact. energy: 0.265 local terms energy: -688.101673 where: bonds (distance) C4'-P energy: -125.671 bonds (distance) P-C4' energy: -121.359 flat angles C4'-P-C4' energy: -145.580 flat angles P-C4'-P energy: -91.609 tors. eta vs tors. theta energy: -203.883 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2275.505134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.505134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.748797 (E_RNA) where: Base-Base interactions energy: -1635.177 where: short stacking energy: -668.170 Base-Backbone interact. energy: -1.899 local terms energy: -642.673621 where: bonds (distance) C4'-P energy: -110.692 bonds (distance) P-C4' energy: -106.955 flat angles C4'-P-C4' energy: -146.555 flat angles P-C4'-P energy: -82.700 tors. eta vs tors. theta energy: -195.772 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -2301.468324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.468324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.884477 (E_RNA) where: Base-Base interactions energy: -1684.688 where: short stacking energy: -674.178 Base-Backbone interact. energy: -1.802 local terms energy: -619.394446 where: bonds (distance) C4'-P energy: -117.815 bonds (distance) P-C4' energy: -104.833 flat angles C4'-P-C4' energy: -129.233 flat angles P-C4'-P energy: -80.866 tors. eta vs tors. theta energy: -186.648 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: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -2196.495363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.495363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.025100 (E_RNA) where: Base-Base interactions energy: -1581.821 where: short stacking energy: -644.960 Base-Backbone interact. energy: -0.360 local terms energy: -619.843403 where: bonds (distance) C4'-P energy: -99.564 bonds (distance) P-C4' energy: -114.642 flat angles C4'-P-C4' energy: -131.552 flat angles P-C4'-P energy: -78.111 tors. eta vs tors. theta energy: -195.973 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: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -2076.593902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.593902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.513329 (E_RNA) where: Base-Base interactions energy: -1514.595 where: short stacking energy: -606.033 Base-Backbone interact. energy: 5.528 local terms energy: -579.446655 where: bonds (distance) C4'-P energy: -107.066 bonds (distance) P-C4' energy: -100.569 flat angles C4'-P-C4' energy: -121.541 flat angles P-C4'-P energy: -82.795 tors. eta vs tors. theta energy: -167.475 Dist. restrs. and SS energy: 11.919 (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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -2064.138999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.138999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.302269 (E_RNA) where: Base-Base interactions energy: -1525.222 where: short stacking energy: -621.394 Base-Backbone interact. energy: 0.580 local terms energy: -546.660039 where: bonds (distance) C4'-P energy: -82.298 bonds (distance) P-C4' energy: -96.401 flat angles C4'-P-C4' energy: -110.911 flat angles P-C4'-P energy: -78.523 tors. eta vs tors. theta energy: -178.527 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: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2577.790811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.790811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.736418 (E_RNA) where: Base-Base interactions energy: -1832.877 where: short stacking energy: -762.384 Base-Backbone interact. energy: -2.033 local terms energy: -747.825897 where: bonds (distance) C4'-P energy: -121.557 bonds (distance) P-C4' energy: -144.417 flat angles C4'-P-C4' energy: -152.789 flat angles P-C4'-P energy: -104.368 tors. eta vs tors. theta energy: -224.696 Dist. restrs. and SS energy: 4.946 (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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2517.215251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.215251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.509588 (E_RNA) where: Base-Base interactions energy: -1802.822 where: short stacking energy: -742.361 Base-Backbone interact. energy: -1.525 local terms energy: -718.162523 where: bonds (distance) C4'-P energy: -127.049 bonds (distance) P-C4' energy: -133.510 flat angles C4'-P-C4' energy: -147.199 flat angles P-C4'-P energy: -96.297 tors. eta vs tors. theta energy: -214.107 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: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2450.240998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.240998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.106604 (E_RNA) where: Base-Base interactions energy: -1763.371 where: short stacking energy: -709.111 Base-Backbone interact. energy: -2.221 local terms energy: -692.514111 where: bonds (distance) C4'-P energy: -111.128 bonds (distance) P-C4' energy: -115.051 flat angles C4'-P-C4' energy: -157.752 flat angles P-C4'-P energy: -102.545 tors. eta vs tors. theta energy: -206.038 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: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2425.380826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.380826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.956708 (E_RNA) where: Base-Base interactions energy: -1750.001 where: short stacking energy: -713.673 Base-Backbone interact. energy: -2.305 local terms energy: -675.650479 where: bonds (distance) C4'-P energy: -116.858 bonds (distance) P-C4' energy: -116.279 flat angles C4'-P-C4' energy: -140.046 flat angles P-C4'-P energy: -97.981 tors. eta vs tors. theta energy: -204.486 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: 186 Temperature: 1.100000 Total energy: -2333.303533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.303533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.953595 (E_RNA) where: Base-Base interactions energy: -1681.904 where: short stacking energy: -694.923 Base-Backbone interact. energy: -0.298 local terms energy: -655.752187 where: bonds (distance) C4'-P energy: -109.810 bonds (distance) P-C4' energy: -113.774 flat angles C4'-P-C4' energy: -129.344 flat angles P-C4'-P energy: -102.097 tors. eta vs tors. theta energy: -200.726 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: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2280.560940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.560940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.143676 (E_RNA) where: Base-Base interactions energy: -1645.011 where: short stacking energy: -686.739 Base-Backbone interact. energy: -0.689 local terms energy: -638.443455 where: bonds (distance) C4'-P energy: -111.036 bonds (distance) P-C4' energy: -113.254 flat angles C4'-P-C4' energy: -138.100 flat angles P-C4'-P energy: -80.881 tors. eta vs tors. theta energy: -195.172 Dist. restrs. and SS energy: 3.583 (S_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: 186 Temperature: 1.200000 Total energy: -2218.424093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.424093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.041882 (E_RNA) where: Base-Base interactions energy: -1588.650 where: short stacking energy: -652.919 Base-Backbone interact. energy: -4.721 local terms energy: -631.671029 where: bonds (distance) C4'-P energy: -111.621 bonds (distance) P-C4' energy: -103.736 flat angles C4'-P-C4' energy: -139.986 flat angles P-C4'-P energy: -88.155 tors. eta vs tors. theta energy: -188.174 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: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -2185.277345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.277345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.860264 (E_RNA) where: Base-Base interactions energy: -1575.146 where: short stacking energy: -639.721 Base-Backbone interact. energy: -1.154 local terms energy: -615.559960 where: bonds (distance) C4'-P energy: -93.139 bonds (distance) P-C4' energy: -117.308 flat angles C4'-P-C4' energy: -139.555 flat angles P-C4'-P energy: -71.628 tors. eta vs tors. theta energy: -193.929 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -2139.612620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.612620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.927792 (E_RNA) where: Base-Base interactions energy: -1575.443 where: short stacking energy: -639.656 Base-Backbone interact. energy: -0.591 local terms energy: -569.893830 where: bonds (distance) C4'-P energy: -90.586 bonds (distance) P-C4' energy: -96.154 flat angles C4'-P-C4' energy: -124.346 flat angles P-C4'-P energy: -75.758 tors. eta vs tors. theta energy: -183.051 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: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -2069.220704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.220704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.748416 (E_RNA) where: Base-Base interactions energy: -1511.806 where: short stacking energy: -612.655 Base-Backbone interact. energy: -1.917 local terms energy: -561.024852 where: bonds (distance) C4'-P energy: -87.384 bonds (distance) P-C4' energy: -100.032 flat angles C4'-P-C4' energy: -119.457 flat angles P-C4'-P energy: -80.111 tors. eta vs tors. theta energy: -174.039 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2568.436055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.436055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.799374 (E_RNA) where: Base-Base interactions energy: -1848.143 where: short stacking energy: -759.282 Base-Backbone interact. energy: -0.889 local terms energy: -722.767076 where: bonds (distance) C4'-P energy: -121.526 bonds (distance) P-C4' energy: -128.214 flat angles C4'-P-C4' energy: -153.822 flat angles P-C4'-P energy: -105.451 tors. eta vs tors. theta energy: -213.754 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: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2515.546497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.546497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.898728 (E_RNA) where: Base-Base interactions energy: -1806.714 where: short stacking energy: -728.122 Base-Backbone interact. energy: -4.048 local terms energy: -710.136719 where: bonds (distance) C4'-P energy: -126.122 bonds (distance) P-C4' energy: -124.064 flat angles C4'-P-C4' energy: -139.365 flat angles P-C4'-P energy: -105.464 tors. eta vs tors. theta energy: -215.122 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: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2454.810046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.810046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.545179 (E_RNA) where: Base-Base interactions energy: -1785.996 where: short stacking energy: -742.882 Base-Backbone interact. energy: -2.958 local terms energy: -674.590616 where: bonds (distance) C4'-P energy: -106.528 bonds (distance) P-C4' energy: -110.666 flat angles C4'-P-C4' energy: -147.672 flat angles P-C4'-P energy: -96.625 tors. eta vs tors. theta energy: -213.100 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: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2369.693604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.693604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.677009 (E_RNA) where: Base-Base interactions energy: -1704.251 where: short stacking energy: -698.240 Base-Backbone interact. energy: -2.853 local terms energy: -667.573157 where: bonds (distance) C4'-P energy: -102.371 bonds (distance) P-C4' energy: -123.651 flat angles C4'-P-C4' energy: -133.255 flat angles P-C4'-P energy: -100.793 tors. eta vs tors. theta energy: -207.504 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2393.979267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.979267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.250770 (E_RNA) where: Base-Base interactions energy: -1702.406 where: short stacking energy: -701.800 Base-Backbone interact. energy: -1.860 local terms energy: -692.984938 where: bonds (distance) C4'-P energy: -122.455 bonds (distance) P-C4' energy: -117.369 flat angles C4'-P-C4' energy: -143.312 flat angles P-C4'-P energy: -99.703 tors. eta vs tors. theta energy: -210.146 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: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2298.694469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.694469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.239908 (E_RNA) where: Base-Base interactions energy: -1645.863 where: short stacking energy: -674.084 Base-Backbone interact. energy: -0.406 local terms energy: -654.971243 where: bonds (distance) C4'-P energy: -101.664 bonds (distance) P-C4' energy: -114.387 flat angles C4'-P-C4' energy: -140.503 flat angles P-C4'-P energy: -92.474 tors. eta vs tors. theta energy: -205.944 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -2215.706108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.706108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.292474 (E_RNA) where: Base-Base interactions energy: -1590.779 where: short stacking energy: -655.542 Base-Backbone interact. energy: -0.991 local terms energy: -628.522120 where: bonds (distance) C4'-P energy: -118.327 bonds (distance) P-C4' energy: -98.169 flat angles C4'-P-C4' energy: -140.541 flat angles P-C4'-P energy: -81.469 tors. eta vs tors. theta energy: -190.016 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -2218.054665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.054665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.762625 (E_RNA) where: Base-Base interactions energy: -1592.766 where: short stacking energy: -650.573 Base-Backbone interact. energy: -0.390 local terms energy: -628.606894 where: bonds (distance) C4'-P energy: -101.914 bonds (distance) P-C4' energy: -104.457 flat angles C4'-P-C4' energy: -136.908 flat angles P-C4'-P energy: -87.895 tors. eta vs tors. theta energy: -197.432 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: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -2136.944828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.944828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.694574 (E_RNA) where: Base-Base interactions energy: -1566.336 where: short stacking energy: -628.008 Base-Backbone interact. energy: -3.464 local terms energy: -569.894788 where: bonds (distance) C4'-P energy: -90.931 bonds (distance) P-C4' energy: -102.269 flat angles C4'-P-C4' energy: -119.700 flat angles P-C4'-P energy: -72.017 tors. eta vs tors. theta energy: -184.977 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: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -2040.480830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.480830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.202396 (E_RNA) where: Base-Base interactions energy: -1469.518 where: short stacking energy: -576.118 Base-Backbone interact. energy: -2.047 local terms energy: -572.637083 where: bonds (distance) C4'-P energy: -105.839 bonds (distance) P-C4' energy: -99.390 flat angles C4'-P-C4' energy: -123.514 flat angles P-C4'-P energy: -78.999 tors. eta vs tors. theta energy: -164.895 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2600.900983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.900983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.615502 (E_RNA) where: Base-Base interactions energy: -1848.610 where: short stacking energy: -762.428 Base-Backbone interact. energy: -0.704 local terms energy: -757.301113 where: bonds (distance) C4'-P energy: -132.616 bonds (distance) P-C4' energy: -134.177 flat angles C4'-P-C4' energy: -156.374 flat angles P-C4'-P energy: -112.496 tors. eta vs tors. theta energy: -221.639 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2524.430841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.430841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.452427 (E_RNA) where: Base-Base interactions energy: -1794.783 where: short stacking energy: -747.626 Base-Backbone interact. energy: -2.892 local terms energy: -730.776758 where: bonds (distance) C4'-P energy: -121.588 bonds (distance) P-C4' energy: -121.824 flat angles C4'-P-C4' energy: -160.593 flat angles P-C4'-P energy: -106.358 tors. eta vs tors. theta energy: -220.414 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: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2469.723491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.723491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.375622 (E_RNA) where: Base-Base interactions energy: -1770.820 where: short stacking energy: -716.477 Base-Backbone interact. energy: -5.155 local terms energy: -696.400989 where: bonds (distance) C4'-P energy: -121.009 bonds (distance) P-C4' energy: -121.890 flat angles C4'-P-C4' energy: -143.968 flat angles P-C4'-P energy: -101.325 tors. eta vs tors. theta energy: -208.210 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: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2410.154266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.154266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.496059 (E_RNA) where: Base-Base interactions energy: -1726.005 where: short stacking energy: -722.855 Base-Backbone interact. energy: -1.044 local terms energy: -689.447620 where: bonds (distance) C4'-P energy: -111.111 bonds (distance) P-C4' energy: -123.210 flat angles C4'-P-C4' energy: -149.097 flat angles P-C4'-P energy: -97.860 tors. eta vs tors. theta energy: -208.170 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2359.218389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.218389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.301393 (E_RNA) where: Base-Base interactions energy: -1704.049 where: short stacking energy: -709.918 Base-Backbone interact. energy: -2.296 local terms energy: -654.955934 where: bonds (distance) C4'-P energy: -98.828 bonds (distance) P-C4' energy: -111.796 flat angles C4'-P-C4' energy: -140.993 flat angles P-C4'-P energy: -97.454 tors. eta vs tors. theta energy: -205.885 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2279.281987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.281987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.883586 (E_RNA) where: Base-Base interactions energy: -1626.076 where: short stacking energy: -665.390 Base-Backbone interact. energy: 1.238 local terms energy: -659.045494 where: bonds (distance) C4'-P energy: -120.048 bonds (distance) P-C4' energy: -104.951 flat angles C4'-P-C4' energy: -141.376 flat angles P-C4'-P energy: -92.714 tors. eta vs tors. theta energy: -199.957 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: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2245.796891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.796891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.736037 (E_RNA) where: Base-Base interactions energy: -1620.364 where: short stacking energy: -667.584 Base-Backbone interact. energy: -2.747 local terms energy: -624.625471 where: bonds (distance) C4'-P energy: -104.091 bonds (distance) P-C4' energy: -106.232 flat angles C4'-P-C4' energy: -141.104 flat angles P-C4'-P energy: -74.764 tors. eta vs tors. theta energy: -198.434 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -2175.554158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.554158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.033411 (E_RNA) where: Base-Base interactions energy: -1569.608 where: short stacking energy: -648.135 Base-Backbone interact. energy: -1.215 local terms energy: -611.209726 where: bonds (distance) C4'-P energy: -103.635 bonds (distance) P-C4' energy: -112.897 flat angles C4'-P-C4' energy: -131.564 flat angles P-C4'-P energy: -79.075 tors. eta vs tors. theta energy: -184.038 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: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -2144.323652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.323652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.488571 (E_RNA) where: Base-Base interactions energy: -1532.561 where: short stacking energy: -572.787 Base-Backbone interact. energy: -2.692 local terms energy: -613.234911 where: bonds (distance) C4'-P energy: -91.369 bonds (distance) P-C4' energy: -115.196 flat angles C4'-P-C4' energy: -145.012 flat angles P-C4'-P energy: -88.135 tors. eta vs tors. theta energy: -173.523 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: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -2015.442412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.442412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.823360 (E_RNA) where: Base-Base interactions energy: -1473.817 where: short stacking energy: -598.642 Base-Backbone interact. energy: -1.918 local terms energy: -549.088111 where: bonds (distance) C4'-P energy: -82.394 bonds (distance) P-C4' energy: -90.654 flat angles C4'-P-C4' energy: -126.904 flat angles P-C4'-P energy: -79.318 tors. eta vs tors. theta energy: -169.819 Dist. restrs. and SS energy: 9.381 (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: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2559.389205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.389205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.101260 (E_RNA) where: Base-Base interactions energy: -1788.342 where: short stacking energy: -730.992 Base-Backbone interact. energy: -2.126 local terms energy: -775.633505 where: bonds (distance) C4'-P energy: -139.082 bonds (distance) P-C4' energy: -140.668 flat angles C4'-P-C4' energy: -157.072 flat angles P-C4'-P energy: -121.707 tors. eta vs tors. theta energy: -217.103 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2498.569856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.569856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.363075 (E_RNA) where: Base-Base interactions energy: -1793.173 where: short stacking energy: -744.864 Base-Backbone interact. energy: -1.677 local terms energy: -705.512363 where: bonds (distance) C4'-P energy: -113.121 bonds (distance) P-C4' energy: -133.124 flat angles C4'-P-C4' energy: -146.809 flat angles P-C4'-P energy: -103.138 tors. eta vs tors. theta energy: -209.320 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2493.993962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.993962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.626013 (E_RNA) where: Base-Base interactions energy: -1790.754 where: short stacking energy: -725.580 Base-Backbone interact. energy: -0.896 local terms energy: -704.976122 where: bonds (distance) C4'-P energy: -116.659 bonds (distance) P-C4' energy: -131.256 flat angles C4'-P-C4' energy: -136.103 flat angles P-C4'-P energy: -109.662 tors. eta vs tors. theta energy: -211.296 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2371.074915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.074915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.769464 (E_RNA) where: Base-Base interactions energy: -1705.353 where: short stacking energy: -716.339 Base-Backbone interact. energy: -3.605 local terms energy: -669.811051 where: bonds (distance) C4'-P energy: -112.644 bonds (distance) P-C4' energy: -123.362 flat angles C4'-P-C4' energy: -140.431 flat angles P-C4'-P energy: -89.642 tors. eta vs tors. theta energy: -203.732 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: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2340.840361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.840361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.129046 (E_RNA) where: Base-Base interactions energy: -1676.642 where: short stacking energy: -703.103 Base-Backbone interact. energy: 0.754 local terms energy: -667.241782 where: bonds (distance) C4'-P energy: -109.144 bonds (distance) P-C4' energy: -124.788 flat angles C4'-P-C4' energy: -138.984 flat angles P-C4'-P energy: -87.600 tors. eta vs tors. theta energy: -206.726 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2316.350610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.350610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.228407 (E_RNA) where: Base-Base interactions energy: -1676.225 where: short stacking energy: -664.627 Base-Backbone interact. energy: -2.307 local terms energy: -641.696482 where: bonds (distance) C4'-P energy: -104.368 bonds (distance) P-C4' energy: -107.621 flat angles C4'-P-C4' energy: -144.210 flat angles P-C4'-P energy: -84.621 tors. eta vs tors. theta energy: -200.877 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: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -2238.341339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.341339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.098572 (E_RNA) where: Base-Base interactions energy: -1615.289 where: short stacking energy: -664.897 Base-Backbone interact. energy: -2.880 local terms energy: -621.929564 where: bonds (distance) C4'-P energy: -85.830 bonds (distance) P-C4' energy: -112.231 flat angles C4'-P-C4' energy: -132.798 flat angles P-C4'-P energy: -101.766 tors. eta vs tors. theta energy: -189.305 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -2195.539468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.539468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.817603 (E_RNA) where: Base-Base interactions energy: -1581.844 where: short stacking energy: -633.441 Base-Backbone interact. energy: -3.190 local terms energy: -613.784116 where: bonds (distance) C4'-P energy: -101.774 bonds (distance) P-C4' energy: -108.886 flat angles C4'-P-C4' energy: -127.382 flat angles P-C4'-P energy: -88.060 tors. eta vs tors. theta energy: -187.681 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: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -2100.895961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.895961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.845369 (E_RNA) where: Base-Base interactions energy: -1520.735 where: short stacking energy: -633.830 Base-Backbone interact. energy: -2.159 local terms energy: -582.951389 where: bonds (distance) C4'-P energy: -109.603 bonds (distance) P-C4' energy: -99.701 flat angles C4'-P-C4' energy: -111.954 flat angles P-C4'-P energy: -79.701 tors. eta vs tors. theta energy: -181.992 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -2002.848461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.848461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.827280 (E_RNA) where: Base-Base interactions energy: -1463.363 where: short stacking energy: -587.120 Base-Backbone interact. energy: -0.174 local terms energy: -549.290193 where: bonds (distance) C4'-P energy: -85.991 bonds (distance) P-C4' energy: -104.629 flat angles C4'-P-C4' energy: -120.296 flat angles P-C4'-P energy: -74.163 tors. eta vs tors. theta energy: -164.211 Dist. restrs. and SS energy: 9.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2560.221530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.221530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.064823 (E_RNA) where: Base-Base interactions energy: -1802.189 where: short stacking energy: -748.732 Base-Backbone interact. energy: -1.654 local terms energy: -762.221841 where: bonds (distance) C4'-P energy: -138.663 bonds (distance) P-C4' energy: -138.743 flat angles C4'-P-C4' energy: -154.322 flat angles P-C4'-P energy: -99.379 tors. eta vs tors. theta energy: -231.114 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2495.507568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.507568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.313390 (E_RNA) where: Base-Base interactions energy: -1799.253 where: short stacking energy: -737.952 Base-Backbone interact. energy: -4.028 local terms energy: -695.032975 where: bonds (distance) C4'-P energy: -131.332 bonds (distance) P-C4' energy: -121.608 flat angles C4'-P-C4' energy: -144.786 flat angles P-C4'-P energy: -82.392 tors. eta vs tors. theta energy: -214.915 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2479.727498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.727498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.095867 (E_RNA) where: Base-Base interactions energy: -1783.533 where: short stacking energy: -721.805 Base-Backbone interact. energy: -3.673 local terms energy: -696.889940 where: bonds (distance) C4'-P energy: -129.109 bonds (distance) P-C4' energy: -134.707 flat angles C4'-P-C4' energy: -133.516 flat angles P-C4'-P energy: -91.554 tors. eta vs tors. theta energy: -208.003 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2400.991701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.991701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.542777 (E_RNA) where: Base-Base interactions energy: -1723.741 where: short stacking energy: -723.508 Base-Backbone interact. energy: -1.731 local terms energy: -679.070883 where: bonds (distance) C4'-P energy: -124.942 bonds (distance) P-C4' energy: -103.394 flat angles C4'-P-C4' energy: -150.429 flat angles P-C4'-P energy: -98.640 tors. eta vs tors. theta energy: -201.666 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2344.545052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.545052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.439497 (E_RNA) where: Base-Base interactions energy: -1681.124 where: short stacking energy: -658.435 Base-Backbone interact. energy: -0.801 local terms energy: -665.513946 where: bonds (distance) C4'-P energy: -106.020 bonds (distance) P-C4' energy: -114.797 flat angles C4'-P-C4' energy: -142.630 flat angles P-C4'-P energy: -104.946 tors. eta vs tors. theta energy: -197.121 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2286.948336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.948336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.541340 (E_RNA) where: Base-Base interactions energy: -1665.933 where: short stacking energy: -665.581 Base-Backbone interact. energy: -1.765 local terms energy: -620.843754 where: bonds (distance) C4'-P energy: -100.101 bonds (distance) P-C4' energy: -113.490 flat angles C4'-P-C4' energy: -143.106 flat angles P-C4'-P energy: -71.921 tors. eta vs tors. theta energy: -192.225 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2255.055419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.055419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.240393 (E_RNA) where: Base-Base interactions energy: -1625.980 where: short stacking energy: -675.195 Base-Backbone interact. energy: -0.693 local terms energy: -629.567476 where: bonds (distance) C4'-P energy: -115.331 bonds (distance) P-C4' energy: -112.551 flat angles C4'-P-C4' energy: -132.880 flat angles P-C4'-P energy: -71.187 tors. eta vs tors. theta energy: -197.618 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -2166.929537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.929537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.297146 (E_RNA) where: Base-Base interactions energy: -1565.130 where: short stacking energy: -634.429 Base-Backbone interact. energy: -0.064 local terms energy: -610.103901 where: bonds (distance) C4'-P energy: -90.029 bonds (distance) P-C4' energy: -125.419 flat angles C4'-P-C4' energy: -120.687 flat angles P-C4'-P energy: -94.801 tors. eta vs tors. theta energy: -179.168 Dist. restrs. and SS energy: 8.368 (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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -2147.593568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.593568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.421183 (E_RNA) where: Base-Base interactions energy: -1558.922 where: short stacking energy: -650.802 Base-Backbone interact. energy: -2.156 local terms energy: -590.343425 where: bonds (distance) C4'-P energy: -93.136 bonds (distance) P-C4' energy: -95.877 flat angles C4'-P-C4' energy: -126.246 flat angles P-C4'-P energy: -79.760 tors. eta vs tors. theta energy: -195.325 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -2030.713076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.713076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.532262 (E_RNA) where: Base-Base interactions energy: -1469.843 where: short stacking energy: -590.531 Base-Backbone interact. energy: 2.866 local terms energy: -576.555640 where: bonds (distance) C4'-P energy: -104.336 bonds (distance) P-C4' energy: -109.154 flat angles C4'-P-C4' energy: -132.418 flat angles P-C4'-P energy: -67.747 tors. eta vs tors. theta energy: -162.901 Dist. restrs. and SS energy: 12.819 (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: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2564.103200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.103200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.583932 (E_RNA) where: Base-Base interactions energy: -1850.276 where: short stacking energy: -761.441 Base-Backbone interact. energy: 1.627 local terms energy: -720.935001 where: bonds (distance) C4'-P energy: -123.270 bonds (distance) P-C4' energy: -125.300 flat angles C4'-P-C4' energy: -149.237 flat angles P-C4'-P energy: -103.368 tors. eta vs tors. theta energy: -219.760 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2531.101656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.101656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.440067 (E_RNA) where: Base-Base interactions energy: -1843.869 where: short stacking energy: -761.514 Base-Backbone interact. energy: -1.600 local terms energy: -688.971376 where: bonds (distance) C4'-P energy: -109.918 bonds (distance) P-C4' energy: -130.703 flat angles C4'-P-C4' energy: -139.493 flat angles P-C4'-P energy: -87.041 tors. eta vs tors. theta energy: -221.816 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: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2464.952709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.952709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.366057 (E_RNA) where: Base-Base interactions energy: -1753.797 where: short stacking energy: -726.235 Base-Backbone interact. energy: -2.864 local terms energy: -710.704348 where: bonds (distance) C4'-P energy: -116.345 bonds (distance) P-C4' energy: -116.738 flat angles C4'-P-C4' energy: -156.072 flat angles P-C4'-P energy: -107.304 tors. eta vs tors. theta energy: -214.246 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2407.864432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.864432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.278871 (E_RNA) where: Base-Base interactions energy: -1728.256 where: short stacking energy: -710.593 Base-Backbone interact. energy: 2.585 local terms energy: -684.608254 where: bonds (distance) C4'-P energy: -120.081 bonds (distance) P-C4' energy: -135.771 flat angles C4'-P-C4' energy: -140.472 flat angles P-C4'-P energy: -85.550 tors. eta vs tors. theta energy: -202.733 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: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2374.130756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.130756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.959360 (E_RNA) where: Base-Base interactions energy: -1701.795 where: short stacking energy: -672.536 Base-Backbone interact. energy: 0.016 local terms energy: -675.180519 where: bonds (distance) C4'-P energy: -113.688 bonds (distance) P-C4' energy: -118.296 flat angles C4'-P-C4' energy: -148.851 flat angles P-C4'-P energy: -102.360 tors. eta vs tors. theta energy: -191.985 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2264.961572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.961572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.479214 (E_RNA) where: Base-Base interactions energy: -1604.789 where: short stacking energy: -665.082 Base-Backbone interact. energy: -1.374 local terms energy: -663.316138 where: bonds (distance) C4'-P energy: -112.670 bonds (distance) P-C4' energy: -121.173 flat angles C4'-P-C4' energy: -140.012 flat angles P-C4'-P energy: -94.645 tors. eta vs tors. theta energy: -194.816 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2223.262116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.262116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.427041 (E_RNA) where: Base-Base interactions energy: -1586.776 where: short stacking energy: -678.625 Base-Backbone interact. energy: -3.331 local terms energy: -635.319880 where: bonds (distance) C4'-P energy: -97.466 bonds (distance) P-C4' energy: -105.072 flat angles C4'-P-C4' energy: -136.875 flat angles P-C4'-P energy: -98.256 tors. eta vs tors. theta energy: -197.651 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: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -2182.842702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.842702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.815196 (E_RNA) where: Base-Base interactions energy: -1574.923 where: short stacking energy: -665.465 Base-Backbone interact. energy: -3.449 local terms energy: -609.443986 where: bonds (distance) C4'-P energy: -112.285 bonds (distance) P-C4' energy: -91.206 flat angles C4'-P-C4' energy: -125.598 flat angles P-C4'-P energy: -88.102 tors. eta vs tors. theta energy: -192.252 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: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -2138.638272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.638272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.248949 (E_RNA) where: Base-Base interactions energy: -1555.298 where: short stacking energy: -611.553 Base-Backbone interact. energy: 2.061 local terms energy: -592.012065 where: bonds (distance) C4'-P energy: -94.594 bonds (distance) P-C4' energy: -99.383 flat angles C4'-P-C4' energy: -126.304 flat angles P-C4'-P energy: -88.660 tors. eta vs tors. theta energy: -183.071 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1976.071444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.071444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.039889 (E_RNA) where: Base-Base interactions energy: -1440.603 where: short stacking energy: -602.389 Base-Backbone interact. energy: -2.741 local terms energy: -544.695957 where: bonds (distance) C4'-P energy: -95.322 bonds (distance) P-C4' energy: -92.215 flat angles C4'-P-C4' energy: -114.709 flat angles P-C4'-P energy: -66.349 tors. eta vs tors. theta energy: -176.101 Dist. restrs. and SS energy: 11.968 (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: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2576.970487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.970487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.430210 (E_RNA) where: Base-Base interactions energy: -1846.817 where: short stacking energy: -767.794 Base-Backbone interact. energy: -3.135 local terms energy: -732.478049 where: bonds (distance) C4'-P energy: -123.081 bonds (distance) P-C4' energy: -128.736 flat angles C4'-P-C4' energy: -149.677 flat angles P-C4'-P energy: -102.885 tors. eta vs tors. theta energy: -228.099 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2495.680783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.680783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.296117 (E_RNA) where: Base-Base interactions energy: -1771.153 where: short stacking energy: -730.416 Base-Backbone interact. energy: -3.597 local terms energy: -725.545625 where: bonds (distance) C4'-P energy: -122.249 bonds (distance) P-C4' energy: -120.512 flat angles C4'-P-C4' energy: -157.247 flat angles P-C4'-P energy: -115.342 tors. eta vs tors. theta energy: -210.196 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2467.399262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.399262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.203450 (E_RNA) where: Base-Base interactions energy: -1758.936 where: short stacking energy: -746.401 Base-Backbone interact. energy: -1.553 local terms energy: -709.714255 where: bonds (distance) C4'-P energy: -123.118 bonds (distance) P-C4' energy: -129.080 flat angles C4'-P-C4' energy: -153.584 flat angles P-C4'-P energy: -99.024 tors. eta vs tors. theta energy: -204.908 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: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2415.378705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.378705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.875021 (E_RNA) where: Base-Base interactions energy: -1725.694 where: short stacking energy: -712.226 Base-Backbone interact. energy: -1.057 local terms energy: -691.124349 where: bonds (distance) C4'-P energy: -127.034 bonds (distance) P-C4' energy: -114.370 flat angles C4'-P-C4' energy: -155.205 flat angles P-C4'-P energy: -92.453 tors. eta vs tors. theta energy: -202.063 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2383.064799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.064799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.918250 (E_RNA) where: Base-Base interactions energy: -1726.442 where: short stacking energy: -688.250 Base-Backbone interact. energy: -4.104 local terms energy: -655.372514 where: bonds (distance) C4'-P energy: -108.805 bonds (distance) P-C4' energy: -110.975 flat angles C4'-P-C4' energy: -142.119 flat angles P-C4'-P energy: -95.049 tors. eta vs tors. theta energy: -198.425 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -2292.375561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.375561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.347651 (E_RNA) where: Base-Base interactions energy: -1654.650 where: short stacking energy: -676.097 Base-Backbone interact. energy: -1.268 local terms energy: -639.430141 where: bonds (distance) C4'-P energy: -106.078 bonds (distance) P-C4' energy: -108.069 flat angles C4'-P-C4' energy: -141.641 flat angles P-C4'-P energy: -90.628 tors. eta vs tors. theta energy: -193.014 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2237.289347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.289347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.892099 (E_RNA) where: Base-Base interactions energy: -1621.542 where: short stacking energy: -673.637 Base-Backbone interact. energy: -4.094 local terms energy: -616.256235 where: bonds (distance) C4'-P energy: -99.149 bonds (distance) P-C4' energy: -97.560 flat angles C4'-P-C4' energy: -137.946 flat angles P-C4'-P energy: -87.342 tors. eta vs tors. theta energy: -194.258 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -2180.783621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.783621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.959962 (E_RNA) where: Base-Base interactions energy: -1618.699 where: short stacking energy: -654.988 Base-Backbone interact. energy: 0.828 local terms energy: -568.089482 where: bonds (distance) C4'-P energy: -99.990 bonds (distance) P-C4' energy: -93.106 flat angles C4'-P-C4' energy: -113.604 flat angles P-C4'-P energy: -73.780 tors. eta vs tors. theta energy: -187.610 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -2123.947200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.947200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.333022 (E_RNA) where: Base-Base interactions energy: -1534.722 where: short stacking energy: -629.909 Base-Backbone interact. energy: 3.814 local terms energy: -601.424718 where: bonds (distance) C4'-P energy: -98.415 bonds (distance) P-C4' energy: -102.363 flat angles C4'-P-C4' energy: -119.351 flat angles P-C4'-P energy: -85.232 tors. eta vs tors. theta energy: -196.063 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1993.841355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.841355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.036678 (E_RNA) where: Base-Base interactions energy: -1448.298 where: short stacking energy: -575.576 Base-Backbone interact. energy: -1.308 local terms energy: -555.430730 where: bonds (distance) C4'-P energy: -90.393 bonds (distance) P-C4' energy: -94.793 flat angles C4'-P-C4' energy: -116.813 flat angles P-C4'-P energy: -94.432 tors. eta vs tors. theta energy: -159.000 Dist. restrs. and SS energy: 11.195 (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: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2584.427757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.427757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.961855 (E_RNA) where: Base-Base interactions energy: -1853.002 where: short stacking energy: -778.519 Base-Backbone interact. energy: -1.464 local terms energy: -736.495963 where: bonds (distance) C4'-P energy: -116.906 bonds (distance) P-C4' energy: -142.840 flat angles C4'-P-C4' energy: -145.630 flat angles P-C4'-P energy: -104.987 tors. eta vs tors. theta energy: -226.132 Dist. restrs. and SS energy: 6.534 (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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2495.487176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.487176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.587867 (E_RNA) where: Base-Base interactions energy: -1766.378 where: short stacking energy: -727.380 Base-Backbone interact. energy: -2.321 local terms energy: -730.888680 where: bonds (distance) C4'-P energy: -134.426 bonds (distance) P-C4' energy: -127.810 flat angles C4'-P-C4' energy: -153.381 flat angles P-C4'-P energy: -101.479 tors. eta vs tors. theta energy: -213.792 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: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2442.606529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.606529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.888547 (E_RNA) where: Base-Base interactions energy: -1739.036 where: short stacking energy: -735.087 Base-Backbone interact. energy: -2.173 local terms energy: -702.679687 where: bonds (distance) C4'-P energy: -115.177 bonds (distance) P-C4' energy: -129.668 flat angles C4'-P-C4' energy: -149.296 flat angles P-C4'-P energy: -96.105 tors. eta vs tors. theta energy: -212.433 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2405.036384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.036384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.068401 (E_RNA) where: Base-Base interactions energy: -1726.372 where: short stacking energy: -704.078 Base-Backbone interact. energy: -1.085 local terms energy: -681.610930 where: bonds (distance) C4'-P energy: -112.114 bonds (distance) P-C4' energy: -107.648 flat angles C4'-P-C4' energy: -150.510 flat angles P-C4'-P energy: -97.440 tors. eta vs tors. theta energy: -213.899 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: 193 Temperature: 1.100000 Total energy: -2365.478775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.478775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.023641 (E_RNA) where: Base-Base interactions energy: -1714.647 where: short stacking energy: -708.735 Base-Backbone interact. energy: -0.504 local terms energy: -653.872990 where: bonds (distance) C4'-P energy: -105.140 bonds (distance) P-C4' energy: -123.596 flat angles C4'-P-C4' energy: -121.966 flat angles P-C4'-P energy: -94.954 tors. eta vs tors. theta energy: -208.218 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: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2305.305324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.305324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.291147 (E_RNA) where: Base-Base interactions energy: -1644.925 where: short stacking energy: -681.319 Base-Backbone interact. energy: -2.757 local terms energy: -660.608411 where: bonds (distance) C4'-P energy: -117.657 bonds (distance) P-C4' energy: -107.888 flat angles C4'-P-C4' energy: -136.360 flat angles P-C4'-P energy: -98.791 tors. eta vs tors. theta energy: -199.912 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2243.417500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.417500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.236998 (E_RNA) where: Base-Base interactions energy: -1595.895 where: short stacking energy: -647.056 Base-Backbone interact. energy: -0.889 local terms energy: -649.452132 where: bonds (distance) C4'-P energy: -110.722 bonds (distance) P-C4' energy: -122.053 flat angles C4'-P-C4' energy: -130.571 flat angles P-C4'-P energy: -93.147 tors. eta vs tors. theta energy: -192.959 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -2180.718093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.718093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.858106 (E_RNA) where: Base-Base interactions energy: -1577.750 where: short stacking energy: -665.483 Base-Backbone interact. energy: 0.740 local terms energy: -608.847946 where: bonds (distance) C4'-P energy: -103.420 bonds (distance) P-C4' energy: -107.139 flat angles C4'-P-C4' energy: -141.616 flat angles P-C4'-P energy: -67.354 tors. eta vs tors. theta energy: -189.319 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -2113.769354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.769354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.108084 (E_RNA) where: Base-Base interactions energy: -1529.025 where: short stacking energy: -641.145 Base-Backbone interact. energy: -2.436 local terms energy: -589.646823 where: bonds (distance) C4'-P energy: -95.526 bonds (distance) P-C4' energy: -111.512 flat angles C4'-P-C4' energy: -140.848 flat angles P-C4'-P energy: -64.814 tors. eta vs tors. theta energy: -176.946 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: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -2010.063509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.063509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.005290 (E_RNA) where: Base-Base interactions energy: -1445.923 where: short stacking energy: -592.137 Base-Backbone interact. energy: 2.878 local terms energy: -576.960369 where: bonds (distance) C4'-P energy: -96.224 bonds (distance) P-C4' energy: -102.285 flat angles C4'-P-C4' energy: -127.586 flat angles P-C4'-P energy: -82.541 tors. eta vs tors. theta energy: -168.325 Dist. restrs. and SS energy: 9.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2569.731686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.731686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.872187 (E_RNA) where: Base-Base interactions energy: -1839.291 where: short stacking energy: -749.940 Base-Backbone interact. energy: -5.788 local terms energy: -732.793221 where: bonds (distance) C4'-P energy: -120.746 bonds (distance) P-C4' energy: -134.721 flat angles C4'-P-C4' energy: -150.852 flat angles P-C4'-P energy: -105.108 tors. eta vs tors. theta energy: -221.366 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2510.493684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.493684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.202842 (E_RNA) where: Base-Base interactions energy: -1789.089 where: short stacking energy: -733.439 Base-Backbone interact. energy: -3.692 local terms energy: -721.421794 where: bonds (distance) C4'-P energy: -134.143 bonds (distance) P-C4' energy: -133.928 flat angles C4'-P-C4' energy: -154.540 flat angles P-C4'-P energy: -87.357 tors. eta vs tors. theta energy: -211.454 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2456.398606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.398606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.853480 (E_RNA) where: Base-Base interactions energy: -1752.439 where: short stacking energy: -723.327 Base-Backbone interact. energy: -3.288 local terms energy: -704.126423 where: bonds (distance) C4'-P energy: -120.215 bonds (distance) P-C4' energy: -131.252 flat angles C4'-P-C4' energy: -143.949 flat angles P-C4'-P energy: -101.456 tors. eta vs tors. theta energy: -207.254 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2400.162696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.162696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.759323 (E_RNA) where: Base-Base interactions energy: -1753.776 where: short stacking energy: -696.741 Base-Backbone interact. energy: -0.362 local terms energy: -647.620912 where: bonds (distance) C4'-P energy: -110.156 bonds (distance) P-C4' energy: -91.257 flat angles C4'-P-C4' energy: -151.322 flat angles P-C4'-P energy: -97.231 tors. eta vs tors. theta energy: -197.654 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2348.360142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.360142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.484194 (E_RNA) where: Base-Base interactions energy: -1690.679 where: short stacking energy: -695.998 Base-Backbone interact. energy: -2.715 local terms energy: -659.089774 where: bonds (distance) C4'-P energy: -93.366 bonds (distance) P-C4' energy: -119.124 flat angles C4'-P-C4' energy: -147.261 flat angles P-C4'-P energy: -83.870 tors. eta vs tors. theta energy: -215.469 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2295.123406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.123406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.472903 (E_RNA) where: Base-Base interactions energy: -1671.278 where: short stacking energy: -704.433 Base-Backbone interact. energy: -1.831 local terms energy: -625.363998 where: bonds (distance) C4'-P energy: -98.956 bonds (distance) P-C4' energy: -103.698 flat angles C4'-P-C4' energy: -134.430 flat angles P-C4'-P energy: -77.868 tors. eta vs tors. theta energy: -210.412 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2219.531933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.531933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.328482 (E_RNA) where: Base-Base interactions energy: -1607.226 where: short stacking energy: -676.921 Base-Backbone interact. energy: -2.656 local terms energy: -613.446008 where: bonds (distance) C4'-P energy: -101.162 bonds (distance) P-C4' energy: -109.014 flat angles C4'-P-C4' energy: -122.728 flat angles P-C4'-P energy: -79.561 tors. eta vs tors. theta energy: -200.981 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: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -2186.190264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.190264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.464744 (E_RNA) where: Base-Base interactions energy: -1560.393 where: short stacking energy: -649.209 Base-Backbone interact. energy: -3.066 local terms energy: -626.005653 where: bonds (distance) C4'-P energy: -89.795 bonds (distance) P-C4' energy: -105.539 flat angles C4'-P-C4' energy: -145.169 flat angles P-C4'-P energy: -93.805 tors. eta vs tors. theta energy: -191.698 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -2122.245036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.245036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.560237 (E_RNA) where: Base-Base interactions energy: -1506.259 where: short stacking energy: -627.372 Base-Backbone interact. energy: -5.937 local terms energy: -615.364220 where: bonds (distance) C4'-P energy: -116.881 bonds (distance) P-C4' energy: -102.015 flat angles C4'-P-C4' energy: -136.806 flat angles P-C4'-P energy: -89.824 tors. eta vs tors. theta energy: -169.837 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -2055.373443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.373443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.553596 (E_RNA) where: Base-Base interactions energy: -1515.653 where: short stacking energy: -619.343 Base-Backbone interact. energy: -0.943 local terms energy: -551.957329 where: bonds (distance) C4'-P energy: -87.199 bonds (distance) P-C4' energy: -104.860 flat angles C4'-P-C4' energy: -127.010 flat angles P-C4'-P energy: -61.512 tors. eta vs tors. theta energy: -171.376 Dist. restrs. and SS energy: 13.180 (S_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: 195 Temperature: 0.900000 Total energy: -2589.657174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.657174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.651699 (E_RNA) where: Base-Base interactions energy: -1853.688 where: short stacking energy: -773.382 Base-Backbone interact. energy: -4.761 local terms energy: -737.202072 where: bonds (distance) C4'-P energy: -128.413 bonds (distance) P-C4' energy: -122.345 flat angles C4'-P-C4' energy: -152.926 flat angles P-C4'-P energy: -115.089 tors. eta vs tors. theta energy: -218.429 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2483.593129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.593129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.223104 (E_RNA) where: Base-Base interactions energy: -1770.850 where: short stacking energy: -763.892 Base-Backbone interact. energy: -1.720 local terms energy: -715.652791 where: bonds (distance) C4'-P energy: -118.112 bonds (distance) P-C4' energy: -129.707 flat angles C4'-P-C4' energy: -151.568 flat angles P-C4'-P energy: -95.927 tors. eta vs tors. theta energy: -220.339 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2511.643005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.643005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.960445 (E_RNA) where: Base-Base interactions energy: -1798.285 where: short stacking energy: -729.703 Base-Backbone interact. energy: -3.922 local terms energy: -714.753605 where: bonds (distance) C4'-P energy: -117.173 bonds (distance) P-C4' energy: -134.756 flat angles C4'-P-C4' energy: -146.289 flat angles P-C4'-P energy: -107.273 tors. eta vs tors. theta energy: -209.262 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2449.585573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.585573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.524884 (E_RNA) where: Base-Base interactions energy: -1747.693 where: short stacking energy: -707.288 Base-Backbone interact. energy: -3.044 local terms energy: -700.787437 where: bonds (distance) C4'-P energy: -122.624 bonds (distance) P-C4' energy: -129.981 flat angles C4'-P-C4' energy: -143.020 flat angles P-C4'-P energy: -99.713 tors. eta vs tors. theta energy: -205.449 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2330.074301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.074301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.124558 (E_RNA) where: Base-Base interactions energy: -1678.694 where: short stacking energy: -679.810 Base-Backbone interact. energy: -2.485 local terms energy: -652.945380 where: bonds (distance) C4'-P energy: -129.164 bonds (distance) P-C4' energy: -106.698 flat angles C4'-P-C4' energy: -139.031 flat angles P-C4'-P energy: -84.221 tors. eta vs tors. theta energy: -193.831 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2224.418515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.418515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.165292 (E_RNA) where: Base-Base interactions energy: -1604.708 where: short stacking energy: -635.446 Base-Backbone interact. energy: -0.573 local terms energy: -622.884473 where: bonds (distance) C4'-P energy: -103.574 bonds (distance) P-C4' energy: -118.512 flat angles C4'-P-C4' energy: -118.422 flat angles P-C4'-P energy: -90.176 tors. eta vs tors. theta energy: -192.201 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: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2224.908592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.908592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.127603 (E_RNA) where: Base-Base interactions energy: -1607.007 where: short stacking energy: -682.772 Base-Backbone interact. energy: -2.200 local terms energy: -619.920393 where: bonds (distance) C4'-P energy: -119.996 bonds (distance) P-C4' energy: -112.459 flat angles C4'-P-C4' energy: -121.921 flat angles P-C4'-P energy: -72.848 tors. eta vs tors. theta energy: -192.696 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -2217.917354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.917354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.865596 (E_RNA) where: Base-Base interactions energy: -1611.070 where: short stacking energy: -638.736 Base-Backbone interact. energy: 2.173 local terms energy: -612.968123 where: bonds (distance) C4'-P energy: -112.104 bonds (distance) P-C4' energy: -109.838 flat angles C4'-P-C4' energy: -137.701 flat angles P-C4'-P energy: -69.438 tors. eta vs tors. theta energy: -183.887 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -2091.703131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.703131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.396986 (E_RNA) where: Base-Base interactions energy: -1530.129 where: short stacking energy: -637.189 Base-Backbone interact. energy: 0.768 local terms energy: -571.035814 where: bonds (distance) C4'-P energy: -84.980 bonds (distance) P-C4' energy: -86.632 flat angles C4'-P-C4' energy: -123.312 flat angles P-C4'-P energy: -88.156 tors. eta vs tors. theta energy: -187.955 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -2063.519743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.519743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.806434 (E_RNA) where: Base-Base interactions energy: -1520.148 where: short stacking energy: -604.406 Base-Backbone interact. energy: 0.174 local terms energy: -550.831776 where: bonds (distance) C4'-P energy: -96.646 bonds (distance) P-C4' energy: -98.720 flat angles C4'-P-C4' energy: -131.951 flat angles P-C4'-P energy: -62.167 tors. eta vs tors. theta energy: -161.349 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: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2568.205576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.205576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.167081 (E_RNA) where: Base-Base interactions energy: -1853.559 where: short stacking energy: -765.856 Base-Backbone interact. energy: -4.651 local terms energy: -715.956995 where: bonds (distance) C4'-P energy: -124.939 bonds (distance) P-C4' energy: -125.374 flat angles C4'-P-C4' energy: -143.258 flat angles P-C4'-P energy: -98.507 tors. eta vs tors. theta energy: -223.880 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: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2493.170698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.170698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.759904 (E_RNA) where: Base-Base interactions energy: -1787.438 where: short stacking energy: -735.159 Base-Backbone interact. energy: -1.138 local terms energy: -707.183222 where: bonds (distance) C4'-P energy: -128.636 bonds (distance) P-C4' energy: -118.617 flat angles C4'-P-C4' energy: -153.253 flat angles P-C4'-P energy: -99.058 tors. eta vs tors. theta energy: -207.620 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2488.880290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.880290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.963783 (E_RNA) where: Base-Base interactions energy: -1782.209 where: short stacking energy: -737.771 Base-Backbone interact. energy: -2.178 local terms energy: -708.576461 where: bonds (distance) C4'-P energy: -129.015 bonds (distance) P-C4' energy: -109.754 flat angles C4'-P-C4' energy: -156.763 flat angles P-C4'-P energy: -97.991 tors. eta vs tors. theta energy: -215.054 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: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2425.179898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.179898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.542986 (E_RNA) where: Base-Base interactions energy: -1747.041 where: short stacking energy: -726.559 Base-Backbone interact. energy: -3.029 local terms energy: -677.473003 where: bonds (distance) C4'-P energy: -100.435 bonds (distance) P-C4' energy: -127.005 flat angles C4'-P-C4' energy: -140.700 flat angles P-C4'-P energy: -95.972 tors. eta vs tors. theta energy: -213.361 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: 196 Temperature: 1.100000 Total energy: -2350.714366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.714366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.621331 (E_RNA) where: Base-Base interactions energy: -1703.920 where: short stacking energy: -698.684 Base-Backbone interact. energy: -2.008 local terms energy: -646.692875 where: bonds (distance) C4'-P energy: -127.380 bonds (distance) P-C4' energy: -110.463 flat angles C4'-P-C4' energy: -131.149 flat angles P-C4'-P energy: -75.588 tors. eta vs tors. theta energy: -202.113 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2259.294986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.294986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.171466 (E_RNA) where: Base-Base interactions energy: -1651.105 where: short stacking energy: -659.193 Base-Backbone interact. energy: 2.080 local terms energy: -616.146650 where: bonds (distance) C4'-P energy: -120.067 bonds (distance) P-C4' energy: -108.177 flat angles C4'-P-C4' energy: -137.569 flat angles P-C4'-P energy: -71.253 tors. eta vs tors. theta energy: -179.080 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2214.416707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.416707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.016077 (E_RNA) where: Base-Base interactions energy: -1590.015 where: short stacking energy: -658.419 Base-Backbone interact. energy: -0.768 local terms energy: -628.232754 where: bonds (distance) C4'-P energy: -84.997 bonds (distance) P-C4' energy: -123.621 flat angles C4'-P-C4' energy: -138.201 flat angles P-C4'-P energy: -87.771 tors. eta vs tors. theta energy: -193.642 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -2166.200016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.200016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.167663 (E_RNA) where: Base-Base interactions energy: -1563.007 where: short stacking energy: -649.040 Base-Backbone interact. energy: 0.207 local terms energy: -607.367848 where: bonds (distance) C4'-P energy: -89.459 bonds (distance) P-C4' energy: -108.909 flat angles C4'-P-C4' energy: -127.046 flat angles P-C4'-P energy: -86.448 tors. eta vs tors. theta energy: -195.506 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -2123.120940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.120940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.987300 (E_RNA) where: Base-Base interactions energy: -1542.145 where: short stacking energy: -640.823 Base-Backbone interact. energy: -1.037 local terms energy: -588.804663 where: bonds (distance) C4'-P energy: -98.649 bonds (distance) P-C4' energy: -94.651 flat angles C4'-P-C4' energy: -134.433 flat angles P-C4'-P energy: -77.224 tors. eta vs tors. theta energy: -183.847 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -2051.558855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.558855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.160088 (E_RNA) where: Base-Base interactions energy: -1505.547 where: short stacking energy: -591.522 Base-Backbone interact. energy: -3.092 local terms energy: -550.520342 where: bonds (distance) C4'-P energy: -92.594 bonds (distance) P-C4' energy: -99.215 flat angles C4'-P-C4' energy: -117.276 flat angles P-C4'-P energy: -75.434 tors. eta vs tors. theta energy: -166.002 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: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2568.982053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.982053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.845664 (E_RNA) where: Base-Base interactions energy: -1861.628 where: short stacking energy: -748.240 Base-Backbone interact. energy: -2.092 local terms energy: -711.125642 where: bonds (distance) C4'-P energy: -127.990 bonds (distance) P-C4' energy: -132.115 flat angles C4'-P-C4' energy: -142.248 flat angles P-C4'-P energy: -93.283 tors. eta vs tors. theta energy: -215.491 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: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2519.898155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.898155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.585562 (E_RNA) where: Base-Base interactions energy: -1790.886 where: short stacking energy: -750.796 Base-Backbone interact. energy: -0.699 local terms energy: -733.000369 where: bonds (distance) C4'-P energy: -117.739 bonds (distance) P-C4' energy: -137.473 flat angles C4'-P-C4' energy: -160.730 flat angles P-C4'-P energy: -99.257 tors. eta vs tors. theta energy: -217.801 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2479.597513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.597513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.277161 (E_RNA) where: Base-Base interactions energy: -1774.711 where: short stacking energy: -738.440 Base-Backbone interact. energy: -0.734 local terms energy: -707.832168 where: bonds (distance) C4'-P energy: -112.071 bonds (distance) P-C4' energy: -122.955 flat angles C4'-P-C4' energy: -150.513 flat angles P-C4'-P energy: -102.539 tors. eta vs tors. theta energy: -219.754 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: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2421.142979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.142979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.552361 (E_RNA) where: Base-Base interactions energy: -1752.587 where: short stacking energy: -721.327 Base-Backbone interact. energy: -2.604 local terms energy: -668.361669 where: bonds (distance) C4'-P energy: -118.992 bonds (distance) P-C4' energy: -118.773 flat angles C4'-P-C4' energy: -133.582 flat angles P-C4'-P energy: -91.364 tors. eta vs tors. theta energy: -205.651 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: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2358.080102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.080102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.094534 (E_RNA) where: Base-Base interactions energy: -1706.464 where: short stacking energy: -685.824 Base-Backbone interact. energy: -4.942 local terms energy: -650.688051 where: bonds (distance) C4'-P energy: -99.853 bonds (distance) P-C4' energy: -116.288 flat angles C4'-P-C4' energy: -142.961 flat angles P-C4'-P energy: -89.318 tors. eta vs tors. theta energy: -202.268 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2253.602219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.602219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.023947 (E_RNA) where: Base-Base interactions energy: -1616.997 where: short stacking energy: -689.303 Base-Backbone interact. energy: -2.588 local terms energy: -637.438345 where: bonds (distance) C4'-P energy: -113.752 bonds (distance) P-C4' energy: -116.575 flat angles C4'-P-C4' energy: -132.652 flat angles P-C4'-P energy: -78.851 tors. eta vs tors. theta energy: -195.608 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: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2225.361981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.361981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.040414 (E_RNA) where: Base-Base interactions energy: -1623.388 where: short stacking energy: -668.084 Base-Backbone interact. energy: -0.809 local terms energy: -602.842717 where: bonds (distance) C4'-P energy: -101.791 bonds (distance) P-C4' energy: -115.339 flat angles C4'-P-C4' energy: -127.205 flat angles P-C4'-P energy: -77.003 tors. eta vs tors. theta energy: -181.504 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -2169.202616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.202616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.085435 (E_RNA) where: Base-Base interactions energy: -1550.791 where: short stacking energy: -612.535 Base-Backbone interact. energy: -4.248 local terms energy: -623.046293 where: bonds (distance) C4'-P energy: -108.754 bonds (distance) P-C4' energy: -121.164 flat angles C4'-P-C4' energy: -129.185 flat angles P-C4'-P energy: -79.127 tors. eta vs tors. theta energy: -184.816 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -2135.422100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.422100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.840947 (E_RNA) where: Base-Base interactions energy: -1533.785 where: short stacking energy: -622.791 Base-Backbone interact. energy: -1.470 local terms energy: -603.585805 where: bonds (distance) C4'-P energy: -115.978 bonds (distance) P-C4' energy: -110.826 flat angles C4'-P-C4' energy: -110.342 flat angles P-C4'-P energy: -72.288 tors. eta vs tors. theta energy: -194.151 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -2084.404772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.404772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.352414 (E_RNA) where: Base-Base interactions energy: -1532.873 where: short stacking energy: -625.393 Base-Backbone interact. energy: -0.225 local terms energy: -560.253689 where: bonds (distance) C4'-P energy: -75.397 bonds (distance) P-C4' energy: -102.116 flat angles C4'-P-C4' energy: -122.303 flat angles P-C4'-P energy: -85.590 tors. eta vs tors. theta energy: -174.848 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2570.977633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.977633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.530801 (E_RNA) where: Base-Base interactions energy: -1815.028 where: short stacking energy: -743.184 Base-Backbone interact. energy: -1.521 local terms energy: -760.981690 where: bonds (distance) C4'-P energy: -135.485 bonds (distance) P-C4' energy: -147.097 flat angles C4'-P-C4' energy: -152.089 flat angles P-C4'-P energy: -111.445 tors. eta vs tors. theta energy: -214.865 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2512.884906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.884906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.402322 (E_RNA) where: Base-Base interactions energy: -1830.685 where: short stacking energy: -767.604 Base-Backbone interact. energy: -2.306 local terms energy: -687.410899 where: bonds (distance) C4'-P energy: -109.459 bonds (distance) P-C4' energy: -117.204 flat angles C4'-P-C4' energy: -145.877 flat angles P-C4'-P energy: -94.370 tors. eta vs tors. theta energy: -220.502 Dist. restrs. and SS energy: 7.517 (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: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2472.209637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.209637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.154168 (E_RNA) where: Base-Base interactions energy: -1773.204 where: short stacking energy: -730.336 Base-Backbone interact. energy: 1.116 local terms energy: -702.066679 where: bonds (distance) C4'-P energy: -129.648 bonds (distance) P-C4' energy: -117.031 flat angles C4'-P-C4' energy: -146.710 flat angles P-C4'-P energy: -97.671 tors. eta vs tors. theta energy: -211.007 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: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2439.489813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.489813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.352313 (E_RNA) where: Base-Base interactions energy: -1751.204 where: short stacking energy: -700.601 Base-Backbone interact. energy: 0.328 local terms energy: -691.476612 where: bonds (distance) C4'-P energy: -119.195 bonds (distance) P-C4' energy: -117.111 flat angles C4'-P-C4' energy: -145.891 flat angles P-C4'-P energy: -95.412 tors. eta vs tors. theta energy: -213.868 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2359.609668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.609668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.955748 (E_RNA) where: Base-Base interactions energy: -1689.514 where: short stacking energy: -677.922 Base-Backbone interact. energy: -1.279 local terms energy: -671.162601 where: bonds (distance) C4'-P energy: -126.924 bonds (distance) P-C4' energy: -119.947 flat angles C4'-P-C4' energy: -137.267 flat angles P-C4'-P energy: -80.339 tors. eta vs tors. theta energy: -206.685 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2306.072878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.072878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.525848 (E_RNA) where: Base-Base interactions energy: -1677.767 where: short stacking energy: -665.008 Base-Backbone interact. energy: 1.761 local terms energy: -633.519934 where: bonds (distance) C4'-P energy: -95.810 bonds (distance) P-C4' energy: -116.003 flat angles C4'-P-C4' energy: -143.623 flat angles P-C4'-P energy: -89.130 tors. eta vs tors. theta energy: -188.953 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: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2252.963464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.963464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.723379 (E_RNA) where: Base-Base interactions energy: -1625.298 where: short stacking energy: -680.818 Base-Backbone interact. energy: -1.158 local terms energy: -629.266850 where: bonds (distance) C4'-P energy: -100.202 bonds (distance) P-C4' energy: -101.387 flat angles C4'-P-C4' energy: -138.829 flat angles P-C4'-P energy: -94.092 tors. eta vs tors. theta energy: -194.757 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: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -2228.003245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.003245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.706920 (E_RNA) where: Base-Base interactions energy: -1621.756 where: short stacking energy: -667.079 Base-Backbone interact. energy: -0.297 local terms energy: -608.653787 where: bonds (distance) C4'-P energy: -88.413 bonds (distance) P-C4' energy: -103.667 flat angles C4'-P-C4' energy: -140.162 flat angles P-C4'-P energy: -76.984 tors. eta vs tors. theta energy: -199.427 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -2124.735443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.735443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.919348 (E_RNA) where: Base-Base interactions energy: -1558.530 where: short stacking energy: -639.535 Base-Backbone interact. energy: -2.558 local terms energy: -568.832092 where: bonds (distance) C4'-P energy: -97.084 bonds (distance) P-C4' energy: -90.164 flat angles C4'-P-C4' energy: -135.454 flat angles P-C4'-P energy: -65.880 tors. eta vs tors. theta energy: -180.250 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -2047.272940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.272940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.990316 (E_RNA) where: Base-Base interactions energy: -1465.549 where: short stacking energy: -588.580 Base-Backbone interact. energy: 3.262 local terms energy: -594.703206 where: bonds (distance) C4'-P energy: -102.574 bonds (distance) P-C4' energy: -112.982 flat angles C4'-P-C4' energy: -128.887 flat angles P-C4'-P energy: -84.228 tors. eta vs tors. theta energy: -166.033 Dist. restrs. and SS energy: 9.717 (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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2577.592971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.592971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.543681 (E_RNA) where: Base-Base interactions energy: -1821.412 where: short stacking energy: -741.249 Base-Backbone interact. energy: -5.039 local terms energy: -758.093005 where: bonds (distance) C4'-P energy: -139.796 bonds (distance) P-C4' energy: -125.096 flat angles C4'-P-C4' energy: -153.855 flat angles P-C4'-P energy: -117.167 tors. eta vs tors. theta energy: -222.179 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2501.164595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.164595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.008736 (E_RNA) where: Base-Base interactions energy: -1788.314 where: short stacking energy: -741.449 Base-Backbone interact. energy: -0.772 local terms energy: -718.922653 where: bonds (distance) C4'-P energy: -127.225 bonds (distance) P-C4' energy: -128.811 flat angles C4'-P-C4' energy: -144.050 flat angles P-C4'-P energy: -96.590 tors. eta vs tors. theta energy: -222.246 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2465.116086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.116086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.215806 (E_RNA) where: Base-Base interactions energy: -1732.711 where: short stacking energy: -726.353 Base-Backbone interact. energy: -1.867 local terms energy: -731.637116 where: bonds (distance) C4'-P energy: -133.660 bonds (distance) P-C4' energy: -114.525 flat angles C4'-P-C4' energy: -158.391 flat angles P-C4'-P energy: -108.832 tors. eta vs tors. theta energy: -216.229 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2389.600790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.600790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.735793 (E_RNA) where: Base-Base interactions energy: -1681.786 where: short stacking energy: -694.989 Base-Backbone interact. energy: -2.144 local terms energy: -708.805719 where: bonds (distance) C4'-P energy: -118.585 bonds (distance) P-C4' energy: -128.657 flat angles C4'-P-C4' energy: -153.602 flat angles P-C4'-P energy: -103.483 tors. eta vs tors. theta energy: -204.479 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: 199 Temperature: 1.100000 Total energy: -2354.015601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.015601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.283369 (E_RNA) where: Base-Base interactions energy: -1704.262 where: short stacking energy: -690.770 Base-Backbone interact. energy: -0.033 local terms energy: -651.988571 where: bonds (distance) C4'-P energy: -115.564 bonds (distance) P-C4' energy: -91.215 flat angles C4'-P-C4' energy: -138.255 flat angles P-C4'-P energy: -99.684 tors. eta vs tors. theta energy: -207.270 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -2285.322648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.322648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.633112 (E_RNA) where: Base-Base interactions energy: -1634.896 where: short stacking energy: -670.153 Base-Backbone interact. energy: -1.631 local terms energy: -652.106869 where: bonds (distance) C4'-P energy: -124.524 bonds (distance) P-C4' energy: -104.917 flat angles C4'-P-C4' energy: -135.118 flat angles P-C4'-P energy: -90.318 tors. eta vs tors. theta energy: -197.230 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -2232.732102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.732102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.549901 (E_RNA) where: Base-Base interactions energy: -1603.917 where: short stacking energy: -649.831 Base-Backbone interact. energy: -1.166 local terms energy: -631.467475 where: bonds (distance) C4'-P energy: -108.078 bonds (distance) P-C4' energy: -106.510 flat angles C4'-P-C4' energy: -141.306 flat angles P-C4'-P energy: -85.361 tors. eta vs tors. theta energy: -190.212 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -2177.500344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.500344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.918579 (E_RNA) where: Base-Base interactions energy: -1583.548 where: short stacking energy: -643.431 Base-Backbone interact. energy: 0.410 local terms energy: -598.780331 where: bonds (distance) C4'-P energy: -104.459 bonds (distance) P-C4' energy: -101.366 flat angles C4'-P-C4' energy: -123.620 flat angles P-C4'-P energy: -92.120 tors. eta vs tors. theta energy: -177.215 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: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -2131.375553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.375553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.713824 (E_RNA) where: Base-Base interactions energy: -1523.897 where: short stacking energy: -605.935 Base-Backbone interact. energy: -2.707 local terms energy: -612.110085 where: bonds (distance) C4'-P energy: -99.692 bonds (distance) P-C4' energy: -108.800 flat angles C4'-P-C4' energy: -137.458 flat angles P-C4'-P energy: -87.659 tors. eta vs tors. theta energy: -178.501 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -2030.537593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.537593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.354666 (E_RNA) where: Base-Base interactions energy: -1475.563 where: short stacking energy: -587.770 Base-Backbone interact. energy: 4.996 local terms energy: -569.787546 where: bonds (distance) C4'-P energy: -115.622 bonds (distance) P-C4' energy: -120.835 flat angles C4'-P-C4' energy: -114.803 flat angles P-C4'-P energy: -58.234 tors. eta vs tors. theta energy: -160.293 Dist. restrs. and SS energy: 9.817 (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: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2561.272143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.272143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.562011 (E_RNA) where: Base-Base interactions energy: -1836.799 where: short stacking energy: -746.606 Base-Backbone interact. energy: -0.709 local terms energy: -731.053176 where: bonds (distance) C4'-P energy: -126.773 bonds (distance) P-C4' energy: -129.049 flat angles C4'-P-C4' energy: -149.550 flat angles P-C4'-P energy: -111.110 tors. eta vs tors. theta energy: -214.571 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: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2531.307499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.307499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.364621 (E_RNA) where: Base-Base interactions energy: -1838.559 where: short stacking energy: -752.778 Base-Backbone interact. energy: -1.852 local terms energy: -698.953576 where: bonds (distance) C4'-P energy: -112.267 bonds (distance) P-C4' energy: -112.875 flat angles C4'-P-C4' energy: -149.638 flat angles P-C4'-P energy: -108.820 tors. eta vs tors. theta energy: -215.354 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2478.935427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.935427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.599125 (E_RNA) where: Base-Base interactions energy: -1761.443 where: short stacking energy: -709.560 Base-Backbone interact. energy: -3.067 local terms energy: -716.089174 where: bonds (distance) C4'-P energy: -128.967 bonds (distance) P-C4' energy: -131.686 flat angles C4'-P-C4' energy: -140.490 flat angles P-C4'-P energy: -109.093 tors. eta vs tors. theta energy: -205.853 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2404.320300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.320300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.851273 (E_RNA) where: Base-Base interactions energy: -1713.710 where: short stacking energy: -706.414 Base-Backbone interact. energy: -1.998 local terms energy: -691.143778 where: bonds (distance) C4'-P energy: -112.027 bonds (distance) P-C4' energy: -114.484 flat angles C4'-P-C4' energy: -158.347 flat angles P-C4'-P energy: -99.588 tors. eta vs tors. theta energy: -206.699 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: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2384.968074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.968074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.976331 (E_RNA) where: Base-Base interactions energy: -1698.161 where: short stacking energy: -691.249 Base-Backbone interact. energy: -0.067 local terms energy: -689.748465 where: bonds (distance) C4'-P energy: -124.452 bonds (distance) P-C4' energy: -117.020 flat angles C4'-P-C4' energy: -141.664 flat angles P-C4'-P energy: -103.173 tors. eta vs tors. theta energy: -203.439 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2295.699026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.699026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.939721 (E_RNA) where: Base-Base interactions energy: -1645.352 where: short stacking energy: -665.389 Base-Backbone interact. energy: -3.435 local terms energy: -652.152611 where: bonds (distance) C4'-P energy: -105.986 bonds (distance) P-C4' energy: -111.705 flat angles C4'-P-C4' energy: -145.209 flat angles P-C4'-P energy: -88.936 tors. eta vs tors. theta energy: -200.317 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2258.832416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.832416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.768068 (E_RNA) where: Base-Base interactions energy: -1636.773 where: short stacking energy: -670.584 Base-Backbone interact. energy: 1.471 local terms energy: -628.465546 where: bonds (distance) C4'-P energy: -112.728 bonds (distance) P-C4' energy: -107.070 flat angles C4'-P-C4' energy: -133.658 flat angles P-C4'-P energy: -84.890 tors. eta vs tors. theta energy: -190.119 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -2162.017275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.017275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.177511 (E_RNA) where: Base-Base interactions energy: -1584.156 where: short stacking energy: -632.730 Base-Backbone interact. energy: -1.866 local terms energy: -581.155313 where: bonds (distance) C4'-P energy: -100.461 bonds (distance) P-C4' energy: -118.958 flat angles C4'-P-C4' energy: -125.185 flat angles P-C4'-P energy: -60.741 tors. eta vs tors. theta energy: -175.810 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -2087.947171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.947171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.107052 (E_RNA) where: Base-Base interactions energy: -1533.716 where: short stacking energy: -614.469 Base-Backbone interact. energy: -0.813 local terms energy: -560.577247 where: bonds (distance) C4'-P energy: -93.700 bonds (distance) P-C4' energy: -98.249 flat angles C4'-P-C4' energy: -124.813 flat angles P-C4'-P energy: -74.625 tors. eta vs tors. theta energy: -169.190 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -2032.933004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.933004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.422629 (E_RNA) where: Base-Base interactions energy: -1472.849 where: short stacking energy: -599.344 Base-Backbone interact. energy: -0.306 local terms energy: -566.267526 where: bonds (distance) C4'-P energy: -82.480 bonds (distance) P-C4' energy: -108.597 flat angles C4'-P-C4' energy: -120.434 flat angles P-C4'-P energy: -69.489 tors. eta vs tors. theta energy: -185.267 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2576.780732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.780732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.045836 (E_RNA) where: Base-Base interactions energy: -1841.922 where: short stacking energy: -763.205 Base-Backbone interact. energy: -3.307 local terms energy: -736.815983 where: bonds (distance) C4'-P energy: -123.295 bonds (distance) P-C4' energy: -135.311 flat angles C4'-P-C4' energy: -152.019 flat angles P-C4'-P energy: -100.087 tors. eta vs tors. theta energy: -226.104 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: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2513.941002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.941002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.963645 (E_RNA) where: Base-Base interactions energy: -1779.786 where: short stacking energy: -733.162 Base-Backbone interact. energy: -5.254 local terms energy: -735.924101 where: bonds (distance) C4'-P energy: -135.749 bonds (distance) P-C4' energy: -128.958 flat angles C4'-P-C4' energy: -149.421 flat angles P-C4'-P energy: -99.880 tors. eta vs tors. theta energy: -221.916 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2436.352076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.352076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.733998 (E_RNA) where: Base-Base interactions energy: -1736.960 where: short stacking energy: -725.313 Base-Backbone interact. energy: -1.484 local terms energy: -701.289921 where: bonds (distance) C4'-P energy: -129.680 bonds (distance) P-C4' energy: -129.373 flat angles C4'-P-C4' energy: -143.393 flat angles P-C4'-P energy: -93.811 tors. eta vs tors. theta energy: -205.032 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2412.918392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.918392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.544289 (E_RNA) where: Base-Base interactions energy: -1708.788 where: short stacking energy: -703.956 Base-Backbone interact. energy: -1.509 local terms energy: -705.246601 where: bonds (distance) C4'-P energy: -114.937 bonds (distance) P-C4' energy: -125.010 flat angles C4'-P-C4' energy: -155.473 flat angles P-C4'-P energy: -96.095 tors. eta vs tors. theta energy: -213.732 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: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2368.805675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.805675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.125411 (E_RNA) where: Base-Base interactions energy: -1685.578 where: short stacking energy: -664.135 Base-Backbone interact. energy: -1.961 local terms energy: -684.586401 where: bonds (distance) C4'-P energy: -121.261 bonds (distance) P-C4' energy: -116.707 flat angles C4'-P-C4' energy: -138.852 flat angles P-C4'-P energy: -103.174 tors. eta vs tors. theta energy: -204.592 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2330.288779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.288779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.190478 (E_RNA) where: Base-Base interactions energy: -1672.426 where: short stacking energy: -695.788 Base-Backbone interact. energy: -2.283 local terms energy: -658.482217 where: bonds (distance) C4'-P energy: -107.420 bonds (distance) P-C4' energy: -103.761 flat angles C4'-P-C4' energy: -137.801 flat angles P-C4'-P energy: -101.613 tors. eta vs tors. theta energy: -207.887 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2273.478034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.478034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.644845 (E_RNA) where: Base-Base interactions energy: -1649.854 where: short stacking energy: -679.446 Base-Backbone interact. energy: -0.639 local terms energy: -626.152109 where: bonds (distance) C4'-P energy: -101.981 bonds (distance) P-C4' energy: -117.458 flat angles C4'-P-C4' energy: -136.584 flat angles P-C4'-P energy: -65.550 tors. eta vs tors. theta energy: -204.579 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -2167.071832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.071832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.658285 (E_RNA) where: Base-Base interactions energy: -1558.528 where: short stacking energy: -644.354 Base-Backbone interact. energy: -2.684 local terms energy: -613.445930 where: bonds (distance) C4'-P energy: -96.513 bonds (distance) P-C4' energy: -109.071 flat angles C4'-P-C4' energy: -132.098 flat angles P-C4'-P energy: -92.845 tors. eta vs tors. theta energy: -182.918 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -2044.478186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.478186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.497971 (E_RNA) where: Base-Base interactions energy: -1471.616 where: short stacking energy: -612.091 Base-Backbone interact. energy: 7.312 local terms energy: -593.194256 where: bonds (distance) C4'-P energy: -101.508 bonds (distance) P-C4' energy: -108.697 flat angles C4'-P-C4' energy: -130.853 flat angles P-C4'-P energy: -73.478 tors. eta vs tors. theta energy: -178.658 Dist. restrs. and SS energy: 13.020 (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: 201 Temperature: 1.350000 Total energy: -2033.549071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.549071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.071889 (E_RNA) where: Base-Base interactions energy: -1471.078 where: short stacking energy: -564.463 Base-Backbone interact. energy: -3.024 local terms energy: -561.969957 where: bonds (distance) C4'-P energy: -103.011 bonds (distance) P-C4' energy: -100.664 flat angles C4'-P-C4' energy: -125.217 flat angles P-C4'-P energy: -68.998 tors. eta vs tors. theta energy: -164.080 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2560.856127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.856127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.972778 (E_RNA) where: Base-Base interactions energy: -1855.959 where: short stacking energy: -767.509 Base-Backbone interact. energy: -0.762 local terms energy: -711.251290 where: bonds (distance) C4'-P energy: -123.199 bonds (distance) P-C4' energy: -121.122 flat angles C4'-P-C4' energy: -145.345 flat angles P-C4'-P energy: -100.165 tors. eta vs tors. theta energy: -221.420 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2508.876418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.876418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.744486 (E_RNA) where: Base-Base interactions energy: -1802.118 where: short stacking energy: -757.714 Base-Backbone interact. energy: -1.914 local terms energy: -712.712041 where: bonds (distance) C4'-P energy: -116.803 bonds (distance) P-C4' energy: -121.628 flat angles C4'-P-C4' energy: -143.589 flat angles P-C4'-P energy: -109.511 tors. eta vs tors. theta energy: -221.182 Dist. restrs. and SS energy: 7.868 (S_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: 202 Temperature: 1.000000 Total energy: -2459.201539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.201539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.574396 (E_RNA) where: Base-Base interactions energy: -1769.225 where: short stacking energy: -723.907 Base-Backbone interact. energy: -1.834 local terms energy: -690.515423 where: bonds (distance) C4'-P energy: -131.606 bonds (distance) P-C4' energy: -118.379 flat angles C4'-P-C4' energy: -135.630 flat angles P-C4'-P energy: -93.802 tors. eta vs tors. theta energy: -211.099 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: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2420.472757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.472757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.602337 (E_RNA) where: Base-Base interactions energy: -1720.719 where: short stacking energy: -705.882 Base-Backbone interact. energy: -0.432 local terms energy: -702.451173 where: bonds (distance) C4'-P energy: -124.215 bonds (distance) P-C4' energy: -124.596 flat angles C4'-P-C4' energy: -149.451 flat angles P-C4'-P energy: -97.565 tors. eta vs tors. theta energy: -206.625 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: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2367.071847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.071847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.334200 (E_RNA) where: Base-Base interactions energy: -1698.919 where: short stacking energy: -692.215 Base-Backbone interact. energy: -0.556 local terms energy: -670.859083 where: bonds (distance) C4'-P energy: -107.090 bonds (distance) P-C4' energy: -130.426 flat angles C4'-P-C4' energy: -140.308 flat angles P-C4'-P energy: -86.481 tors. eta vs tors. theta energy: -206.554 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2326.612002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.612002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.296863 (E_RNA) where: Base-Base interactions energy: -1669.608 where: short stacking energy: -688.970 Base-Backbone interact. energy: 2.323 local terms energy: -662.011740 where: bonds (distance) C4'-P energy: -102.489 bonds (distance) P-C4' energy: -113.596 flat angles C4'-P-C4' energy: -150.676 flat angles P-C4'-P energy: -81.689 tors. eta vs tors. theta energy: -213.561 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: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2234.969232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.969232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.776557 (E_RNA) where: Base-Base interactions energy: -1589.146 where: short stacking energy: -661.227 Base-Backbone interact. energy: -4.815 local terms energy: -643.815822 where: bonds (distance) C4'-P energy: -103.317 bonds (distance) P-C4' energy: -102.908 flat angles C4'-P-C4' energy: -144.682 flat angles P-C4'-P energy: -95.821 tors. eta vs tors. theta energy: -197.087 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: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -2153.673803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.673803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.896137 (E_RNA) where: Base-Base interactions energy: -1554.123 where: short stacking energy: -650.237 Base-Backbone interact. energy: 0.100 local terms energy: -604.873347 where: bonds (distance) C4'-P energy: -97.985 bonds (distance) P-C4' energy: -112.814 flat angles C4'-P-C4' energy: -126.878 flat angles P-C4'-P energy: -87.392 tors. eta vs tors. theta energy: -179.804 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: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -2121.261827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.261827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.314429 (E_RNA) where: Base-Base interactions energy: -1521.822 where: short stacking energy: -617.004 Base-Backbone interact. energy: -1.827 local terms energy: -602.664747 where: bonds (distance) C4'-P energy: -99.824 bonds (distance) P-C4' energy: -105.968 flat angles C4'-P-C4' energy: -139.940 flat angles P-C4'-P energy: -78.853 tors. eta vs tors. theta energy: -178.080 Dist. restrs. and SS energy: 5.053 (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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -2010.622982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.622982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.553212 (E_RNA) where: Base-Base interactions energy: -1464.214 where: short stacking energy: -596.562 Base-Backbone interact. energy: -2.207 local terms energy: -558.132505 where: bonds (distance) C4'-P energy: -100.886 bonds (distance) P-C4' energy: -93.953 flat angles C4'-P-C4' energy: -124.883 flat angles P-C4'-P energy: -72.521 tors. eta vs tors. theta energy: -165.890 Dist. restrs. and SS energy: 13.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2574.276353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.276353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.640860 (E_RNA) where: Base-Base interactions energy: -1845.336 where: short stacking energy: -766.127 Base-Backbone interact. energy: -1.479 local terms energy: -733.826005 where: bonds (distance) C4'-P energy: -115.682 bonds (distance) P-C4' energy: -140.179 flat angles C4'-P-C4' energy: -151.927 flat angles P-C4'-P energy: -100.262 tors. eta vs tors. theta energy: -225.776 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2501.200589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.200589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.743430 (E_RNA) where: Base-Base interactions energy: -1765.601 where: short stacking energy: -735.523 Base-Backbone interact. energy: -0.209 local terms energy: -738.933721 where: bonds (distance) C4'-P energy: -140.899 bonds (distance) P-C4' energy: -124.024 flat angles C4'-P-C4' energy: -150.985 flat angles P-C4'-P energy: -108.093 tors. eta vs tors. theta energy: -214.932 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2478.818999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.818999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.357233 (E_RNA) where: Base-Base interactions energy: -1786.651 where: short stacking energy: -748.583 Base-Backbone interact. energy: -3.990 local terms energy: -695.716578 where: bonds (distance) C4'-P energy: -124.247 bonds (distance) P-C4' energy: -116.966 flat angles C4'-P-C4' energy: -152.538 flat angles P-C4'-P energy: -94.583 tors. eta vs tors. theta energy: -207.382 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2403.454938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.454938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.533583 (E_RNA) where: Base-Base interactions energy: -1713.383 where: short stacking energy: -712.228 Base-Backbone interact. energy: -3.156 local terms energy: -690.994327 where: bonds (distance) C4'-P energy: -119.577 bonds (distance) P-C4' energy: -119.764 flat angles C4'-P-C4' energy: -140.653 flat angles P-C4'-P energy: -102.881 tors. eta vs tors. theta energy: -208.118 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: 203 Temperature: 1.100000 Total energy: -2382.202967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.202967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.736208 (E_RNA) where: Base-Base interactions energy: -1718.593 where: short stacking energy: -681.188 Base-Backbone interact. energy: -2.389 local terms energy: -666.754304 where: bonds (distance) C4'-P energy: -114.658 bonds (distance) P-C4' energy: -112.631 flat angles C4'-P-C4' energy: -144.836 flat angles P-C4'-P energy: -90.507 tors. eta vs tors. theta energy: -204.123 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2307.635719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.635719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.912760 (E_RNA) where: Base-Base interactions energy: -1653.660 where: short stacking energy: -670.151 Base-Backbone interact. energy: -0.150 local terms energy: -657.102934 where: bonds (distance) C4'-P energy: -108.824 bonds (distance) P-C4' energy: -112.174 flat angles C4'-P-C4' energy: -148.706 flat angles P-C4'-P energy: -90.009 tors. eta vs tors. theta energy: -197.389 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: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2224.654354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.654354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.427737 (E_RNA) where: Base-Base interactions energy: -1615.708 where: short stacking energy: -691.727 Base-Backbone interact. energy: -0.923 local terms energy: -612.796712 where: bonds (distance) C4'-P energy: -104.945 bonds (distance) P-C4' energy: -94.255 flat angles C4'-P-C4' energy: -135.739 flat angles P-C4'-P energy: -76.587 tors. eta vs tors. theta energy: -201.271 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -2180.839306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.839306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.973487 (E_RNA) where: Base-Base interactions energy: -1577.428 where: short stacking energy: -628.358 Base-Backbone interact. energy: 0.167 local terms energy: -607.712172 where: bonds (distance) C4'-P energy: -89.999 bonds (distance) P-C4' energy: -132.282 flat angles C4'-P-C4' energy: -126.178 flat angles P-C4'-P energy: -77.890 tors. eta vs tors. theta energy: -181.363 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -2096.076498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.076498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.977806 (E_RNA) where: Base-Base interactions energy: -1540.816 where: short stacking energy: -620.288 Base-Backbone interact. energy: 0.188 local terms energy: -563.350142 where: bonds (distance) C4'-P energy: -95.184 bonds (distance) P-C4' energy: -82.313 flat angles C4'-P-C4' energy: -116.916 flat angles P-C4'-P energy: -87.190 tors. eta vs tors. theta energy: -181.747 Dist. restrs. and SS energy: 7.901 (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: 203 Temperature: 1.350000 Total energy: -2039.355536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.355536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.741161 (E_RNA) where: Base-Base interactions energy: -1480.250 where: short stacking energy: -613.606 Base-Backbone interact. energy: -0.580 local terms energy: -568.911390 where: bonds (distance) C4'-P energy: -104.829 bonds (distance) P-C4' energy: -109.727 flat angles C4'-P-C4' energy: -112.561 flat angles P-C4'-P energy: -75.756 tors. eta vs tors. theta energy: -166.038 Dist. restrs. and SS energy: 10.386 (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: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2553.898498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.898498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.670539 (E_RNA) where: Base-Base interactions energy: -1821.253 where: short stacking energy: -773.088 Base-Backbone interact. energy: -2.012 local terms energy: -737.406021 where: bonds (distance) C4'-P energy: -122.367 bonds (distance) P-C4' energy: -128.228 flat angles C4'-P-C4' energy: -157.539 flat angles P-C4'-P energy: -103.737 tors. eta vs tors. theta energy: -225.535 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2521.637748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.637748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.844453 (E_RNA) where: Base-Base interactions energy: -1798.135 where: short stacking energy: -746.739 Base-Backbone interact. energy: -0.972 local terms energy: -724.738085 where: bonds (distance) C4'-P energy: -125.318 bonds (distance) P-C4' energy: -126.742 flat angles C4'-P-C4' energy: -148.654 flat angles P-C4'-P energy: -98.536 tors. eta vs tors. theta energy: -225.488 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: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2475.276443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.276443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.883684 (E_RNA) where: Base-Base interactions energy: -1780.691 where: short stacking energy: -711.357 Base-Backbone interact. energy: -1.753 local terms energy: -699.439317 where: bonds (distance) C4'-P energy: -126.902 bonds (distance) P-C4' energy: -130.652 flat angles C4'-P-C4' energy: -145.988 flat angles P-C4'-P energy: -86.199 tors. eta vs tors. theta energy: -209.697 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2444.017696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.017696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.958328 (E_RNA) where: Base-Base interactions energy: -1746.688 where: short stacking energy: -728.768 Base-Backbone interact. energy: -2.166 local terms energy: -700.104065 where: bonds (distance) C4'-P energy: -126.543 bonds (distance) P-C4' energy: -123.509 flat angles C4'-P-C4' energy: -137.390 flat angles P-C4'-P energy: -101.501 tors. eta vs tors. theta energy: -211.160 Dist. restrs. and SS energy: 4.941 (S_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: 204 Temperature: 1.100000 Total energy: -2378.096074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.096074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.712786 (E_RNA) where: Base-Base interactions energy: -1712.582 where: short stacking energy: -691.489 Base-Backbone interact. energy: -3.535 local terms energy: -668.596391 where: bonds (distance) C4'-P energy: -108.313 bonds (distance) P-C4' energy: -109.741 flat angles C4'-P-C4' energy: -149.126 flat angles P-C4'-P energy: -91.094 tors. eta vs tors. theta energy: -210.322 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2306.242643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.242643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.940008 (E_RNA) where: Base-Base interactions energy: -1663.231 where: short stacking energy: -682.934 Base-Backbone interact. energy: -0.618 local terms energy: -649.090914 where: bonds (distance) C4'-P energy: -114.027 bonds (distance) P-C4' energy: -104.439 flat angles C4'-P-C4' energy: -130.373 flat angles P-C4'-P energy: -96.204 tors. eta vs tors. theta energy: -204.049 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: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2231.442684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.442684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.746507 (E_RNA) where: Base-Base interactions energy: -1599.433 where: short stacking energy: -671.208 Base-Backbone interact. energy: -1.792 local terms energy: -636.520957 where: bonds (distance) C4'-P energy: -106.839 bonds (distance) P-C4' energy: -108.388 flat angles C4'-P-C4' energy: -131.290 flat angles P-C4'-P energy: -89.727 tors. eta vs tors. theta energy: -200.277 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -2172.032738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.032738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.950008 (E_RNA) where: Base-Base interactions energy: -1573.406 where: short stacking energy: -633.841 Base-Backbone interact. energy: -2.623 local terms energy: -599.920815 where: bonds (distance) C4'-P energy: -93.015 bonds (distance) P-C4' energy: -106.255 flat angles C4'-P-C4' energy: -143.132 flat angles P-C4'-P energy: -72.820 tors. eta vs tors. theta energy: -184.699 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -2102.585538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.585538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.922789 (E_RNA) where: Base-Base interactions energy: -1528.857 where: short stacking energy: -641.557 Base-Backbone interact. energy: -0.966 local terms energy: -577.099306 where: bonds (distance) C4'-P energy: -103.147 bonds (distance) P-C4' energy: -96.236 flat angles C4'-P-C4' energy: -119.236 flat angles P-C4'-P energy: -76.070 tors. eta vs tors. theta energy: -182.410 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -2037.999554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.999554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.743176 (E_RNA) where: Base-Base interactions energy: -1456.609 where: short stacking energy: -601.680 Base-Backbone interact. energy: -0.196 local terms energy: -589.937711 where: bonds (distance) C4'-P energy: -92.991 bonds (distance) P-C4' energy: -122.208 flat angles C4'-P-C4' energy: -113.668 flat angles P-C4'-P energy: -92.673 tors. eta vs tors. theta energy: -168.399 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2581.456407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.456407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.116678 (E_RNA) where: Base-Base interactions energy: -1841.494 where: short stacking energy: -767.728 Base-Backbone interact. energy: -2.333 local terms energy: -743.289645 where: bonds (distance) C4'-P energy: -133.845 bonds (distance) P-C4' energy: -132.883 flat angles C4'-P-C4' energy: -149.904 flat angles P-C4'-P energy: -106.480 tors. eta vs tors. theta energy: -220.178 Dist. restrs. and SS energy: 5.660 (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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2507.835419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.835419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.655638 (E_RNA) where: Base-Base interactions energy: -1786.291 where: short stacking energy: -738.530 Base-Backbone interact. energy: -0.703 local terms energy: -723.661846 where: bonds (distance) C4'-P energy: -137.934 bonds (distance) P-C4' energy: -125.120 flat angles C4'-P-C4' energy: -148.431 flat angles P-C4'-P energy: -95.522 tors. eta vs tors. theta energy: -216.655 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2457.355192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.355192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.564455 (E_RNA) where: Base-Base interactions energy: -1784.688 where: short stacking energy: -745.892 Base-Backbone interact. energy: 0.211 local terms energy: -679.087138 where: bonds (distance) C4'-P energy: -117.725 bonds (distance) P-C4' energy: -108.207 flat angles C4'-P-C4' energy: -144.964 flat angles P-C4'-P energy: -101.234 tors. eta vs tors. theta energy: -206.958 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2400.696415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.696415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.074945 (E_RNA) where: Base-Base interactions energy: -1733.068 where: short stacking energy: -721.017 Base-Backbone interact. energy: 0.471 local terms energy: -670.477754 where: bonds (distance) C4'-P energy: -121.975 bonds (distance) P-C4' energy: -106.704 flat angles C4'-P-C4' energy: -145.208 flat angles P-C4'-P energy: -89.496 tors. eta vs tors. theta energy: -207.095 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2376.955440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.955440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.469546 (E_RNA) where: Base-Base interactions energy: -1725.028 where: short stacking energy: -691.287 Base-Backbone interact. energy: -1.357 local terms energy: -654.083849 where: bonds (distance) C4'-P energy: -106.575 bonds (distance) P-C4' energy: -110.723 flat angles C4'-P-C4' energy: -139.718 flat angles P-C4'-P energy: -99.514 tors. eta vs tors. theta energy: -197.555 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2286.724263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.724263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.097548 (E_RNA) where: Base-Base interactions energy: -1668.322 where: short stacking energy: -674.705 Base-Backbone interact. energy: 0.595 local terms energy: -622.371184 where: bonds (distance) C4'-P energy: -108.640 bonds (distance) P-C4' energy: -101.445 flat angles C4'-P-C4' energy: -132.477 flat angles P-C4'-P energy: -86.606 tors. eta vs tors. theta energy: -193.203 Dist. restrs. and SS energy: 3.373 (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: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2238.239071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.239071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.412868 (E_RNA) where: Base-Base interactions energy: -1626.310 where: short stacking energy: -671.129 Base-Backbone interact. energy: -3.380 local terms energy: -612.722719 where: bonds (distance) C4'-P energy: -102.203 bonds (distance) P-C4' energy: -115.074 flat angles C4'-P-C4' energy: -129.378 flat angles P-C4'-P energy: -75.773 tors. eta vs tors. theta energy: -190.295 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -2201.766394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.766394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.919273 (E_RNA) where: Base-Base interactions energy: -1616.481 where: short stacking energy: -642.478 Base-Backbone interact. energy: 2.920 local terms energy: -591.358588 where: bonds (distance) C4'-P energy: -100.237 bonds (distance) P-C4' energy: -93.957 flat angles C4'-P-C4' energy: -115.341 flat angles P-C4'-P energy: -95.069 tors. eta vs tors. theta energy: -186.754 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: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -2086.310913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.310913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.379629 (E_RNA) where: Base-Base interactions energy: -1541.960 where: short stacking energy: -623.744 Base-Backbone interact. energy: -0.527 local terms energy: -550.893101 where: bonds (distance) C4'-P energy: -87.079 bonds (distance) P-C4' energy: -84.785 flat angles C4'-P-C4' energy: -123.543 flat angles P-C4'-P energy: -78.246 tors. eta vs tors. theta energy: -177.240 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1975.646349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.646349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.620247 (E_RNA) where: Base-Base interactions energy: -1445.644 where: short stacking energy: -593.619 Base-Backbone interact. energy: -0.659 local terms energy: -540.317337 where: bonds (distance) C4'-P energy: -78.265 bonds (distance) P-C4' energy: -95.406 flat angles C4'-P-C4' energy: -121.495 flat angles P-C4'-P energy: -79.537 tors. eta vs tors. theta energy: -165.614 Dist. restrs. and SS energy: 10.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2573.896765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.896765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.662224 (E_RNA) where: Base-Base interactions energy: -1837.643 where: short stacking energy: -752.290 Base-Backbone interact. energy: -0.854 local terms energy: -742.165983 where: bonds (distance) C4'-P energy: -127.265 bonds (distance) P-C4' energy: -134.199 flat angles C4'-P-C4' energy: -147.368 flat angles P-C4'-P energy: -102.861 tors. eta vs tors. theta energy: -230.473 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2521.425718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.425718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.838397 (E_RNA) where: Base-Base interactions energy: -1810.618 where: short stacking energy: -758.440 Base-Backbone interact. energy: -2.285 local terms energy: -709.935833 where: bonds (distance) C4'-P energy: -116.470 bonds (distance) P-C4' energy: -122.685 flat angles C4'-P-C4' energy: -150.375 flat angles P-C4'-P energy: -110.742 tors. eta vs tors. theta energy: -209.664 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2487.468229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.468229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.720875 (E_RNA) where: Base-Base interactions energy: -1752.261 where: short stacking energy: -726.719 Base-Backbone interact. energy: -2.795 local terms energy: -735.665235 where: bonds (distance) C4'-P energy: -123.723 bonds (distance) P-C4' energy: -129.004 flat angles C4'-P-C4' energy: -161.518 flat angles P-C4'-P energy: -108.335 tors. eta vs tors. theta energy: -213.086 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2404.329793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.329793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.426250 (E_RNA) where: Base-Base interactions energy: -1743.893 where: short stacking energy: -707.493 Base-Backbone interact. energy: -1.381 local terms energy: -661.152149 where: bonds (distance) C4'-P energy: -100.447 bonds (distance) P-C4' energy: -121.721 flat angles C4'-P-C4' energy: -139.947 flat angles P-C4'-P energy: -87.858 tors. eta vs tors. theta energy: -211.178 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: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2387.031450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.031450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.378840 (E_RNA) where: Base-Base interactions energy: -1713.644 where: short stacking energy: -718.886 Base-Backbone interact. energy: 0.280 local terms energy: -677.015237 where: bonds (distance) C4'-P energy: -114.034 bonds (distance) P-C4' energy: -119.535 flat angles C4'-P-C4' energy: -133.844 flat angles P-C4'-P energy: -91.256 tors. eta vs tors. theta energy: -218.346 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2318.553334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.553334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.398085 (E_RNA) where: Base-Base interactions energy: -1683.021 where: short stacking energy: -692.291 Base-Backbone interact. energy: -0.102 local terms energy: -638.275296 where: bonds (distance) C4'-P energy: -91.181 bonds (distance) P-C4' energy: -120.135 flat angles C4'-P-C4' energy: -129.156 flat angles P-C4'-P energy: -95.759 tors. eta vs tors. theta energy: -202.044 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2261.601631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.601631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.306828 (E_RNA) where: Base-Base interactions energy: -1634.472 where: short stacking energy: -682.183 Base-Backbone interact. energy: 1.716 local terms energy: -634.550677 where: bonds (distance) C4'-P energy: -110.696 bonds (distance) P-C4' energy: -102.044 flat angles C4'-P-C4' energy: -142.905 flat angles P-C4'-P energy: -84.586 tors. eta vs tors. theta energy: -194.320 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -2188.960079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.960079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.646832 (E_RNA) where: Base-Base interactions energy: -1594.592 where: short stacking energy: -641.710 Base-Backbone interact. energy: -2.660 local terms energy: -595.395528 where: bonds (distance) C4'-P energy: -94.995 bonds (distance) P-C4' energy: -121.238 flat angles C4'-P-C4' energy: -124.608 flat angles P-C4'-P energy: -79.163 tors. eta vs tors. theta energy: -175.392 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -2100.290908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.290908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.383260 (E_RNA) where: Base-Base interactions energy: -1517.945 where: short stacking energy: -625.382 Base-Backbone interact. energy: -0.171 local terms energy: -589.267305 where: bonds (distance) C4'-P energy: -102.355 bonds (distance) P-C4' energy: -97.177 flat angles C4'-P-C4' energy: -134.830 flat angles P-C4'-P energy: -79.193 tors. eta vs tors. theta energy: -175.712 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1971.655605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.655605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.684515 (E_RNA) where: Base-Base interactions energy: -1437.629 where: short stacking energy: -594.956 Base-Backbone interact. energy: -1.093 local terms energy: -540.962459 where: bonds (distance) C4'-P energy: -68.906 bonds (distance) P-C4' energy: -103.595 flat angles C4'-P-C4' energy: -132.676 flat angles P-C4'-P energy: -66.341 tors. eta vs tors. theta energy: -169.444 Dist. restrs. and SS energy: 8.029 (S_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: 207 Temperature: 0.900000 Total energy: -2577.565449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.565449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.121750 (E_RNA) where: Base-Base interactions energy: -1846.426 where: short stacking energy: -757.264 Base-Backbone interact. energy: -3.593 local terms energy: -733.102745 where: bonds (distance) C4'-P energy: -138.828 bonds (distance) P-C4' energy: -123.601 flat angles C4'-P-C4' energy: -144.603 flat angles P-C4'-P energy: -105.047 tors. eta vs tors. theta energy: -221.024 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2501.075621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.075621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.815023 (E_RNA) where: Base-Base interactions energy: -1802.959 where: short stacking energy: -745.231 Base-Backbone interact. energy: -2.159 local terms energy: -697.697655 where: bonds (distance) C4'-P energy: -118.096 bonds (distance) P-C4' energy: -117.371 flat angles C4'-P-C4' energy: -155.716 flat angles P-C4'-P energy: -92.120 tors. eta vs tors. theta energy: -214.395 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2466.785551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.785551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.913031 (E_RNA) where: Base-Base interactions energy: -1753.573 where: short stacking energy: -736.402 Base-Backbone interact. energy: -0.393 local terms energy: -715.947116 where: bonds (distance) C4'-P energy: -116.973 bonds (distance) P-C4' energy: -127.914 flat angles C4'-P-C4' energy: -157.476 flat angles P-C4'-P energy: -98.186 tors. eta vs tors. theta energy: -215.398 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: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2418.383038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.383038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.538434 (E_RNA) where: Base-Base interactions energy: -1747.777 where: short stacking energy: -707.043 Base-Backbone interact. energy: -0.886 local terms energy: -675.875747 where: bonds (distance) C4'-P energy: -110.869 bonds (distance) P-C4' energy: -121.499 flat angles C4'-P-C4' energy: -145.861 flat angles P-C4'-P energy: -91.517 tors. eta vs tors. theta energy: -206.130 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2407.324976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.324976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.829308 (E_RNA) where: Base-Base interactions energy: -1713.449 where: short stacking energy: -720.134 Base-Backbone interact. energy: -1.033 local terms energy: -695.347371 where: bonds (distance) C4'-P energy: -123.650 bonds (distance) P-C4' energy: -132.057 flat angles C4'-P-C4' energy: -145.787 flat angles P-C4'-P energy: -95.432 tors. eta vs tors. theta energy: -198.421 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2320.426294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.426294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.494635 (E_RNA) where: Base-Base interactions energy: -1662.438 where: short stacking energy: -668.245 Base-Backbone interact. energy: -2.422 local terms energy: -660.634710 where: bonds (distance) C4'-P energy: -104.396 bonds (distance) P-C4' energy: -126.334 flat angles C4'-P-C4' energy: -126.766 flat angles P-C4'-P energy: -94.744 tors. eta vs tors. theta energy: -208.395 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: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2265.861255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.861255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.154553 (E_RNA) where: Base-Base interactions energy: -1657.347 where: short stacking energy: -674.025 Base-Backbone interact. energy: -2.253 local terms energy: -609.554763 where: bonds (distance) C4'-P energy: -95.903 bonds (distance) P-C4' energy: -103.161 flat angles C4'-P-C4' energy: -134.156 flat angles P-C4'-P energy: -89.032 tors. eta vs tors. theta energy: -187.302 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -2202.887791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.887791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.272182 (E_RNA) where: Base-Base interactions energy: -1612.201 where: short stacking energy: -660.739 Base-Backbone interact. energy: 2.473 local terms energy: -596.544807 where: bonds (distance) C4'-P energy: -91.927 bonds (distance) P-C4' energy: -116.515 flat angles C4'-P-C4' energy: -122.036 flat angles P-C4'-P energy: -87.990 tors. eta vs tors. theta energy: -178.077 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -2119.127926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.127926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.883948 (E_RNA) where: Base-Base interactions energy: -1541.447 where: short stacking energy: -620.895 Base-Backbone interact. energy: -2.590 local terms energy: -579.847194 where: bonds (distance) C4'-P energy: -93.016 bonds (distance) P-C4' energy: -103.869 flat angles C4'-P-C4' energy: -121.254 flat angles P-C4'-P energy: -81.957 tors. eta vs tors. theta energy: -179.751 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: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -2005.432485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.432485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.912058 (E_RNA) where: Base-Base interactions energy: -1467.811 where: short stacking energy: -596.066 Base-Backbone interact. energy: 3.305 local terms energy: -550.406339 where: bonds (distance) C4'-P energy: -74.978 bonds (distance) P-C4' energy: -121.915 flat angles C4'-P-C4' energy: -118.364 flat angles P-C4'-P energy: -57.273 tors. eta vs tors. theta energy: -177.876 Dist. restrs. and SS energy: 9.480 (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: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2586.983580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.983580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.945763 (E_RNA) where: Base-Base interactions energy: -1848.256 where: short stacking energy: -765.244 Base-Backbone interact. energy: -0.553 local terms energy: -746.136268 where: bonds (distance) C4'-P energy: -129.660 bonds (distance) P-C4' energy: -131.868 flat angles C4'-P-C4' energy: -144.917 flat angles P-C4'-P energy: -118.420 tors. eta vs tors. theta energy: -221.272 Dist. restrs. and SS energy: 7.962 (S_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: -2530.471419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.471419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.381486 (E_RNA) where: Base-Base interactions energy: -1792.641 where: short stacking energy: -765.509 Base-Backbone interact. energy: -1.648 local terms energy: -739.092819 where: bonds (distance) C4'-P energy: -132.238 bonds (distance) P-C4' energy: -139.240 flat angles C4'-P-C4' energy: -151.997 flat angles P-C4'-P energy: -94.498 tors. eta vs tors. theta energy: -221.120 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2463.429374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.429374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.744235 (E_RNA) where: Base-Base interactions energy: -1787.050 where: short stacking energy: -719.583 Base-Backbone interact. energy: 1.899 local terms energy: -681.593624 where: bonds (distance) C4'-P energy: -104.555 bonds (distance) P-C4' energy: -118.932 flat angles C4'-P-C4' energy: -147.255 flat angles P-C4'-P energy: -98.557 tors. eta vs tors. theta energy: -212.295 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: 4, replica: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2402.834380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.834380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.377167 (E_RNA) where: Base-Base interactions energy: -1706.350 where: short stacking energy: -717.433 Base-Backbone interact. energy: -2.008 local terms energy: -698.019251 where: bonds (distance) C4'-P energy: -100.615 bonds (distance) P-C4' energy: -130.065 flat angles C4'-P-C4' energy: -150.525 flat angles P-C4'-P energy: -95.734 tors. eta vs tors. theta energy: -221.079 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: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2396.289541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.289541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.573222 (E_RNA) where: Base-Base interactions energy: -1732.456 where: short stacking energy: -705.440 Base-Backbone interact. energy: -0.322 local terms energy: -666.795154 where: bonds (distance) C4'-P energy: -111.729 bonds (distance) P-C4' energy: -108.585 flat angles C4'-P-C4' energy: -141.224 flat angles P-C4'-P energy: -98.701 tors. eta vs tors. theta energy: -206.555 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2296.992777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.992777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.045266 (E_RNA) where: Base-Base interactions energy: -1638.691 where: short stacking energy: -673.059 Base-Backbone interact. energy: 0.856 local terms energy: -664.210477 where: bonds (distance) C4'-P energy: -109.648 bonds (distance) P-C4' energy: -132.935 flat angles C4'-P-C4' energy: -151.119 flat angles P-C4'-P energy: -79.424 tors. eta vs tors. theta energy: -191.086 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: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2263.748830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.748830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.319873 (E_RNA) where: Base-Base interactions energy: -1636.302 where: short stacking energy: -669.489 Base-Backbone interact. energy: -4.737 local terms energy: -628.280630 where: bonds (distance) C4'-P energy: -101.237 bonds (distance) P-C4' energy: -114.914 flat angles C4'-P-C4' energy: -133.967 flat angles P-C4'-P energy: -79.344 tors. eta vs tors. theta energy: -198.819 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: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -2180.296450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.296450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.478765 (E_RNA) where: Base-Base interactions energy: -1561.975 where: short stacking energy: -629.043 Base-Backbone interact. energy: 0.363 local terms energy: -622.866850 where: bonds (distance) C4'-P energy: -116.856 bonds (distance) P-C4' energy: -100.925 flat angles C4'-P-C4' energy: -132.229 flat angles P-C4'-P energy: -86.707 tors. eta vs tors. theta energy: -186.150 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -2137.298066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.298066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.098624 (E_RNA) where: Base-Base interactions energy: -1554.501 where: short stacking energy: -616.023 Base-Backbone interact. energy: 1.984 local terms energy: -590.581922 where: bonds (distance) C4'-P energy: -100.173 bonds (distance) P-C4' energy: -99.970 flat angles C4'-P-C4' energy: -128.820 flat angles P-C4'-P energy: -88.128 tors. eta vs tors. theta energy: -173.490 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: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -2004.112549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.112549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.025863 (E_RNA) where: Base-Base interactions energy: -1460.804 where: short stacking energy: -580.103 Base-Backbone interact. energy: 5.052 local terms energy: -554.274094 where: bonds (distance) C4'-P energy: -80.128 bonds (distance) P-C4' energy: -116.769 flat angles C4'-P-C4' energy: -120.743 flat angles P-C4'-P energy: -60.684 tors. eta vs tors. theta energy: -175.950 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2563.215164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.215164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.092186 (E_RNA) where: Base-Base interactions energy: -1840.948 where: short stacking energy: -766.621 Base-Backbone interact. energy: -2.735 local terms energy: -725.409771 where: bonds (distance) C4'-P energy: -119.658 bonds (distance) P-C4' energy: -139.508 flat angles C4'-P-C4' energy: -153.843 flat angles P-C4'-P energy: -94.220 tors. eta vs tors. theta energy: -218.181 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2493.049057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.049057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.580875 (E_RNA) where: Base-Base interactions energy: -1780.067 where: short stacking energy: -746.956 Base-Backbone interact. energy: -1.557 local terms energy: -712.956476 where: bonds (distance) C4'-P energy: -119.503 bonds (distance) P-C4' energy: -133.881 flat angles C4'-P-C4' energy: -152.041 flat angles P-C4'-P energy: -95.152 tors. eta vs tors. theta energy: -212.380 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2497.333004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.333004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.347353 (E_RNA) where: Base-Base interactions energy: -1789.775 where: short stacking energy: -725.694 Base-Backbone interact. energy: 1.323 local terms energy: -711.895751 where: bonds (distance) C4'-P energy: -128.410 bonds (distance) P-C4' energy: -130.656 flat angles C4'-P-C4' energy: -143.315 flat angles P-C4'-P energy: -96.110 tors. eta vs tors. theta energy: -213.406 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2418.068388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.068388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.200151 (E_RNA) where: Base-Base interactions energy: -1746.418 where: short stacking energy: -726.326 Base-Backbone interact. energy: -2.424 local terms energy: -671.358636 where: bonds (distance) C4'-P energy: -99.695 bonds (distance) P-C4' energy: -119.256 flat angles C4'-P-C4' energy: -139.271 flat angles P-C4'-P energy: -107.794 tors. eta vs tors. theta energy: -205.343 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: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2391.413088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.413088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.085334 (E_RNA) where: Base-Base interactions energy: -1730.953 where: short stacking energy: -711.078 Base-Backbone interact. energy: 2.120 local terms energy: -668.252819 where: bonds (distance) C4'-P energy: -107.372 bonds (distance) P-C4' energy: -116.284 flat angles C4'-P-C4' energy: -145.537 flat angles P-C4'-P energy: -95.311 tors. eta vs tors. theta energy: -203.749 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2314.133724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.133724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.292225 (E_RNA) where: Base-Base interactions energy: -1669.791 where: short stacking energy: -681.600 Base-Backbone interact. energy: 2.585 local terms energy: -651.086737 where: bonds (distance) C4'-P energy: -102.681 bonds (distance) P-C4' energy: -119.822 flat angles C4'-P-C4' energy: -141.414 flat angles P-C4'-P energy: -82.199 tors. eta vs tors. theta energy: -204.971 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2249.121233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.121233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.439403 (E_RNA) where: Base-Base interactions energy: -1634.209 where: short stacking energy: -640.480 Base-Backbone interact. energy: -2.177 local terms energy: -615.053049 where: bonds (distance) C4'-P energy: -112.233 bonds (distance) P-C4' energy: -100.562 flat angles C4'-P-C4' energy: -131.272 flat angles P-C4'-P energy: -82.281 tors. eta vs tors. theta energy: -188.705 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -2183.057843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.057843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.125579 (E_RNA) where: Base-Base interactions energy: -1571.534 where: short stacking energy: -642.123 Base-Backbone interact. energy: 2.742 local terms energy: -619.334146 where: bonds (distance) C4'-P energy: -103.686 bonds (distance) P-C4' energy: -99.962 flat angles C4'-P-C4' energy: -137.254 flat angles P-C4'-P energy: -82.438 tors. eta vs tors. theta energy: -195.994 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: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -2100.458778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.458778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.527118 (E_RNA) where: Base-Base interactions energy: -1493.159 where: short stacking energy: -592.824 Base-Backbone interact. energy: -0.402 local terms energy: -610.966144 where: bonds (distance) C4'-P energy: -102.236 bonds (distance) P-C4' energy: -120.494 flat angles C4'-P-C4' energy: -126.312 flat angles P-C4'-P energy: -80.588 tors. eta vs tors. theta energy: -181.335 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: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -2018.821747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.821747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.712413 (E_RNA) where: Base-Base interactions energy: -1487.014 where: short stacking energy: -574.333 Base-Backbone interact. energy: 13.119 local terms energy: -549.817412 where: bonds (distance) C4'-P energy: -80.088 bonds (distance) P-C4' energy: -109.934 flat angles C4'-P-C4' energy: -107.891 flat angles P-C4'-P energy: -82.513 tors. eta vs tors. theta energy: -169.392 Dist. restrs. and SS energy: 4.891 (S_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: 210 Temperature: 0.900000 Total energy: -2573.271236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.271236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.140502 (E_RNA) where: Base-Base interactions energy: -1813.203 where: short stacking energy: -764.645 Base-Backbone interact. energy: -4.351 local terms energy: -762.586423 where: bonds (distance) C4'-P energy: -135.182 bonds (distance) P-C4' energy: -133.954 flat angles C4'-P-C4' energy: -159.370 flat angles P-C4'-P energy: -107.707 tors. eta vs tors. theta energy: -226.374 Dist. restrs. and SS energy: 6.869 (S_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: 210 Temperature: 0.950000 Total energy: -2488.540706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.540706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.531688 (E_RNA) where: Base-Base interactions energy: -1764.793 where: short stacking energy: -734.874 Base-Backbone interact. energy: -2.158 local terms energy: -725.581469 where: bonds (distance) C4'-P energy: -124.511 bonds (distance) P-C4' energy: -141.425 flat angles C4'-P-C4' energy: -143.045 flat angles P-C4'-P energy: -105.039 tors. eta vs tors. theta energy: -211.561 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: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2485.505311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.505311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.290484 (E_RNA) where: Base-Base interactions energy: -1797.523 where: short stacking energy: -746.767 Base-Backbone interact. energy: -3.709 local terms energy: -687.057944 where: bonds (distance) C4'-P energy: -115.987 bonds (distance) P-C4' energy: -111.419 flat angles C4'-P-C4' energy: -142.681 flat angles P-C4'-P energy: -99.012 tors. eta vs tors. theta energy: -217.960 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2444.309846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.309846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.248951 (E_RNA) where: Base-Base interactions energy: -1745.012 where: short stacking energy: -716.050 Base-Backbone interact. energy: -2.716 local terms energy: -699.521047 where: bonds (distance) C4'-P energy: -129.893 bonds (distance) P-C4' energy: -120.679 flat angles C4'-P-C4' energy: -143.621 flat angles P-C4'-P energy: -92.248 tors. eta vs tors. theta energy: -213.079 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2345.581051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.581051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.158898 (E_RNA) where: Base-Base interactions energy: -1666.341 where: short stacking energy: -683.253 Base-Backbone interact. energy: -2.685 local terms energy: -682.132822 where: bonds (distance) C4'-P energy: -124.593 bonds (distance) P-C4' energy: -118.052 flat angles C4'-P-C4' energy: -143.116 flat angles P-C4'-P energy: -93.470 tors. eta vs tors. theta energy: -202.902 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2342.811617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.811617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.600053 (E_RNA) where: Base-Base interactions energy: -1672.551 where: short stacking energy: -678.439 Base-Backbone interact. energy: -3.148 local terms energy: -671.901006 where: bonds (distance) C4'-P energy: -119.013 bonds (distance) P-C4' energy: -122.381 flat angles C4'-P-C4' energy: -144.858 flat angles P-C4'-P energy: -86.025 tors. eta vs tors. theta energy: -199.624 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2234.946065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.946065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.244629 (E_RNA) where: Base-Base interactions energy: -1612.471 where: short stacking energy: -645.421 Base-Backbone interact. energy: -0.437 local terms energy: -628.336275 where: bonds (distance) C4'-P energy: -103.434 bonds (distance) P-C4' energy: -120.598 flat angles C4'-P-C4' energy: -131.584 flat angles P-C4'-P energy: -80.695 tors. eta vs tors. theta energy: -192.025 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: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -2190.079646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.079646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.937557 (E_RNA) where: Base-Base interactions energy: -1626.298 where: short stacking energy: -641.531 Base-Backbone interact. energy: -1.659 local terms energy: -566.980452 where: bonds (distance) C4'-P energy: -85.152 bonds (distance) P-C4' energy: -92.854 flat angles C4'-P-C4' energy: -125.673 flat angles P-C4'-P energy: -80.901 tors. eta vs tors. theta energy: -182.400 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: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -2111.761518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.761518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.224375 (E_RNA) where: Base-Base interactions energy: -1527.336 where: short stacking energy: -617.399 Base-Backbone interact. energy: -4.339 local terms energy: -584.548856 where: bonds (distance) C4'-P energy: -106.526 bonds (distance) P-C4' energy: -95.686 flat angles C4'-P-C4' energy: -130.110 flat angles P-C4'-P energy: -67.627 tors. eta vs tors. theta energy: -184.600 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: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1973.131559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.131559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.186198 (E_RNA) where: Base-Base interactions energy: -1447.246 where: short stacking energy: -568.577 Base-Backbone interact. energy: 1.346 local terms energy: -532.286282 where: bonds (distance) C4'-P energy: -93.014 bonds (distance) P-C4' energy: -86.148 flat angles C4'-P-C4' energy: -118.115 flat angles P-C4'-P energy: -63.953 tors. eta vs tors. theta energy: -171.057 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: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2557.575068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.575068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.035657 (E_RNA) where: Base-Base interactions energy: -1841.644 where: short stacking energy: -760.327 Base-Backbone interact. energy: -0.157 local terms energy: -722.234586 where: bonds (distance) C4'-P energy: -127.079 bonds (distance) P-C4' energy: -129.248 flat angles C4'-P-C4' energy: -154.567 flat angles P-C4'-P energy: -98.189 tors. eta vs tors. theta energy: -213.151 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2528.589339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.589339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.484736 (E_RNA) where: Base-Base interactions energy: -1791.418 where: short stacking energy: -749.650 Base-Backbone interact. energy: -3.051 local terms energy: -736.015723 where: bonds (distance) C4'-P energy: -123.705 bonds (distance) P-C4' energy: -135.744 flat angles C4'-P-C4' energy: -155.758 flat angles P-C4'-P energy: -103.758 tors. eta vs tors. theta energy: -217.051 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2470.857291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.857291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.426505 (E_RNA) where: Base-Base interactions energy: -1745.436 where: short stacking energy: -726.722 Base-Backbone interact. energy: -0.540 local terms energy: -726.451459 where: bonds (distance) C4'-P energy: -122.736 bonds (distance) P-C4' energy: -132.609 flat angles C4'-P-C4' energy: -152.147 flat angles P-C4'-P energy: -107.390 tors. eta vs tors. theta energy: -211.570 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2396.204956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.204956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.779338 (E_RNA) where: Base-Base interactions energy: -1714.618 where: short stacking energy: -715.967 Base-Backbone interact. energy: -5.645 local terms energy: -678.516404 where: bonds (distance) C4'-P energy: -112.422 bonds (distance) P-C4' energy: -120.348 flat angles C4'-P-C4' energy: -136.249 flat angles P-C4'-P energy: -99.996 tors. eta vs tors. theta energy: -209.502 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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2361.265013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.265013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.208046 (E_RNA) where: Base-Base interactions energy: -1707.042 where: short stacking energy: -693.936 Base-Backbone interact. energy: -2.097 local terms energy: -656.068300 where: bonds (distance) C4'-P energy: -102.776 bonds (distance) P-C4' energy: -118.015 flat angles C4'-P-C4' energy: -142.946 flat angles P-C4'-P energy: -88.920 tors. eta vs tors. theta energy: -203.410 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: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2331.743042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.743042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.428783 (E_RNA) where: Base-Base interactions energy: -1703.067 where: short stacking energy: -687.652 Base-Backbone interact. energy: -3.157 local terms energy: -629.204307 where: bonds (distance) C4'-P energy: -109.373 bonds (distance) P-C4' energy: -105.822 flat angles C4'-P-C4' energy: -140.083 flat angles P-C4'-P energy: -76.345 tors. eta vs tors. theta energy: -197.581 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2246.425463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.425463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.000359 (E_RNA) where: Base-Base interactions energy: -1635.416 where: short stacking energy: -647.685 Base-Backbone interact. energy: 2.512 local terms energy: -617.096406 where: bonds (distance) C4'-P energy: -110.876 bonds (distance) P-C4' energy: -107.576 flat angles C4'-P-C4' energy: -125.677 flat angles P-C4'-P energy: -77.288 tors. eta vs tors. theta energy: -195.679 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -2150.036509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.036509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.909355 (E_RNA) where: Base-Base interactions energy: -1549.284 where: short stacking energy: -636.606 Base-Backbone interact. energy: -5.996 local terms energy: -597.628520 where: bonds (distance) C4'-P energy: -91.507 bonds (distance) P-C4' energy: -109.718 flat angles C4'-P-C4' energy: -128.063 flat angles P-C4'-P energy: -82.820 tors. eta vs tors. theta energy: -185.520 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -2107.399474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.399474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.110845 (E_RNA) where: Base-Base interactions energy: -1542.787 where: short stacking energy: -631.932 Base-Backbone interact. energy: -0.985 local terms energy: -566.338461 where: bonds (distance) C4'-P energy: -103.478 bonds (distance) P-C4' energy: -95.890 flat angles C4'-P-C4' energy: -111.829 flat angles P-C4'-P energy: -78.920 tors. eta vs tors. theta energy: -176.220 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -2010.450847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.450847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.866900 (E_RNA) where: Base-Base interactions energy: -1458.789 where: short stacking energy: -585.670 Base-Backbone interact. energy: -1.955 local terms energy: -561.122838 where: bonds (distance) C4'-P energy: -90.589 bonds (distance) P-C4' energy: -85.045 flat angles C4'-P-C4' energy: -118.240 flat angles P-C4'-P energy: -88.134 tors. eta vs tors. theta energy: -179.115 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2567.577943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.577943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.077597 (E_RNA) where: Base-Base interactions energy: -1834.183 where: short stacking energy: -738.179 Base-Backbone interact. energy: -3.089 local terms energy: -731.805390 where: bonds (distance) C4'-P energy: -128.592 bonds (distance) P-C4' energy: -135.279 flat angles C4'-P-C4' energy: -150.503 flat angles P-C4'-P energy: -97.260 tors. eta vs tors. theta energy: -220.171 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2494.902252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.902252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.169108 (E_RNA) where: Base-Base interactions energy: -1808.432 where: short stacking energy: -731.733 Base-Backbone interact. energy: 0.458 local terms energy: -693.194714 where: bonds (distance) C4'-P energy: -119.136 bonds (distance) P-C4' energy: -121.765 flat angles C4'-P-C4' energy: -147.060 flat angles P-C4'-P energy: -88.388 tors. eta vs tors. theta energy: -216.845 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: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2448.813152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.813152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.482294 (E_RNA) where: Base-Base interactions energy: -1759.377 where: short stacking energy: -727.695 Base-Backbone interact. energy: -0.855 local terms energy: -691.250462 where: bonds (distance) C4'-P energy: -111.037 bonds (distance) P-C4' energy: -105.621 flat angles C4'-P-C4' energy: -154.915 flat angles P-C4'-P energy: -105.606 tors. eta vs tors. theta energy: -214.071 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2401.679801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.679801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.590010 (E_RNA) where: Base-Base interactions energy: -1719.807 where: short stacking energy: -712.113 Base-Backbone interact. energy: -4.494 local terms energy: -681.288763 where: bonds (distance) C4'-P energy: -113.744 bonds (distance) P-C4' energy: -128.251 flat angles C4'-P-C4' energy: -138.191 flat angles P-C4'-P energy: -103.394 tors. eta vs tors. theta energy: -197.708 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: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2413.482692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.482692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.293088 (E_RNA) where: Base-Base interactions energy: -1771.785 where: short stacking energy: -725.476 Base-Backbone interact. energy: -1.987 local terms energy: -643.521026 where: bonds (distance) C4'-P energy: -104.584 bonds (distance) P-C4' energy: -113.377 flat angles C4'-P-C4' energy: -136.952 flat angles P-C4'-P energy: -83.398 tors. eta vs tors. theta energy: -205.210 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: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2325.599928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.599928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.364589 (E_RNA) where: Base-Base interactions energy: -1681.232 where: short stacking energy: -688.617 Base-Backbone interact. energy: 0.204 local terms energy: -648.336691 where: bonds (distance) C4'-P energy: -106.163 bonds (distance) P-C4' energy: -109.045 flat angles C4'-P-C4' energy: -145.436 flat angles P-C4'-P energy: -77.862 tors. eta vs tors. theta energy: -209.830 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: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2234.500898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.500898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.941365 (E_RNA) where: Base-Base interactions energy: -1626.917 where: short stacking energy: -667.687 Base-Backbone interact. energy: -1.973 local terms energy: -610.050938 where: bonds (distance) C4'-P energy: -98.415 bonds (distance) P-C4' energy: -104.309 flat angles C4'-P-C4' energy: -133.879 flat angles P-C4'-P energy: -86.096 tors. eta vs tors. theta energy: -187.352 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -2195.099832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.099832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.907825 (E_RNA) where: Base-Base interactions energy: -1601.632 where: short stacking energy: -664.670 Base-Backbone interact. energy: 1.423 local terms energy: -597.697912 where: bonds (distance) C4'-P energy: -92.091 bonds (distance) P-C4' energy: -103.914 flat angles C4'-P-C4' energy: -127.737 flat angles P-C4'-P energy: -73.972 tors. eta vs tors. theta energy: -199.983 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -2152.769960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.769960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.867138 (E_RNA) where: Base-Base interactions energy: -1553.649 where: short stacking energy: -630.373 Base-Backbone interact. energy: -1.182 local terms energy: -601.036213 where: bonds (distance) C4'-P energy: -101.734 bonds (distance) P-C4' energy: -85.869 flat angles C4'-P-C4' energy: -138.016 flat angles P-C4'-P energy: -85.462 tors. eta vs tors. theta energy: -189.956 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -2056.840144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.840144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.424537 (E_RNA) where: Base-Base interactions energy: -1502.826 where: short stacking energy: -631.390 Base-Backbone interact. energy: 2.406 local terms energy: -562.004513 where: bonds (distance) C4'-P energy: -88.186 bonds (distance) P-C4' energy: -109.853 flat angles C4'-P-C4' energy: -123.547 flat angles P-C4'-P energy: -65.021 tors. eta vs tors. theta energy: -175.398 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2555.989523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.989523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.640657 (E_RNA) where: Base-Base interactions energy: -1841.352 where: short stacking energy: -730.476 Base-Backbone interact. energy: -4.895 local terms energy: -714.393721 where: bonds (distance) C4'-P energy: -133.666 bonds (distance) P-C4' energy: -127.978 flat angles C4'-P-C4' energy: -142.532 flat angles P-C4'-P energy: -103.630 tors. eta vs tors. theta energy: -206.589 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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2490.201746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.201746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.897428 (E_RNA) where: Base-Base interactions energy: -1759.205 where: short stacking energy: -729.374 Base-Backbone interact. energy: -2.094 local terms energy: -732.598253 where: bonds (distance) C4'-P energy: -115.780 bonds (distance) P-C4' energy: -145.563 flat angles C4'-P-C4' energy: -149.398 flat angles P-C4'-P energy: -108.526 tors. eta vs tors. theta energy: -213.331 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: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2468.172497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.172497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.094530 (E_RNA) where: Base-Base interactions energy: -1793.100 where: short stacking energy: -737.769 Base-Backbone interact. energy: -0.765 local terms energy: -682.229842 where: bonds (distance) C4'-P energy: -108.695 bonds (distance) P-C4' energy: -115.333 flat angles C4'-P-C4' energy: -147.956 flat angles P-C4'-P energy: -92.467 tors. eta vs tors. theta energy: -217.779 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: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2454.304990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.304990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.550156 (E_RNA) where: Base-Base interactions energy: -1791.374 where: short stacking energy: -713.183 Base-Backbone interact. energy: -1.707 local terms energy: -662.469157 where: bonds (distance) C4'-P energy: -117.265 bonds (distance) P-C4' energy: -119.237 flat angles C4'-P-C4' energy: -138.884 flat angles P-C4'-P energy: -73.698 tors. eta vs tors. theta energy: -213.385 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2363.466970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.466970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.367263 (E_RNA) where: Base-Base interactions energy: -1707.737 where: short stacking energy: -706.614 Base-Backbone interact. energy: 0.305 local terms energy: -659.934826 where: bonds (distance) C4'-P energy: -105.924 bonds (distance) P-C4' energy: -115.207 flat angles C4'-P-C4' energy: -127.879 flat angles P-C4'-P energy: -106.278 tors. eta vs tors. theta energy: -204.646 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2300.529954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.529954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.652839 (E_RNA) where: Base-Base interactions energy: -1636.606 where: short stacking energy: -671.545 Base-Backbone interact. energy: -2.916 local terms energy: -666.131452 where: bonds (distance) C4'-P energy: -119.378 bonds (distance) P-C4' energy: -109.017 flat angles C4'-P-C4' energy: -147.241 flat angles P-C4'-P energy: -90.177 tors. eta vs tors. theta energy: -200.318 Dist. restrs. and SS energy: 5.123 (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: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2233.475838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.475838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.215823 (E_RNA) where: Base-Base interactions energy: -1622.335 where: short stacking energy: -664.290 Base-Backbone interact. energy: 0.547 local terms energy: -618.428076 where: bonds (distance) C4'-P energy: -108.394 bonds (distance) P-C4' energy: -95.915 flat angles C4'-P-C4' energy: -140.074 flat angles P-C4'-P energy: -84.299 tors. eta vs tors. theta energy: -189.747 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -2193.107290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.107290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.514634 (E_RNA) where: Base-Base interactions energy: -1586.997 where: short stacking energy: -643.372 Base-Backbone interact. energy: -0.115 local terms energy: -608.402178 where: bonds (distance) C4'-P energy: -83.837 bonds (distance) P-C4' energy: -115.463 flat angles C4'-P-C4' energy: -133.092 flat angles P-C4'-P energy: -96.335 tors. eta vs tors. theta energy: -179.676 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: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -2157.441715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.441715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.995753 (E_RNA) where: Base-Base interactions energy: -1579.073 where: short stacking energy: -632.287 Base-Backbone interact. energy: -2.921 local terms energy: -578.001318 where: bonds (distance) C4'-P energy: -101.547 bonds (distance) P-C4' energy: -97.468 flat angles C4'-P-C4' energy: -133.619 flat angles P-C4'-P energy: -57.673 tors. eta vs tors. theta energy: -187.695 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: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1989.490912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.490912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.583331 (E_RNA) where: Base-Base interactions energy: -1450.054 where: short stacking energy: -587.043 Base-Backbone interact. energy: -0.989 local terms energy: -546.541000 where: bonds (distance) C4'-P energy: -98.948 bonds (distance) P-C4' energy: -92.806 flat angles C4'-P-C4' energy: -122.419 flat angles P-C4'-P energy: -62.886 tors. eta vs tors. theta energy: -169.483 Dist. restrs. and SS energy: 8.092 (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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2546.737702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.737702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.493937 (E_RNA) where: Base-Base interactions energy: -1833.600 where: short stacking energy: -749.709 Base-Backbone interact. energy: 3.010 local terms energy: -719.904083 where: bonds (distance) C4'-P energy: -123.128 bonds (distance) P-C4' energy: -134.096 flat angles C4'-P-C4' energy: -153.798 flat angles P-C4'-P energy: -101.003 tors. eta vs tors. theta energy: -207.880 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: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2512.079116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.079116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.112275 (E_RNA) where: Base-Base interactions energy: -1779.247 where: short stacking energy: -743.172 Base-Backbone interact. energy: -2.220 local terms energy: -731.645928 where: bonds (distance) C4'-P energy: -120.417 bonds (distance) P-C4' energy: -128.585 flat angles C4'-P-C4' energy: -155.998 flat angles P-C4'-P energy: -105.556 tors. eta vs tors. theta energy: -221.091 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2484.684944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.684944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.693351 (E_RNA) where: Base-Base interactions energy: -1773.440 where: short stacking energy: -755.437 Base-Backbone interact. energy: -2.722 local terms energy: -710.530714 where: bonds (distance) C4'-P energy: -136.850 bonds (distance) P-C4' energy: -123.729 flat angles C4'-P-C4' energy: -146.325 flat angles P-C4'-P energy: -86.926 tors. eta vs tors. theta energy: -216.701 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2438.677432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.677432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.494924 (E_RNA) where: Base-Base interactions energy: -1761.173 where: short stacking energy: -727.607 Base-Backbone interact. energy: -0.806 local terms energy: -683.515777 where: bonds (distance) C4'-P energy: -109.965 bonds (distance) P-C4' energy: -105.431 flat angles C4'-P-C4' energy: -158.451 flat angles P-C4'-P energy: -89.577 tors. eta vs tors. theta energy: -220.091 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2351.682534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.682534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.174436 (E_RNA) where: Base-Base interactions energy: -1680.307 where: short stacking energy: -685.832 Base-Backbone interact. energy: 1.624 local terms energy: -676.491279 where: bonds (distance) C4'-P energy: -115.042 bonds (distance) P-C4' energy: -114.576 flat angles C4'-P-C4' energy: -144.814 flat angles P-C4'-P energy: -99.232 tors. eta vs tors. theta energy: -202.827 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2295.360874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.360874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.776840 (E_RNA) where: Base-Base interactions energy: -1658.093 where: short stacking energy: -690.676 Base-Backbone interact. energy: -2.968 local terms energy: -637.716399 where: bonds (distance) C4'-P energy: -109.422 bonds (distance) P-C4' energy: -104.367 flat angles C4'-P-C4' energy: -138.772 flat angles P-C4'-P energy: -85.569 tors. eta vs tors. theta energy: -199.586 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: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2247.163289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.163289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.419212 (E_RNA) where: Base-Base interactions energy: -1607.150 where: short stacking energy: -658.045 Base-Backbone interact. energy: -1.745 local terms energy: -641.524687 where: bonds (distance) C4'-P energy: -104.112 bonds (distance) P-C4' energy: -121.593 flat angles C4'-P-C4' energy: -132.001 flat angles P-C4'-P energy: -90.005 tors. eta vs tors. theta energy: -193.813 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -2195.353782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.353782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.877370 (E_RNA) where: Base-Base interactions energy: -1596.343 where: short stacking energy: -669.953 Base-Backbone interact. energy: -3.159 local terms energy: -601.375968 where: bonds (distance) C4'-P energy: -106.583 bonds (distance) P-C4' energy: -88.913 flat angles C4'-P-C4' energy: -136.904 flat angles P-C4'-P energy: -73.543 tors. eta vs tors. theta energy: -195.433 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -2163.466838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.466838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.181046 (E_RNA) where: Base-Base interactions energy: -1592.802 where: short stacking energy: -663.599 Base-Backbone interact. energy: 4.364 local terms energy: -578.742797 where: bonds (distance) C4'-P energy: -88.180 bonds (distance) P-C4' energy: -100.475 flat angles C4'-P-C4' energy: -136.004 flat angles P-C4'-P energy: -68.963 tors. eta vs tors. theta energy: -185.121 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: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -2008.715536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.715536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.562760 (E_RNA) where: Base-Base interactions energy: -1455.510 where: short stacking energy: -570.980 Base-Backbone interact. energy: -0.998 local terms energy: -559.054069 where: bonds (distance) C4'-P energy: -90.450 bonds (distance) P-C4' energy: -119.321 flat angles C4'-P-C4' energy: -101.667 flat angles P-C4'-P energy: -87.103 tors. eta vs tors. theta energy: -160.513 Dist. restrs. and SS energy: 6.847 (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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2573.548604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.548604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.723513 (E_RNA) where: Base-Base interactions energy: -1833.474 where: short stacking energy: -755.439 Base-Backbone interact. energy: -2.431 local terms energy: -740.819021 where: bonds (distance) C4'-P energy: -119.470 bonds (distance) P-C4' energy: -143.454 flat angles C4'-P-C4' energy: -154.523 flat angles P-C4'-P energy: -101.631 tors. eta vs tors. theta energy: -221.741 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2534.865471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.865471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.422131 (E_RNA) where: Base-Base interactions energy: -1806.014 where: short stacking energy: -756.604 Base-Backbone interact. energy: -4.267 local terms energy: -726.140466 where: bonds (distance) C4'-P energy: -130.765 bonds (distance) P-C4' energy: -126.763 flat angles C4'-P-C4' energy: -150.539 flat angles P-C4'-P energy: -96.187 tors. eta vs tors. theta energy: -221.886 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2455.889680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.889680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.890621 (E_RNA) where: Base-Base interactions energy: -1739.851 where: short stacking energy: -709.250 Base-Backbone interact. energy: -0.843 local terms energy: -717.195896 where: bonds (distance) C4'-P energy: -133.098 bonds (distance) P-C4' energy: -126.416 flat angles C4'-P-C4' energy: -150.940 flat angles P-C4'-P energy: -104.699 tors. eta vs tors. theta energy: -202.044 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2411.948169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.948169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.068763 (E_RNA) where: Base-Base interactions energy: -1740.995 where: short stacking energy: -733.542 Base-Backbone interact. energy: 2.902 local terms energy: -682.976180 where: bonds (distance) C4'-P energy: -104.422 bonds (distance) P-C4' energy: -119.649 flat angles C4'-P-C4' energy: -149.066 flat angles P-C4'-P energy: -97.915 tors. eta vs tors. theta energy: -211.924 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2342.905342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.905342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.963972 (E_RNA) where: Base-Base interactions energy: -1652.800 where: short stacking energy: -692.252 Base-Backbone interact. energy: -2.662 local terms energy: -693.502319 where: bonds (distance) C4'-P energy: -113.369 bonds (distance) P-C4' energy: -121.437 flat angles C4'-P-C4' energy: -151.758 flat angles P-C4'-P energy: -100.360 tors. eta vs tors. theta energy: -206.579 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: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2282.290839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.290839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.347596 (E_RNA) where: Base-Base interactions energy: -1631.110 where: short stacking energy: -662.639 Base-Backbone interact. energy: 0.896 local terms energy: -656.133869 where: bonds (distance) C4'-P energy: -123.367 bonds (distance) P-C4' energy: -109.336 flat angles C4'-P-C4' energy: -137.356 flat angles P-C4'-P energy: -85.781 tors. eta vs tors. theta energy: -200.293 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: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2281.992147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.992147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.835726 (E_RNA) where: Base-Base interactions energy: -1622.151 where: short stacking energy: -675.309 Base-Backbone interact. energy: 1.358 local terms energy: -664.042645 where: bonds (distance) C4'-P energy: -115.249 bonds (distance) P-C4' energy: -114.355 flat angles C4'-P-C4' energy: -138.855 flat angles P-C4'-P energy: -105.496 tors. eta vs tors. theta energy: -190.089 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: 215 Temperature: 1.250000 Total energy: -2172.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.630446 (E_RNA) where: Base-Base interactions energy: -1569.875 where: short stacking energy: -643.897 Base-Backbone interact. energy: -3.812 local terms energy: -602.943834 where: bonds (distance) C4'-P energy: -98.696 bonds (distance) P-C4' energy: -110.294 flat angles C4'-P-C4' energy: -139.824 flat angles P-C4'-P energy: -76.321 tors. eta vs tors. theta energy: -177.808 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -2156.892273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.892273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.165191 (E_RNA) where: Base-Base interactions energy: -1569.869 where: short stacking energy: -636.407 Base-Backbone interact. energy: -4.009 local terms energy: -587.286934 where: bonds (distance) C4'-P energy: -95.114 bonds (distance) P-C4' energy: -99.264 flat angles C4'-P-C4' energy: -131.033 flat angles P-C4'-P energy: -77.793 tors. eta vs tors. theta energy: -184.083 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1995.984799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.984799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.007161 (E_RNA) where: Base-Base interactions energy: -1423.972 where: short stacking energy: -563.650 Base-Backbone interact. energy: -1.436 local terms energy: -578.598664 where: bonds (distance) C4'-P energy: -103.807 bonds (distance) P-C4' energy: -112.528 flat angles C4'-P-C4' energy: -121.162 flat angles P-C4'-P energy: -79.994 tors. eta vs tors. theta energy: -161.109 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2554.691858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.691858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.886286 (E_RNA) where: Base-Base interactions energy: -1809.439 where: short stacking energy: -709.444 Base-Backbone interact. energy: -1.145 local terms energy: -746.302306 where: bonds (distance) C4'-P energy: -138.868 bonds (distance) P-C4' energy: -140.190 flat angles C4'-P-C4' energy: -156.069 flat angles P-C4'-P energy: -91.826 tors. eta vs tors. theta energy: -219.349 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2543.896356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.896356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.529781 (E_RNA) where: Base-Base interactions energy: -1813.171 where: short stacking energy: -749.489 Base-Backbone interact. energy: -2.673 local terms energy: -729.685309 where: bonds (distance) C4'-P energy: -128.372 bonds (distance) P-C4' energy: -120.458 flat angles C4'-P-C4' energy: -157.593 flat angles P-C4'-P energy: -109.716 tors. eta vs tors. theta energy: -213.546 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2443.937747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.937747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.514925 (E_RNA) where: Base-Base interactions energy: -1750.900 where: short stacking energy: -742.266 Base-Backbone interact. energy: -1.485 local terms energy: -697.130684 where: bonds (distance) C4'-P energy: -123.661 bonds (distance) P-C4' energy: -114.079 flat angles C4'-P-C4' energy: -156.282 flat angles P-C4'-P energy: -93.994 tors. eta vs tors. theta energy: -209.115 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2402.687038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.687038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.551832 (E_RNA) where: Base-Base interactions energy: -1716.114 where: short stacking energy: -710.251 Base-Backbone interact. energy: -0.737 local terms energy: -687.700786 where: bonds (distance) C4'-P energy: -133.474 bonds (distance) P-C4' energy: -108.828 flat angles C4'-P-C4' energy: -141.678 flat angles P-C4'-P energy: -101.877 tors. eta vs tors. theta energy: -201.844 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2388.280179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.280179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.160405 (E_RNA) where: Base-Base interactions energy: -1707.378 where: short stacking energy: -704.832 Base-Backbone interact. energy: -1.663 local terms energy: -682.119773 where: bonds (distance) C4'-P energy: -108.839 bonds (distance) P-C4' energy: -123.231 flat angles C4'-P-C4' energy: -139.570 flat angles P-C4'-P energy: -98.086 tors. eta vs tors. theta energy: -212.394 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2299.030494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.030494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.650095 (E_RNA) where: Base-Base interactions energy: -1669.376 where: short stacking energy: -667.873 Base-Backbone interact. energy: -0.057 local terms energy: -633.217555 where: bonds (distance) C4'-P energy: -117.050 bonds (distance) P-C4' energy: -104.325 flat angles C4'-P-C4' energy: -134.005 flat angles P-C4'-P energy: -83.978 tors. eta vs tors. theta energy: -193.860 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: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2235.268255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.268255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.134659 (E_RNA) where: Base-Base interactions energy: -1618.736 where: short stacking energy: -645.235 Base-Backbone interact. energy: -1.284 local terms energy: -621.114450 where: bonds (distance) C4'-P energy: -105.114 bonds (distance) P-C4' energy: -108.248 flat angles C4'-P-C4' energy: -139.842 flat angles P-C4'-P energy: -88.419 tors. eta vs tors. theta energy: -179.492 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: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -2201.686151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.686151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.059961 (E_RNA) where: Base-Base interactions energy: -1595.319 where: short stacking energy: -647.565 Base-Backbone interact. energy: 2.285 local terms energy: -612.026312 where: bonds (distance) C4'-P energy: -95.446 bonds (distance) P-C4' energy: -113.291 flat angles C4'-P-C4' energy: -122.727 flat angles P-C4'-P energy: -82.752 tors. eta vs tors. theta energy: -197.810 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: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -2132.049769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.049769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.883245 (E_RNA) where: Base-Base interactions energy: -1540.626 where: short stacking energy: -638.573 Base-Backbone interact. energy: -4.010 local terms energy: -595.247591 where: bonds (distance) C4'-P energy: -111.265 bonds (distance) P-C4' energy: -87.039 flat angles C4'-P-C4' energy: -125.345 flat angles P-C4'-P energy: -80.827 tors. eta vs tors. theta energy: -190.771 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -2028.760364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.760364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.469639 (E_RNA) where: Base-Base interactions energy: -1492.845 where: short stacking energy: -611.765 Base-Backbone interact. energy: 1.439 local terms energy: -540.064364 where: bonds (distance) C4'-P energy: -92.957 bonds (distance) P-C4' energy: -98.488 flat angles C4'-P-C4' energy: -116.951 flat angles P-C4'-P energy: -52.794 tors. eta vs tors. theta energy: -178.875 Dist. restrs. and SS energy: 2.709 (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: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2563.808206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.808206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.223815 (E_RNA) where: Base-Base interactions energy: -1835.012 where: short stacking energy: -754.987 Base-Backbone interact. energy: -5.534 local terms energy: -724.678168 where: bonds (distance) C4'-P energy: -137.920 bonds (distance) P-C4' energy: -116.070 flat angles C4'-P-C4' energy: -151.523 flat angles P-C4'-P energy: -105.858 tors. eta vs tors. theta energy: -213.308 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2528.021385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.021385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.007616 (E_RNA) where: Base-Base interactions energy: -1824.070 where: short stacking energy: -755.738 Base-Backbone interact. energy: -1.732 local terms energy: -704.205299 where: bonds (distance) C4'-P energy: -114.117 bonds (distance) P-C4' energy: -118.200 flat angles C4'-P-C4' energy: -158.060 flat angles P-C4'-P energy: -104.805 tors. eta vs tors. theta energy: -209.024 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2469.265511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.265511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.946646 (E_RNA) where: Base-Base interactions energy: -1769.050 where: short stacking energy: -738.037 Base-Backbone interact. energy: -3.190 local terms energy: -703.705969 where: bonds (distance) C4'-P energy: -123.384 bonds (distance) P-C4' energy: -118.605 flat angles C4'-P-C4' energy: -150.098 flat angles P-C4'-P energy: -92.295 tors. eta vs tors. theta energy: -219.324 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2418.942509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.942509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.809585 (E_RNA) where: Base-Base interactions energy: -1714.199 where: short stacking energy: -711.425 Base-Backbone interact. energy: -3.808 local terms energy: -704.801894 where: bonds (distance) C4'-P energy: -130.753 bonds (distance) P-C4' energy: -116.454 flat angles C4'-P-C4' energy: -150.323 flat angles P-C4'-P energy: -99.234 tors. eta vs tors. theta energy: -208.037 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: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2345.376594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.376594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.976512 (E_RNA) where: Base-Base interactions energy: -1667.736 where: short stacking energy: -693.178 Base-Backbone interact. energy: -3.587 local terms energy: -677.653904 where: bonds (distance) C4'-P energy: -107.381 bonds (distance) P-C4' energy: -130.039 flat angles C4'-P-C4' energy: -140.764 flat angles P-C4'-P energy: -89.491 tors. eta vs tors. theta energy: -209.979 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: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2294.088033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.088033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.768395 (E_RNA) where: Base-Base interactions energy: -1646.284 where: short stacking energy: -684.050 Base-Backbone interact. energy: -1.631 local terms energy: -650.852830 where: bonds (distance) C4'-P energy: -132.251 bonds (distance) P-C4' energy: -104.926 flat angles C4'-P-C4' energy: -132.950 flat angles P-C4'-P energy: -86.870 tors. eta vs tors. theta energy: -193.856 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -2276.039056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.039056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.411721 (E_RNA) where: Base-Base interactions energy: -1633.190 where: short stacking energy: -662.142 Base-Backbone interact. energy: -2.019 local terms energy: -644.202942 where: bonds (distance) C4'-P energy: -103.869 bonds (distance) P-C4' energy: -107.533 flat angles C4'-P-C4' energy: -147.421 flat angles P-C4'-P energy: -89.423 tors. eta vs tors. theta energy: -195.956 Dist. restrs. and SS energy: 3.373 (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: 217 Temperature: 1.250000 Total energy: -2178.782947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.782947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.228550 (E_RNA) where: Base-Base interactions energy: -1570.858 where: short stacking energy: -657.928 Base-Backbone interact. energy: -3.327 local terms energy: -608.043909 where: bonds (distance) C4'-P energy: -113.867 bonds (distance) P-C4' energy: -103.279 flat angles C4'-P-C4' energy: -122.126 flat angles P-C4'-P energy: -77.153 tors. eta vs tors. theta energy: -191.618 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -2104.522701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.522701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.275674 (E_RNA) where: Base-Base interactions energy: -1498.755 where: short stacking energy: -602.362 Base-Backbone interact. energy: 2.087 local terms energy: -611.607526 where: bonds (distance) C4'-P energy: -104.205 bonds (distance) P-C4' energy: -107.593 flat angles C4'-P-C4' energy: -135.719 flat angles P-C4'-P energy: -73.944 tors. eta vs tors. theta energy: -190.146 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: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -2017.163920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.163920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.550933 (E_RNA) where: Base-Base interactions energy: -1452.000 where: short stacking energy: -579.631 Base-Backbone interact. energy: -1.822 local terms energy: -567.729215 where: bonds (distance) C4'-P energy: -76.473 bonds (distance) P-C4' energy: -117.765 flat angles C4'-P-C4' energy: -132.176 flat angles P-C4'-P energy: -84.126 tors. eta vs tors. theta energy: -157.189 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2560.837694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.837694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.013128 (E_RNA) where: Base-Base interactions energy: -1861.502 where: short stacking energy: -752.485 Base-Backbone interact. energy: -2.703 local terms energy: -700.808129 where: bonds (distance) C4'-P energy: -112.843 bonds (distance) P-C4' energy: -120.066 flat angles C4'-P-C4' energy: -155.996 flat angles P-C4'-P energy: -96.618 tors. eta vs tors. theta energy: -215.285 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: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2544.299467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.299467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.056189 (E_RNA) where: Base-Base interactions energy: -1812.923 where: short stacking energy: -739.376 Base-Backbone interact. energy: -3.170 local terms energy: -729.962592 where: bonds (distance) C4'-P energy: -124.555 bonds (distance) P-C4' energy: -138.693 flat angles C4'-P-C4' energy: -155.202 flat angles P-C4'-P energy: -95.117 tors. eta vs tors. theta energy: -216.395 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2467.613294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.613294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.033260 (E_RNA) where: Base-Base interactions energy: -1755.471 where: short stacking energy: -731.302 Base-Backbone interact. energy: -2.222 local terms energy: -717.339462 where: bonds (distance) C4'-P energy: -123.453 bonds (distance) P-C4' energy: -135.265 flat angles C4'-P-C4' energy: -145.864 flat angles P-C4'-P energy: -95.874 tors. eta vs tors. theta energy: -216.884 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2432.120457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.120457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.762823 (E_RNA) where: Base-Base interactions energy: -1730.445 where: short stacking energy: -717.782 Base-Backbone interact. energy: -1.411 local terms energy: -702.906800 where: bonds (distance) C4'-P energy: -122.032 bonds (distance) P-C4' energy: -122.470 flat angles C4'-P-C4' energy: -148.521 flat angles P-C4'-P energy: -97.315 tors. eta vs tors. theta energy: -212.569 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2345.895966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.895966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.895917 (E_RNA) where: Base-Base interactions energy: -1695.632 where: short stacking energy: -709.984 Base-Backbone interact. energy: 2.875 local terms energy: -655.139582 where: bonds (distance) C4'-P energy: -97.250 bonds (distance) P-C4' energy: -127.394 flat angles C4'-P-C4' energy: -129.480 flat angles P-C4'-P energy: -102.186 tors. eta vs tors. theta energy: -198.829 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2293.132191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.132191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.390210 (E_RNA) where: Base-Base interactions energy: -1625.896 where: short stacking energy: -682.158 Base-Backbone interact. energy: -1.109 local terms energy: -670.385499 where: bonds (distance) C4'-P energy: -108.268 bonds (distance) P-C4' energy: -118.401 flat angles C4'-P-C4' energy: -142.169 flat angles P-C4'-P energy: -97.360 tors. eta vs tors. theta energy: -204.187 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2268.545856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.545856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.995326 (E_RNA) where: Base-Base interactions energy: -1626.178 where: short stacking energy: -678.258 Base-Backbone interact. energy: -0.566 local terms energy: -645.251572 where: bonds (distance) C4'-P energy: -115.844 bonds (distance) P-C4' energy: -107.500 flat angles C4'-P-C4' energy: -133.795 flat angles P-C4'-P energy: -81.637 tors. eta vs tors. theta energy: -206.475 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: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -2192.600541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.600541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.783161 (E_RNA) where: Base-Base interactions energy: -1608.555 where: short stacking energy: -634.283 Base-Backbone interact. energy: -0.654 local terms energy: -593.574388 where: bonds (distance) C4'-P energy: -100.357 bonds (distance) P-C4' energy: -102.835 flat angles C4'-P-C4' energy: -121.201 flat angles P-C4'-P energy: -84.919 tors. eta vs tors. theta energy: -184.262 Dist. restrs. and SS energy: 10.183 (S_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: 218 Temperature: 1.300000 Total energy: -2151.467977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.467977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.461575 (E_RNA) where: Base-Base interactions energy: -1567.478 where: short stacking energy: -624.194 Base-Backbone interact. energy: -0.384 local terms energy: -587.599631 where: bonds (distance) C4'-P energy: -93.088 bonds (distance) P-C4' energy: -97.277 flat angles C4'-P-C4' energy: -129.191 flat angles P-C4'-P energy: -85.798 tors. eta vs tors. theta energy: -182.245 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: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -2074.067745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.067745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.729963 (E_RNA) where: Base-Base interactions energy: -1488.761 where: short stacking energy: -604.360 Base-Backbone interact. energy: -2.613 local terms energy: -588.355666 where: bonds (distance) C4'-P energy: -95.001 bonds (distance) P-C4' energy: -109.836 flat angles C4'-P-C4' energy: -121.850 flat angles P-C4'-P energy: -82.697 tors. eta vs tors. theta energy: -178.972 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2557.234135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.234135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.946063 (E_RNA) where: Base-Base interactions energy: -1830.807 where: short stacking energy: -740.175 Base-Backbone interact. energy: -3.169 local terms energy: -725.970060 where: bonds (distance) C4'-P energy: -138.068 bonds (distance) P-C4' energy: -129.641 flat angles C4'-P-C4' energy: -145.719 flat angles P-C4'-P energy: -97.167 tors. eta vs tors. theta energy: -215.375 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: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2566.354499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.354499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.141898 (E_RNA) where: Base-Base interactions energy: -1837.944 where: short stacking energy: -751.573 Base-Backbone interact. energy: -1.657 local terms energy: -729.540972 where: bonds (distance) C4'-P energy: -115.724 bonds (distance) P-C4' energy: -132.396 flat angles C4'-P-C4' energy: -153.979 flat angles P-C4'-P energy: -107.670 tors. eta vs tors. theta energy: -219.772 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: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2451.163384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.163384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.544186 (E_RNA) where: Base-Base interactions energy: -1750.648 where: short stacking energy: -694.926 Base-Backbone interact. energy: 1.176 local terms energy: -709.073149 where: bonds (distance) C4'-P energy: -130.737 bonds (distance) P-C4' energy: -122.419 flat angles C4'-P-C4' energy: -148.286 flat angles P-C4'-P energy: -92.750 tors. eta vs tors. theta energy: -214.881 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2383.552203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.552203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.358532 (E_RNA) where: Base-Base interactions energy: -1705.964 where: short stacking energy: -719.631 Base-Backbone interact. energy: -1.501 local terms energy: -678.894462 where: bonds (distance) C4'-P energy: -113.669 bonds (distance) P-C4' energy: -109.826 flat angles C4'-P-C4' energy: -159.733 flat angles P-C4'-P energy: -94.806 tors. eta vs tors. theta energy: -200.860 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2367.820499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.820499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.592311 (E_RNA) where: Base-Base interactions energy: -1701.392 where: short stacking energy: -698.485 Base-Backbone interact. energy: -0.166 local terms energy: -669.034073 where: bonds (distance) C4'-P energy: -111.998 bonds (distance) P-C4' energy: -112.566 flat angles C4'-P-C4' energy: -146.061 flat angles P-C4'-P energy: -88.259 tors. eta vs tors. theta energy: -210.150 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: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2329.913406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.913406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.842597 (E_RNA) where: Base-Base interactions energy: -1683.984 where: short stacking energy: -678.780 Base-Backbone interact. energy: 1.012 local terms energy: -655.870479 where: bonds (distance) C4'-P energy: -95.820 bonds (distance) P-C4' energy: -131.069 flat angles C4'-P-C4' energy: -139.167 flat angles P-C4'-P energy: -84.972 tors. eta vs tors. theta energy: -204.843 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -2243.875547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.875547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.715425 (E_RNA) where: Base-Base interactions energy: -1629.037 where: short stacking energy: -665.066 Base-Backbone interact. energy: 0.045 local terms energy: -618.723857 where: bonds (distance) C4'-P energy: -99.930 bonds (distance) P-C4' energy: -96.934 flat angles C4'-P-C4' energy: -127.842 flat angles P-C4'-P energy: -99.502 tors. eta vs tors. theta energy: -194.515 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -2194.830313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.830313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.054783 (E_RNA) where: Base-Base interactions energy: -1600.817 where: short stacking energy: -653.123 Base-Backbone interact. energy: -0.904 local terms energy: -600.334228 where: bonds (distance) C4'-P energy: -94.250 bonds (distance) P-C4' energy: -111.136 flat angles C4'-P-C4' energy: -125.722 flat angles P-C4'-P energy: -72.461 tors. eta vs tors. theta energy: -196.766 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -2139.236513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.236513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.485092 (E_RNA) where: Base-Base interactions energy: -1543.345 where: short stacking energy: -635.411 Base-Backbone interact. energy: -3.657 local terms energy: -597.483305 where: bonds (distance) C4'-P energy: -100.201 bonds (distance) P-C4' energy: -107.752 flat angles C4'-P-C4' energy: -132.463 flat angles P-C4'-P energy: -77.666 tors. eta vs tors. theta energy: -179.401 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -2059.442628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.442628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.246303 (E_RNA) where: Base-Base interactions energy: -1541.751 where: short stacking energy: -622.629 Base-Backbone interact. energy: -2.368 local terms energy: -523.127537 where: bonds (distance) C4'-P energy: -93.454 bonds (distance) P-C4' energy: -79.099 flat angles C4'-P-C4' energy: -112.481 flat angles P-C4'-P energy: -65.163 tors. eta vs tors. theta energy: -172.930 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2552.260973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.260973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.156447 (E_RNA) where: Base-Base interactions energy: -1818.081 where: short stacking energy: -742.844 Base-Backbone interact. energy: -2.407 local terms energy: -735.668804 where: bonds (distance) C4'-P energy: -120.250 bonds (distance) P-C4' energy: -136.844 flat angles C4'-P-C4' energy: -165.549 flat angles P-C4'-P energy: -99.643 tors. eta vs tors. theta energy: -213.384 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: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2542.797467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.797467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.329009 (E_RNA) where: Base-Base interactions energy: -1805.263 where: short stacking energy: -755.891 Base-Backbone interact. energy: -3.222 local terms energy: -739.844224 where: bonds (distance) C4'-P energy: -127.487 bonds (distance) P-C4' energy: -134.352 flat angles C4'-P-C4' energy: -154.260 flat angles P-C4'-P energy: -107.166 tors. eta vs tors. theta energy: -216.580 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2434.332927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.332927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.897779 (E_RNA) where: Base-Base interactions energy: -1748.749 where: short stacking energy: -721.066 Base-Backbone interact. energy: -3.942 local terms energy: -688.206333 where: bonds (distance) C4'-P energy: -116.248 bonds (distance) P-C4' energy: -125.461 flat angles C4'-P-C4' energy: -135.522 flat angles P-C4'-P energy: -99.246 tors. eta vs tors. theta energy: -211.730 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2388.751947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.751947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.187883 (E_RNA) where: Base-Base interactions energy: -1679.285 where: short stacking energy: -676.842 Base-Backbone interact. energy: -2.551 local terms energy: -713.352444 where: bonds (distance) C4'-P energy: -126.112 bonds (distance) P-C4' energy: -127.030 flat angles C4'-P-C4' energy: -146.521 flat angles P-C4'-P energy: -104.501 tors. eta vs tors. theta energy: -209.188 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2318.871758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.871758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.611697 (E_RNA) where: Base-Base interactions energy: -1670.843 where: short stacking energy: -665.990 Base-Backbone interact. energy: 1.004 local terms energy: -652.772618 where: bonds (distance) C4'-P energy: -103.660 bonds (distance) P-C4' energy: -116.612 flat angles C4'-P-C4' energy: -137.319 flat angles P-C4'-P energy: -94.341 tors. eta vs tors. theta energy: -200.841 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: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2324.514485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.514485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.274236 (E_RNA) where: Base-Base interactions energy: -1658.664 where: short stacking energy: -671.647 Base-Backbone interact. energy: -3.073 local terms energy: -667.537673 where: bonds (distance) C4'-P energy: -121.519 bonds (distance) P-C4' energy: -110.986 flat angles C4'-P-C4' energy: -143.454 flat angles P-C4'-P energy: -85.940 tors. eta vs tors. theta energy: -205.638 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2238.998453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.998453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.016403 (E_RNA) where: Base-Base interactions energy: -1601.319 where: short stacking energy: -645.041 Base-Backbone interact. energy: -3.992 local terms energy: -637.704593 where: bonds (distance) C4'-P energy: -109.441 bonds (distance) P-C4' energy: -115.660 flat angles C4'-P-C4' energy: -133.016 flat angles P-C4'-P energy: -89.010 tors. eta vs tors. theta energy: -190.578 Dist. restrs. and SS energy: 4.018 (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: 220 Temperature: 1.250000 Total energy: -2242.232856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.232856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.222434 (E_RNA) where: Base-Base interactions energy: -1607.356 where: short stacking energy: -648.502 Base-Backbone interact. energy: -0.302 local terms energy: -641.564391 where: bonds (distance) C4'-P energy: -103.335 bonds (distance) P-C4' energy: -116.008 flat angles C4'-P-C4' energy: -127.363 flat angles P-C4'-P energy: -97.483 tors. eta vs tors. theta energy: -197.376 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: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -2128.752022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.752022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.826457 (E_RNA) where: Base-Base interactions energy: -1559.762 where: short stacking energy: -640.167 Base-Backbone interact. energy: 4.409 local terms energy: -578.473076 where: bonds (distance) C4'-P energy: -111.625 bonds (distance) P-C4' energy: -89.808 flat angles C4'-P-C4' energy: -115.455 flat angles P-C4'-P energy: -82.890 tors. eta vs tors. theta energy: -178.696 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -2007.020815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.020815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.491281 (E_RNA) where: Base-Base interactions energy: -1447.805 where: short stacking energy: -577.927 Base-Backbone interact. energy: -1.907 local terms energy: -560.779673 where: bonds (distance) C4'-P energy: -90.703 bonds (distance) P-C4' energy: -108.699 flat angles C4'-P-C4' energy: -108.498 flat angles P-C4'-P energy: -81.201 tors. eta vs tors. theta energy: -171.678 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2562.737245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.737245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.089640 (E_RNA) where: Base-Base interactions energy: -1818.892 where: short stacking energy: -744.401 Base-Backbone interact. energy: -4.232 local terms energy: -743.966130 where: bonds (distance) C4'-P energy: -142.572 bonds (distance) P-C4' energy: -136.583 flat angles C4'-P-C4' energy: -152.281 flat angles P-C4'-P energy: -99.236 tors. eta vs tors. theta energy: -213.294 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: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2536.971746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.971746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.929849 (E_RNA) where: Base-Base interactions energy: -1836.583 where: short stacking energy: -752.889 Base-Backbone interact. energy: -4.097 local terms energy: -700.250617 where: bonds (distance) C4'-P energy: -115.828 bonds (distance) P-C4' energy: -119.347 flat angles C4'-P-C4' energy: -146.039 flat angles P-C4'-P energy: -99.010 tors. eta vs tors. theta energy: -220.027 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: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2444.593137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.593137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.893459 (E_RNA) where: Base-Base interactions energy: -1753.611 where: short stacking energy: -725.429 Base-Backbone interact. energy: -1.354 local terms energy: -696.929135 where: bonds (distance) C4'-P energy: -127.286 bonds (distance) P-C4' energy: -133.372 flat angles C4'-P-C4' energy: -140.046 flat angles P-C4'-P energy: -84.975 tors. eta vs tors. theta energy: -211.250 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2392.793014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.793014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.496970 (E_RNA) where: Base-Base interactions energy: -1725.496 where: short stacking energy: -725.920 Base-Backbone interact. energy: -2.679 local terms energy: -670.321937 where: bonds (distance) C4'-P energy: -111.178 bonds (distance) P-C4' energy: -123.835 flat angles C4'-P-C4' energy: -143.459 flat angles P-C4'-P energy: -90.245 tors. eta vs tors. theta energy: -201.604 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2378.787085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.787085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.190595 (E_RNA) where: Base-Base interactions energy: -1687.608 where: short stacking energy: -713.718 Base-Backbone interact. energy: -1.509 local terms energy: -695.073315 where: bonds (distance) C4'-P energy: -107.920 bonds (distance) P-C4' energy: -140.465 flat angles C4'-P-C4' energy: -142.601 flat angles P-C4'-P energy: -91.010 tors. eta vs tors. theta energy: -213.078 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2288.545210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.545210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.798463 (E_RNA) where: Base-Base interactions energy: -1663.940 where: short stacking energy: -694.354 Base-Backbone interact. energy: -1.207 local terms energy: -628.651428 where: bonds (distance) C4'-P energy: -91.053 bonds (distance) P-C4' energy: -117.853 flat angles C4'-P-C4' energy: -131.478 flat angles P-C4'-P energy: -91.099 tors. eta vs tors. theta energy: -197.168 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2247.501275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.501275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.922655 (E_RNA) where: Base-Base interactions energy: -1586.755 where: short stacking energy: -627.342 Base-Backbone interact. energy: -3.289 local terms energy: -661.878627 where: bonds (distance) C4'-P energy: -104.832 bonds (distance) P-C4' energy: -116.312 flat angles C4'-P-C4' energy: -137.273 flat angles P-C4'-P energy: -110.429 tors. eta vs tors. theta energy: -193.032 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: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -2241.917451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.917451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.201572 (E_RNA) where: Base-Base interactions energy: -1609.530 where: short stacking energy: -654.591 Base-Backbone interact. energy: -3.001 local terms energy: -637.671199 where: bonds (distance) C4'-P energy: -106.301 bonds (distance) P-C4' energy: -102.248 flat angles C4'-P-C4' energy: -139.864 flat angles P-C4'-P energy: -93.753 tors. eta vs tors. theta energy: -195.505 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -2072.987733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.987733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.439238 (E_RNA) where: Base-Base interactions energy: -1514.744 where: short stacking energy: -614.128 Base-Backbone interact. energy: 0.023 local terms energy: -565.718198 where: bonds (distance) C4'-P energy: -89.470 bonds (distance) P-C4' energy: -82.080 flat angles C4'-P-C4' energy: -117.524 flat angles P-C4'-P energy: -84.825 tors. eta vs tors. theta energy: -191.820 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: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -2002.135569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.135569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.212270 (E_RNA) where: Base-Base interactions energy: -1468.527 where: short stacking energy: -586.527 Base-Backbone interact. energy: 1.658 local terms energy: -546.342604 where: bonds (distance) C4'-P energy: -80.735 bonds (distance) P-C4' energy: -95.917 flat angles C4'-P-C4' energy: -128.173 flat angles P-C4'-P energy: -82.568 tors. eta vs tors. theta energy: -158.949 Dist. restrs. and SS energy: 11.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2598.634610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.634610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.521903 (E_RNA) where: Base-Base interactions energy: -1850.720 where: short stacking energy: -757.783 Base-Backbone interact. energy: -1.813 local terms energy: -747.988515 where: bonds (distance) C4'-P energy: -129.777 bonds (distance) P-C4' energy: -141.437 flat angles C4'-P-C4' energy: -156.834 flat angles P-C4'-P energy: -99.845 tors. eta vs tors. theta energy: -220.095 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2512.735416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.735416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.264579 (E_RNA) where: Base-Base interactions energy: -1785.474 where: short stacking energy: -727.867 Base-Backbone interact. energy: -2.490 local terms energy: -727.300625 where: bonds (distance) C4'-P energy: -142.294 bonds (distance) P-C4' energy: -117.237 flat angles C4'-P-C4' energy: -146.354 flat angles P-C4'-P energy: -107.005 tors. eta vs tors. theta energy: -214.410 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: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2458.783221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.783221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.478398 (E_RNA) where: Base-Base interactions energy: -1758.735 where: short stacking energy: -708.575 Base-Backbone interact. energy: -2.503 local terms energy: -706.241229 where: bonds (distance) C4'-P energy: -129.448 bonds (distance) P-C4' energy: -121.374 flat angles C4'-P-C4' energy: -143.071 flat angles P-C4'-P energy: -101.553 tors. eta vs tors. theta energy: -210.795 Dist. restrs. and SS energy: 8.695 (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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2399.150811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.150811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.440708 (E_RNA) where: Base-Base interactions energy: -1720.990 where: short stacking energy: -715.914 Base-Backbone interact. energy: -1.110 local terms energy: -681.340315 where: bonds (distance) C4'-P energy: -104.713 bonds (distance) P-C4' energy: -124.355 flat angles C4'-P-C4' energy: -137.910 flat angles P-C4'-P energy: -96.430 tors. eta vs tors. theta energy: -217.933 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: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2345.123300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.123300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.900582 (E_RNA) where: Base-Base interactions energy: -1678.009 where: short stacking energy: -692.895 Base-Backbone interact. energy: -2.241 local terms energy: -669.650303 where: bonds (distance) C4'-P energy: -109.332 bonds (distance) P-C4' energy: -118.720 flat angles C4'-P-C4' energy: -147.423 flat angles P-C4'-P energy: -99.065 tors. eta vs tors. theta energy: -195.110 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: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2339.922244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.922244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.357478 (E_RNA) where: Base-Base interactions energy: -1688.788 where: short stacking energy: -710.585 Base-Backbone interact. energy: -1.341 local terms energy: -653.228352 where: bonds (distance) C4'-P energy: -113.990 bonds (distance) P-C4' energy: -118.126 flat angles C4'-P-C4' energy: -120.912 flat angles P-C4'-P energy: -88.665 tors. eta vs tors. theta energy: -211.537 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2263.513198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.513198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.847107 (E_RNA) where: Base-Base interactions energy: -1628.831 where: short stacking energy: -658.113 Base-Backbone interact. energy: 1.244 local terms energy: -641.260634 where: bonds (distance) C4'-P energy: -111.372 bonds (distance) P-C4' energy: -103.735 flat angles C4'-P-C4' energy: -131.572 flat angles P-C4'-P energy: -90.380 tors. eta vs tors. theta energy: -204.202 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: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -2218.466009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.466009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.082596 (E_RNA) where: Base-Base interactions energy: -1597.219 where: short stacking energy: -659.395 Base-Backbone interact. energy: -1.408 local terms energy: -624.455525 where: bonds (distance) C4'-P energy: -98.171 bonds (distance) P-C4' energy: -109.321 flat angles C4'-P-C4' energy: -141.903 flat angles P-C4'-P energy: -77.662 tors. eta vs tors. theta energy: -197.399 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -2116.591005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.591005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.805979 (E_RNA) where: Base-Base interactions energy: -1529.631 where: short stacking energy: -633.641 Base-Backbone interact. energy: 1.438 local terms energy: -594.612125 where: bonds (distance) C4'-P energy: -94.375 bonds (distance) P-C4' energy: -110.537 flat angles C4'-P-C4' energy: -111.710 flat angles P-C4'-P energy: -98.976 tors. eta vs tors. theta energy: -179.014 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -2014.643668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.643668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.208719 (E_RNA) where: Base-Base interactions energy: -1452.246 where: short stacking energy: -600.454 Base-Backbone interact. energy: 1.277 local terms energy: -573.240095 where: bonds (distance) C4'-P energy: -97.554 bonds (distance) P-C4' energy: -107.559 flat angles C4'-P-C4' energy: -126.648 flat angles P-C4'-P energy: -70.691 tors. eta vs tors. theta energy: -170.788 Dist. restrs. and SS energy: 9.565 (S_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: -2560.490542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.490542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.422731 (E_RNA) where: Base-Base interactions energy: -1816.690 where: short stacking energy: -733.093 Base-Backbone interact. energy: 2.246 local terms energy: -748.978567 where: bonds (distance) C4'-P energy: -129.836 bonds (distance) P-C4' energy: -129.593 flat angles C4'-P-C4' energy: -158.859 flat angles P-C4'-P energy: -113.099 tors. eta vs tors. theta energy: -217.591 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: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2530.824499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.824499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.417307 (E_RNA) where: Base-Base interactions energy: -1803.978 where: short stacking energy: -732.711 Base-Backbone interact. energy: 3.933 local terms energy: -736.372679 where: bonds (distance) C4'-P energy: -132.309 bonds (distance) P-C4' energy: -125.183 flat angles C4'-P-C4' energy: -154.522 flat angles P-C4'-P energy: -111.544 tors. eta vs tors. theta energy: -212.815 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2490.600295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.600295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.402350 (E_RNA) where: Base-Base interactions energy: -1802.677 where: short stacking energy: -732.722 Base-Backbone interact. energy: -0.854 local terms energy: -689.871190 where: bonds (distance) C4'-P energy: -121.648 bonds (distance) P-C4' energy: -119.341 flat angles C4'-P-C4' energy: -140.104 flat angles P-C4'-P energy: -96.582 tors. eta vs tors. theta energy: -212.195 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2407.754222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.754222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.698425 (E_RNA) where: Base-Base interactions energy: -1728.114 where: short stacking energy: -733.708 Base-Backbone interact. energy: 5.289 local terms energy: -689.872783 where: bonds (distance) C4'-P energy: -114.509 bonds (distance) P-C4' energy: -118.990 flat angles C4'-P-C4' energy: -137.779 flat angles P-C4'-P energy: -96.429 tors. eta vs tors. theta energy: -222.166 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2382.062503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.062503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.359749 (E_RNA) where: Base-Base interactions energy: -1709.001 where: short stacking energy: -697.480 Base-Backbone interact. energy: -0.875 local terms energy: -676.483141 where: bonds (distance) C4'-P energy: -105.848 bonds (distance) P-C4' energy: -121.172 flat angles C4'-P-C4' energy: -145.205 flat angles P-C4'-P energy: -109.177 tors. eta vs tors. theta energy: -195.082 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -2318.267540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.267540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.507359 (E_RNA) where: Base-Base interactions energy: -1673.207 where: short stacking energy: -687.411 Base-Backbone interact. energy: -1.366 local terms energy: -648.935053 where: bonds (distance) C4'-P energy: -101.309 bonds (distance) P-C4' energy: -118.441 flat angles C4'-P-C4' energy: -145.664 flat angles P-C4'-P energy: -80.299 tors. eta vs tors. theta energy: -203.222 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2284.458753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.458753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.469745 (E_RNA) where: Base-Base interactions energy: -1657.593 where: short stacking energy: -679.152 Base-Backbone interact. energy: -1.928 local terms energy: -629.949385 where: bonds (distance) C4'-P energy: -111.451 bonds (distance) P-C4' energy: -98.469 flat angles C4'-P-C4' energy: -131.671 flat angles P-C4'-P energy: -91.502 tors. eta vs tors. theta energy: -196.856 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -2214.495308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.495308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.917082 (E_RNA) where: Base-Base interactions energy: -1626.622 where: short stacking energy: -664.525 Base-Backbone interact. energy: 2.974 local terms energy: -594.269256 where: bonds (distance) C4'-P energy: -93.383 bonds (distance) P-C4' energy: -102.764 flat angles C4'-P-C4' energy: -131.736 flat angles P-C4'-P energy: -79.501 tors. eta vs tors. theta energy: -186.885 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -2151.349757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.349757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.518216 (E_RNA) where: Base-Base interactions energy: -1595.102 where: short stacking energy: -628.504 Base-Backbone interact. energy: 1.829 local terms energy: -562.245128 where: bonds (distance) C4'-P energy: -109.564 bonds (distance) P-C4' energy: -89.290 flat angles C4'-P-C4' energy: -112.656 flat angles P-C4'-P energy: -60.648 tors. eta vs tors. theta energy: -190.087 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -2022.363669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.363669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.629981 (E_RNA) where: Base-Base interactions energy: -1487.345 where: short stacking energy: -600.248 Base-Backbone interact. energy: -1.808 local terms energy: -539.477435 where: bonds (distance) C4'-P energy: -90.711 bonds (distance) P-C4' energy: -98.931 flat angles C4'-P-C4' energy: -117.706 flat angles P-C4'-P energy: -61.919 tors. eta vs tors. theta energy: -170.210 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2554.540548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.540548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.725118 (E_RNA) where: Base-Base interactions energy: -1823.288 where: short stacking energy: -743.091 Base-Backbone interact. energy: -1.625 local terms energy: -735.811931 where: bonds (distance) C4'-P energy: -130.757 bonds (distance) P-C4' energy: -134.689 flat angles C4'-P-C4' energy: -160.233 flat angles P-C4'-P energy: -98.760 tors. eta vs tors. theta energy: -211.373 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2528.763719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.763719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.273107 (E_RNA) where: Base-Base interactions energy: -1800.527 where: short stacking energy: -738.413 Base-Backbone interact. energy: -0.325 local terms energy: -731.420928 where: bonds (distance) C4'-P energy: -126.089 bonds (distance) P-C4' energy: -136.137 flat angles C4'-P-C4' energy: -151.704 flat angles P-C4'-P energy: -104.435 tors. eta vs tors. theta energy: -213.056 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2479.862261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.862261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.583747 (E_RNA) where: Base-Base interactions energy: -1793.867 where: short stacking energy: -711.834 Base-Backbone interact. energy: -2.473 local terms energy: -687.243257 where: bonds (distance) C4'-P energy: -113.046 bonds (distance) P-C4' energy: -131.462 flat angles C4'-P-C4' energy: -141.732 flat angles P-C4'-P energy: -88.221 tors. eta vs tors. theta energy: -212.782 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2387.217945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.217945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.094436 (E_RNA) where: Base-Base interactions energy: -1702.566 where: short stacking energy: -701.926 Base-Backbone interact. energy: -2.901 local terms energy: -684.627774 where: bonds (distance) C4'-P energy: -131.779 bonds (distance) P-C4' energy: -101.008 flat angles C4'-P-C4' energy: -139.963 flat angles P-C4'-P energy: -98.298 tors. eta vs tors. theta energy: -213.580 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2374.229714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.229714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.713108 (E_RNA) where: Base-Base interactions energy: -1709.235 where: short stacking energy: -687.047 Base-Backbone interact. energy: -3.319 local terms energy: -666.159011 where: bonds (distance) C4'-P energy: -116.088 bonds (distance) P-C4' energy: -117.721 flat angles C4'-P-C4' energy: -141.951 flat angles P-C4'-P energy: -81.828 tors. eta vs tors. theta energy: -208.571 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -2342.359929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.359929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.583648 (E_RNA) where: Base-Base interactions energy: -1676.712 where: short stacking energy: -672.595 Base-Backbone interact. energy: -2.972 local terms energy: -665.899671 where: bonds (distance) C4'-P energy: -114.437 bonds (distance) P-C4' energy: -117.045 flat angles C4'-P-C4' energy: -139.508 flat angles P-C4'-P energy: -84.803 tors. eta vs tors. theta energy: -210.106 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2257.066511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.066511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.899642 (E_RNA) where: Base-Base interactions energy: -1597.065 where: short stacking energy: -661.218 Base-Backbone interact. energy: 2.274 local terms energy: -665.108339 where: bonds (distance) C4'-P energy: -123.218 bonds (distance) P-C4' energy: -117.310 flat angles C4'-P-C4' energy: -140.799 flat angles P-C4'-P energy: -80.983 tors. eta vs tors. theta energy: -202.799 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: 224 Temperature: 1.250000 Total energy: -2219.073984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.073984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.293779 (E_RNA) where: Base-Base interactions energy: -1602.087 where: short stacking energy: -641.843 Base-Backbone interact. energy: -1.677 local terms energy: -619.529985 where: bonds (distance) C4'-P energy: -98.986 bonds (distance) P-C4' energy: -104.867 flat angles C4'-P-C4' energy: -139.266 flat angles P-C4'-P energy: -83.617 tors. eta vs tors. theta energy: -192.794 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: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -2080.620471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.620471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.874989 (E_RNA) where: Base-Base interactions energy: -1541.599 where: short stacking energy: -594.994 Base-Backbone interact. energy: 0.261 local terms energy: -543.537368 where: bonds (distance) C4'-P energy: -96.449 bonds (distance) P-C4' energy: -84.703 flat angles C4'-P-C4' energy: -120.969 flat angles P-C4'-P energy: -69.880 tors. eta vs tors. theta energy: -171.537 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -2040.179903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.179903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.706006 (E_RNA) where: Base-Base interactions energy: -1484.975 where: short stacking energy: -586.419 Base-Backbone interact. energy: -0.718 local terms energy: -560.012987 where: bonds (distance) C4'-P energy: -104.640 bonds (distance) P-C4' energy: -108.205 flat angles C4'-P-C4' energy: -108.804 flat angles P-C4'-P energy: -68.016 tors. eta vs tors. theta energy: -170.347 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2567.661949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.661949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.430000 (E_RNA) where: Base-Base interactions energy: -1836.739 where: short stacking energy: -739.317 Base-Backbone interact. energy: 0.237 local terms energy: -734.927673 where: bonds (distance) C4'-P energy: -126.902 bonds (distance) P-C4' energy: -134.793 flat angles C4'-P-C4' energy: -159.732 flat angles P-C4'-P energy: -94.510 tors. eta vs tors. theta energy: -218.990 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2517.436032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.436032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.831794 (E_RNA) where: Base-Base interactions energy: -1804.716 where: short stacking energy: -744.131 Base-Backbone interact. energy: -2.934 local terms energy: -712.182136 where: bonds (distance) C4'-P energy: -126.313 bonds (distance) P-C4' energy: -123.884 flat angles C4'-P-C4' energy: -152.004 flat angles P-C4'-P energy: -81.939 tors. eta vs tors. theta energy: -228.042 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: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2489.498965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.498965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.091377 (E_RNA) where: Base-Base interactions energy: -1780.913 where: short stacking energy: -716.138 Base-Backbone interact. energy: -3.645 local terms energy: -709.533636 where: bonds (distance) C4'-P energy: -121.367 bonds (distance) P-C4' energy: -124.234 flat angles C4'-P-C4' energy: -161.370 flat angles P-C4'-P energy: -88.436 tors. eta vs tors. theta energy: -214.127 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2410.432501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.432501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.413562 (E_RNA) where: Base-Base interactions energy: -1747.206 where: short stacking energy: -710.574 Base-Backbone interact. energy: -2.877 local terms energy: -664.330063 where: bonds (distance) C4'-P energy: -123.299 bonds (distance) P-C4' energy: -125.453 flat angles C4'-P-C4' energy: -133.294 flat angles P-C4'-P energy: -83.271 tors. eta vs tors. theta energy: -199.013 Dist. restrs. and SS energy: 3.981 (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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2363.339151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.339151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.802720 (E_RNA) where: Base-Base interactions energy: -1699.103 where: short stacking energy: -722.266 Base-Backbone interact. energy: -1.317 local terms energy: -665.382343 where: bonds (distance) C4'-P energy: -96.652 bonds (distance) P-C4' energy: -123.409 flat angles C4'-P-C4' energy: -138.275 flat angles P-C4'-P energy: -93.607 tors. eta vs tors. theta energy: -213.439 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2319.562329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.562329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.916850 (E_RNA) where: Base-Base interactions energy: -1689.089 where: short stacking energy: -694.077 Base-Backbone interact. energy: -1.449 local terms energy: -632.379501 where: bonds (distance) C4'-P energy: -107.170 bonds (distance) P-C4' energy: -102.965 flat angles C4'-P-C4' energy: -142.142 flat angles P-C4'-P energy: -76.368 tors. eta vs tors. theta energy: -203.735 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: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2249.384096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.384096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.503704 (E_RNA) where: Base-Base interactions energy: -1618.370 where: short stacking energy: -659.651 Base-Backbone interact. energy: -3.467 local terms energy: -630.666444 where: bonds (distance) C4'-P energy: -116.147 bonds (distance) P-C4' energy: -92.417 flat angles C4'-P-C4' energy: -137.007 flat angles P-C4'-P energy: -82.032 tors. eta vs tors. theta energy: -203.063 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -2203.784336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.784336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.302004 (E_RNA) where: Base-Base interactions energy: -1626.379 where: short stacking energy: -674.714 Base-Backbone interact. energy: 5.933 local terms energy: -588.856459 where: bonds (distance) C4'-P energy: -114.939 bonds (distance) P-C4' energy: -106.596 flat angles C4'-P-C4' energy: -118.143 flat angles P-C4'-P energy: -66.331 tors. eta vs tors. theta energy: -182.848 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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -2087.521908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.521908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.120925 (E_RNA) where: Base-Base interactions energy: -1531.813 where: short stacking energy: -621.774 Base-Backbone interact. energy: -0.775 local terms energy: -559.532703 where: bonds (distance) C4'-P energy: -110.467 bonds (distance) P-C4' energy: -96.391 flat angles C4'-P-C4' energy: -135.589 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -171.618 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -2044.433420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.433420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.123952 (E_RNA) where: Base-Base interactions energy: -1505.325 where: short stacking energy: -604.374 Base-Backbone interact. energy: 3.350 local terms energy: -547.148528 where: bonds (distance) C4'-P energy: -87.270 bonds (distance) P-C4' energy: -93.210 flat angles C4'-P-C4' energy: -126.066 flat angles P-C4'-P energy: -74.712 tors. eta vs tors. theta energy: -165.890 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2573.184314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.184314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.590178 (E_RNA) where: Base-Base interactions energy: -1822.962 where: short stacking energy: -759.035 Base-Backbone interact. energy: -4.097 local terms energy: -751.531791 where: bonds (distance) C4'-P energy: -143.390 bonds (distance) P-C4' energy: -126.156 flat angles C4'-P-C4' energy: -156.391 flat angles P-C4'-P energy: -104.839 tors. eta vs tors. theta energy: -220.755 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2509.118667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.118667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.675434 (E_RNA) where: Base-Base interactions energy: -1786.431 where: short stacking energy: -746.628 Base-Backbone interact. energy: -2.128 local terms energy: -724.116274 where: bonds (distance) C4'-P energy: -138.244 bonds (distance) P-C4' energy: -117.924 flat angles C4'-P-C4' energy: -149.677 flat angles P-C4'-P energy: -100.743 tors. eta vs tors. theta energy: -217.529 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: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2460.089045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.089045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.020935 (E_RNA) where: Base-Base interactions energy: -1784.797 where: short stacking energy: -718.428 Base-Backbone interact. energy: 0.954 local terms energy: -680.178535 where: bonds (distance) C4'-P energy: -111.641 bonds (distance) P-C4' energy: -116.933 flat angles C4'-P-C4' energy: -148.543 flat angles P-C4'-P energy: -91.742 tors. eta vs tors. theta energy: -211.320 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: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2408.762420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.762420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.379287 (E_RNA) where: Base-Base interactions energy: -1732.191 where: short stacking energy: -676.732 Base-Backbone interact. energy: 2.301 local terms energy: -681.489944 where: bonds (distance) C4'-P energy: -129.768 bonds (distance) P-C4' energy: -118.293 flat angles C4'-P-C4' energy: -144.561 flat angles P-C4'-P energy: -91.405 tors. eta vs tors. theta energy: -197.462 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2362.942706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.942706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.970149 (E_RNA) where: Base-Base interactions energy: -1677.407 where: short stacking energy: -706.119 Base-Backbone interact. energy: -1.691 local terms energy: -686.871581 where: bonds (distance) C4'-P energy: -125.281 bonds (distance) P-C4' energy: -108.681 flat angles C4'-P-C4' energy: -149.597 flat angles P-C4'-P energy: -95.715 tors. eta vs tors. theta energy: -207.598 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: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2316.245420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.245420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.397882 (E_RNA) where: Base-Base interactions energy: -1672.369 where: short stacking energy: -667.431 Base-Backbone interact. energy: -1.681 local terms energy: -646.348272 where: bonds (distance) C4'-P energy: -113.432 bonds (distance) P-C4' energy: -110.671 flat angles C4'-P-C4' energy: -140.906 flat angles P-C4'-P energy: -91.979 tors. eta vs tors. theta energy: -189.359 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2276.247705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.247705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.395166 (E_RNA) where: Base-Base interactions energy: -1609.192 where: short stacking energy: -658.813 Base-Backbone interact. energy: -3.010 local terms energy: -667.192353 where: bonds (distance) C4'-P energy: -116.074 bonds (distance) P-C4' energy: -122.654 flat angles C4'-P-C4' energy: -132.842 flat angles P-C4'-P energy: -98.045 tors. eta vs tors. theta energy: -197.576 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -2211.742239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.742239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.940709 (E_RNA) where: Base-Base interactions energy: -1606.648 where: short stacking energy: -670.695 Base-Backbone interact. energy: -2.391 local terms energy: -605.901842 where: bonds (distance) C4'-P energy: -95.825 bonds (distance) P-C4' energy: -104.529 flat angles C4'-P-C4' energy: -127.517 flat angles P-C4'-P energy: -80.343 tors. eta vs tors. theta energy: -197.689 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: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -2143.146292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.146292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.548433 (E_RNA) where: Base-Base interactions energy: -1535.376 where: short stacking energy: -632.023 Base-Backbone interact. energy: 0.644 local terms energy: -611.816658 where: bonds (distance) C4'-P energy: -100.375 bonds (distance) P-C4' energy: -113.233 flat angles C4'-P-C4' energy: -124.929 flat angles P-C4'-P energy: -85.434 tors. eta vs tors. theta energy: -187.846 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: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1995.447082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.447082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.112555 (E_RNA) where: Base-Base interactions energy: -1423.236 where: short stacking energy: -596.902 Base-Backbone interact. energy: -2.580 local terms energy: -583.296496 where: bonds (distance) C4'-P energy: -98.026 bonds (distance) P-C4' energy: -99.546 flat angles C4'-P-C4' energy: -119.028 flat angles P-C4'-P energy: -90.649 tors. eta vs tors. theta energy: -176.048 Dist. restrs. and SS energy: 13.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2574.315665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.315665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.643550 (E_RNA) where: Base-Base interactions energy: -1834.732 where: short stacking energy: -768.460 Base-Backbone interact. energy: -0.698 local terms energy: -740.213541 where: bonds (distance) C4'-P energy: -133.158 bonds (distance) P-C4' energy: -140.510 flat angles C4'-P-C4' energy: -159.775 flat angles P-C4'-P energy: -83.689 tors. eta vs tors. theta energy: -223.081 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2540.812690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.812690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.811018 (E_RNA) where: Base-Base interactions energy: -1823.643 where: short stacking energy: -737.208 Base-Backbone interact. energy: -1.753 local terms energy: -718.415822 where: bonds (distance) C4'-P energy: -115.449 bonds (distance) P-C4' energy: -137.113 flat angles C4'-P-C4' energy: -159.653 flat angles P-C4'-P energy: -95.820 tors. eta vs tors. theta energy: -210.381 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2458.712776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.712776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.514976 (E_RNA) where: Base-Base interactions energy: -1748.879 where: short stacking energy: -716.839 Base-Backbone interact. energy: -0.680 local terms energy: -711.956404 where: bonds (distance) C4'-P energy: -121.576 bonds (distance) P-C4' energy: -130.222 flat angles C4'-P-C4' energy: -145.663 flat angles P-C4'-P energy: -110.863 tors. eta vs tors. theta energy: -203.633 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2424.396643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.396643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.355489 (E_RNA) where: Base-Base interactions energy: -1735.035 where: short stacking energy: -715.934 Base-Backbone interact. energy: -2.589 local terms energy: -688.731272 where: bonds (distance) C4'-P energy: -118.731 bonds (distance) P-C4' energy: -117.777 flat angles C4'-P-C4' energy: -150.344 flat angles P-C4'-P energy: -92.663 tors. eta vs tors. theta energy: -209.217 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2369.242768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.242768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.638894 (E_RNA) where: Base-Base interactions energy: -1700.162 where: short stacking energy: -693.811 Base-Backbone interact. energy: 0.522 local terms energy: -671.999074 where: bonds (distance) C4'-P energy: -123.715 bonds (distance) P-C4' energy: -102.599 flat angles C4'-P-C4' energy: -149.485 flat angles P-C4'-P energy: -82.887 tors. eta vs tors. theta energy: -213.313 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2327.169969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.169969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.001863 (E_RNA) where: Base-Base interactions energy: -1670.570 where: short stacking energy: -667.458 Base-Backbone interact. energy: -3.691 local terms energy: -655.740340 where: bonds (distance) C4'-P energy: -112.293 bonds (distance) P-C4' energy: -107.728 flat angles C4'-P-C4' energy: -147.502 flat angles P-C4'-P energy: -89.574 tors. eta vs tors. theta energy: -198.643 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2306.026714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.026714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.103366 (E_RNA) where: Base-Base interactions energy: -1680.107 where: short stacking energy: -687.669 Base-Backbone interact. energy: -2.432 local terms energy: -627.564477 where: bonds (distance) C4'-P energy: -106.280 bonds (distance) P-C4' energy: -99.611 flat angles C4'-P-C4' energy: -128.975 flat angles P-C4'-P energy: -94.376 tors. eta vs tors. theta energy: -198.322 Dist. restrs. and SS energy: 4.077 (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: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -2219.498235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.498235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.532816 (E_RNA) where: Base-Base interactions energy: -1593.349 where: short stacking energy: -668.451 Base-Backbone interact. energy: 0.440 local terms energy: -633.623364 where: bonds (distance) C4'-P energy: -110.294 bonds (distance) P-C4' energy: -108.223 flat angles C4'-P-C4' energy: -127.892 flat angles P-C4'-P energy: -89.754 tors. eta vs tors. theta energy: -197.461 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -2108.724006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.724006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.793983 (E_RNA) where: Base-Base interactions energy: -1556.275 where: short stacking energy: -651.766 Base-Backbone interact. energy: 0.364 local terms energy: -554.882289 where: bonds (distance) C4'-P energy: -89.657 bonds (distance) P-C4' energy: -89.834 flat angles C4'-P-C4' energy: -130.132 flat angles P-C4'-P energy: -64.935 tors. eta vs tors. theta energy: -180.324 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -2040.664125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.664125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.113019 (E_RNA) where: Base-Base interactions energy: -1497.689 where: short stacking energy: -599.658 Base-Backbone interact. energy: 0.327 local terms energy: -548.750784 where: bonds (distance) C4'-P energy: -100.628 bonds (distance) P-C4' energy: -81.045 flat angles C4'-P-C4' energy: -127.571 flat angles P-C4'-P energy: -67.957 tors. eta vs tors. theta energy: -171.550 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2579.224597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.224597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.225243 (E_RNA) where: Base-Base interactions energy: -1837.795 where: short stacking energy: -744.318 Base-Backbone interact. energy: -4.549 local terms energy: -738.881523 where: bonds (distance) C4'-P energy: -126.358 bonds (distance) P-C4' energy: -133.817 flat angles C4'-P-C4' energy: -158.140 flat angles P-C4'-P energy: -104.977 tors. eta vs tors. theta energy: -215.589 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2538.971619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.971619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.835192 (E_RNA) where: Base-Base interactions energy: -1817.445 where: short stacking energy: -723.759 Base-Backbone interact. energy: -3.802 local terms energy: -722.588208 where: bonds (distance) C4'-P energy: -125.073 bonds (distance) P-C4' energy: -128.264 flat angles C4'-P-C4' energy: -150.017 flat angles P-C4'-P energy: -104.374 tors. eta vs tors. theta energy: -214.860 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: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2456.209411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.209411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.467113 (E_RNA) where: Base-Base interactions energy: -1776.929 where: short stacking energy: -722.070 Base-Backbone interact. energy: -0.989 local terms energy: -681.549215 where: bonds (distance) C4'-P energy: -101.554 bonds (distance) P-C4' energy: -128.888 flat angles C4'-P-C4' energy: -147.313 flat angles P-C4'-P energy: -97.567 tors. eta vs tors. theta energy: -206.227 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: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2406.750748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.750748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.753424 (E_RNA) where: Base-Base interactions energy: -1731.260 where: short stacking energy: -715.775 Base-Backbone interact. energy: -0.293 local terms energy: -678.200795 where: bonds (distance) C4'-P energy: -108.670 bonds (distance) P-C4' energy: -112.090 flat angles C4'-P-C4' energy: -148.757 flat angles P-C4'-P energy: -90.509 tors. eta vs tors. theta energy: -218.175 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2372.516340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.516340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.103458 (E_RNA) where: Base-Base interactions energy: -1716.610 where: short stacking energy: -697.109 Base-Backbone interact. energy: -1.007 local terms energy: -657.487298 where: bonds (distance) C4'-P energy: -120.463 bonds (distance) P-C4' energy: -117.390 flat angles C4'-P-C4' energy: -134.506 flat angles P-C4'-P energy: -81.785 tors. eta vs tors. theta energy: -203.344 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2348.618657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.618657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.192481 (E_RNA) where: Base-Base interactions energy: -1663.831 where: short stacking energy: -696.492 Base-Backbone interact. energy: -1.654 local terms energy: -685.707684 where: bonds (distance) C4'-P energy: -114.796 bonds (distance) P-C4' energy: -118.172 flat angles C4'-P-C4' energy: -150.613 flat angles P-C4'-P energy: -91.767 tors. eta vs tors. theta energy: -210.361 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: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2272.653600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.653600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.400968 (E_RNA) where: Base-Base interactions energy: -1629.589 where: short stacking energy: -666.402 Base-Backbone interact. energy: -1.477 local terms energy: -645.335066 where: bonds (distance) C4'-P energy: -107.728 bonds (distance) P-C4' energy: -111.544 flat angles C4'-P-C4' energy: -142.738 flat angles P-C4'-P energy: -88.448 tors. eta vs tors. theta energy: -194.877 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: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -2215.106287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.106287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.298776 (E_RNA) where: Base-Base interactions energy: -1599.887 where: short stacking energy: -654.685 Base-Backbone interact. energy: -3.888 local terms energy: -617.523889 where: bonds (distance) C4'-P energy: -103.364 bonds (distance) P-C4' energy: -111.459 flat angles C4'-P-C4' energy: -125.135 flat angles P-C4'-P energy: -85.031 tors. eta vs tors. theta energy: -192.536 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: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -2125.613506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.613506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.927462 (E_RNA) where: Base-Base interactions energy: -1510.066 where: short stacking energy: -618.079 Base-Backbone interact. energy: -2.397 local terms energy: -616.464423 where: bonds (distance) C4'-P energy: -125.242 bonds (distance) P-C4' energy: -109.446 flat angles C4'-P-C4' energy: -129.643 flat angles P-C4'-P energy: -76.466 tors. eta vs tors. theta energy: -175.667 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -2026.561887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.561887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.454791 (E_RNA) where: Base-Base interactions energy: -1486.855 where: short stacking energy: -578.223 Base-Backbone interact. energy: 13.294 local terms energy: -560.893264 where: bonds (distance) C4'-P energy: -86.810 bonds (distance) P-C4' energy: -106.772 flat angles C4'-P-C4' energy: -124.508 flat angles P-C4'-P energy: -78.954 tors. eta vs tors. theta energy: -163.849 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2552.588230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.588230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.561777 (E_RNA) where: Base-Base interactions energy: -1832.198 where: short stacking energy: -756.739 Base-Backbone interact. energy: -2.427 local terms energy: -719.936396 where: bonds (distance) C4'-P energy: -118.005 bonds (distance) P-C4' energy: -140.287 flat angles C4'-P-C4' energy: -144.190 flat angles P-C4'-P energy: -103.430 tors. eta vs tors. theta energy: -214.025 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: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2543.317588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.317588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.944155 (E_RNA) where: Base-Base interactions energy: -1816.736 where: short stacking energy: -743.350 Base-Backbone interact. energy: 2.334 local terms energy: -732.542499 where: bonds (distance) C4'-P energy: -124.395 bonds (distance) P-C4' energy: -132.037 flat angles C4'-P-C4' energy: -152.673 flat angles P-C4'-P energy: -108.822 tors. eta vs tors. theta energy: -214.615 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2447.962943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.962943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.863470 (E_RNA) where: Base-Base interactions energy: -1740.925 where: short stacking energy: -709.187 Base-Backbone interact. energy: 0.565 local terms energy: -709.504095 where: bonds (distance) C4'-P energy: -120.007 bonds (distance) P-C4' energy: -122.051 flat angles C4'-P-C4' energy: -155.142 flat angles P-C4'-P energy: -104.614 tors. eta vs tors. theta energy: -207.691 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2395.842143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.842143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.983826 (E_RNA) where: Base-Base interactions energy: -1712.647 where: short stacking energy: -720.666 Base-Backbone interact. energy: -3.185 local terms energy: -683.151211 where: bonds (distance) C4'-P energy: -119.082 bonds (distance) P-C4' energy: -110.218 flat angles C4'-P-C4' energy: -147.234 flat angles P-C4'-P energy: -102.062 tors. eta vs tors. theta energy: -204.556 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2390.233115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.233115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.686303 (E_RNA) where: Base-Base interactions energy: -1732.743 where: short stacking energy: -713.021 Base-Backbone interact. energy: 1.364 local terms energy: -661.307148 where: bonds (distance) C4'-P energy: -107.101 bonds (distance) P-C4' energy: -127.021 flat angles C4'-P-C4' energy: -138.417 flat angles P-C4'-P energy: -81.133 tors. eta vs tors. theta energy: -207.636 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2299.006338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.006338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.973968 (E_RNA) where: Base-Base interactions energy: -1640.992 where: short stacking energy: -673.695 Base-Backbone interact. energy: -2.208 local terms energy: -658.774091 where: bonds (distance) C4'-P energy: -106.589 bonds (distance) P-C4' energy: -110.442 flat angles C4'-P-C4' energy: -151.075 flat angles P-C4'-P energy: -97.827 tors. eta vs tors. theta energy: -192.841 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2268.261018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.261018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.264110 (E_RNA) where: Base-Base interactions energy: -1625.224 where: short stacking energy: -661.324 Base-Backbone interact. energy: -3.433 local terms energy: -643.607420 where: bonds (distance) C4'-P energy: -107.437 bonds (distance) P-C4' energy: -117.002 flat angles C4'-P-C4' energy: -147.518 flat angles P-C4'-P energy: -83.337 tors. eta vs tors. theta energy: -188.314 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: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -2182.076810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.076810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.659032 (E_RNA) where: Base-Base interactions energy: -1565.266 where: short stacking energy: -643.704 Base-Backbone interact. energy: -1.118 local terms energy: -620.274448 where: bonds (distance) C4'-P energy: -111.893 bonds (distance) P-C4' energy: -111.115 flat angles C4'-P-C4' energy: -138.175 flat angles P-C4'-P energy: -83.002 tors. eta vs tors. theta energy: -176.090 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -2087.328426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.328426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.894469 (E_RNA) where: Base-Base interactions energy: -1497.371 where: short stacking energy: -599.900 Base-Backbone interact. energy: 1.718 local terms energy: -599.241421 where: bonds (distance) C4'-P energy: -104.183 bonds (distance) P-C4' energy: -117.816 flat angles C4'-P-C4' energy: -129.190 flat angles P-C4'-P energy: -74.835 tors. eta vs tors. theta energy: -173.217 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -2006.230529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.230529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.525370 (E_RNA) where: Base-Base interactions energy: -1466.071 where: short stacking energy: -604.227 Base-Backbone interact. energy: -0.773 local terms energy: -545.681478 where: bonds (distance) C4'-P energy: -96.957 bonds (distance) P-C4' energy: -85.681 flat angles C4'-P-C4' energy: -121.598 flat angles P-C4'-P energy: -73.868 tors. eta vs tors. theta energy: -167.578 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2565.452952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.452952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.590918 (E_RNA) where: Base-Base interactions energy: -1840.106 where: short stacking energy: -773.586 Base-Backbone interact. energy: -0.102 local terms energy: -727.383040 where: bonds (distance) C4'-P energy: -117.019 bonds (distance) P-C4' energy: -129.308 flat angles C4'-P-C4' energy: -161.272 flat angles P-C4'-P energy: -110.746 tors. eta vs tors. theta energy: -209.038 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2559.879233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.879233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.053067 (E_RNA) where: Base-Base interactions energy: -1825.791 where: short stacking energy: -754.984 Base-Backbone interact. energy: -1.588 local terms energy: -736.674157 where: bonds (distance) C4'-P energy: -124.096 bonds (distance) P-C4' energy: -133.766 flat angles C4'-P-C4' energy: -158.646 flat angles P-C4'-P energy: -101.330 tors. eta vs tors. theta energy: -218.836 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2458.238842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.238842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.942614 (E_RNA) where: Base-Base interactions energy: -1742.797 where: short stacking energy: -700.456 Base-Backbone interact. energy: -2.335 local terms energy: -716.810911 where: bonds (distance) C4'-P energy: -127.412 bonds (distance) P-C4' energy: -128.266 flat angles C4'-P-C4' energy: -152.062 flat angles P-C4'-P energy: -99.436 tors. eta vs tors. theta energy: -209.635 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: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2426.072828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.072828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.453656 (E_RNA) where: Base-Base interactions energy: -1757.670 where: short stacking energy: -737.656 Base-Backbone interact. energy: -2.149 local terms energy: -668.634567 where: bonds (distance) C4'-P energy: -90.543 bonds (distance) P-C4' energy: -123.642 flat angles C4'-P-C4' energy: -143.827 flat angles P-C4'-P energy: -97.849 tors. eta vs tors. theta energy: -212.773 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2393.039863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.039863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.081426 (E_RNA) where: Base-Base interactions energy: -1732.653 where: short stacking energy: -713.190 Base-Backbone interact. energy: -0.710 local terms energy: -662.717719 where: bonds (distance) C4'-P energy: -108.216 bonds (distance) P-C4' energy: -116.798 flat angles C4'-P-C4' energy: -144.767 flat angles P-C4'-P energy: -95.103 tors. eta vs tors. theta energy: -197.832 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2332.426154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.426154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.293295 (E_RNA) where: Base-Base interactions energy: -1682.154 where: short stacking energy: -685.211 Base-Backbone interact. energy: -0.863 local terms energy: -653.275831 where: bonds (distance) C4'-P energy: -107.219 bonds (distance) P-C4' energy: -110.848 flat angles C4'-P-C4' energy: -142.481 flat angles P-C4'-P energy: -97.033 tors. eta vs tors. theta energy: -195.695 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: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2235.186010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.186010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.836889 (E_RNA) where: Base-Base interactions energy: -1634.654 where: short stacking energy: -672.061 Base-Backbone interact. energy: -4.271 local terms energy: -600.912032 where: bonds (distance) C4'-P energy: -94.309 bonds (distance) P-C4' energy: -93.073 flat angles C4'-P-C4' energy: -129.889 flat angles P-C4'-P energy: -81.967 tors. eta vs tors. theta energy: -201.675 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: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -2245.308986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.308986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.970709 (E_RNA) where: Base-Base interactions energy: -1602.366 where: short stacking energy: -671.906 Base-Backbone interact. energy: -1.548 local terms energy: -646.056669 where: bonds (distance) C4'-P energy: -101.876 bonds (distance) P-C4' energy: -112.759 flat angles C4'-P-C4' energy: -149.119 flat angles P-C4'-P energy: -88.745 tors. eta vs tors. theta energy: -193.557 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -2102.507106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.507106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.344396 (E_RNA) where: Base-Base interactions energy: -1527.921 where: short stacking energy: -608.258 Base-Backbone interact. energy: 1.652 local terms energy: -579.075307 where: bonds (distance) C4'-P energy: -101.755 bonds (distance) P-C4' energy: -98.436 flat angles C4'-P-C4' energy: -125.777 flat angles P-C4'-P energy: -78.777 tors. eta vs tors. theta energy: -174.330 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: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -2048.602283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.602283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.019654 (E_RNA) where: Base-Base interactions energy: -1501.667 where: short stacking energy: -598.339 Base-Backbone interact. energy: 8.254 local terms energy: -562.605906 where: bonds (distance) C4'-P energy: -92.633 bonds (distance) P-C4' energy: -104.347 flat angles C4'-P-C4' energy: -120.746 flat angles P-C4'-P energy: -78.996 tors. eta vs tors. theta energy: -165.883 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2553.309990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.309990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.623595 (E_RNA) where: Base-Base interactions energy: -1813.758 where: short stacking energy: -760.711 Base-Backbone interact. energy: -1.292 local terms energy: -740.574073 where: bonds (distance) C4'-P energy: -118.823 bonds (distance) P-C4' energy: -131.339 flat angles C4'-P-C4' energy: -159.024 flat angles P-C4'-P energy: -108.583 tors. eta vs tors. theta energy: -222.805 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2567.240884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.240884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.610178 (E_RNA) where: Base-Base interactions energy: -1817.291 where: short stacking energy: -737.744 Base-Backbone interact. energy: -3.327 local terms energy: -749.992331 where: bonds (distance) C4'-P energy: -129.933 bonds (distance) P-C4' energy: -132.640 flat angles C4'-P-C4' energy: -147.383 flat angles P-C4'-P energy: -119.145 tors. eta vs tors. theta energy: -220.891 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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2473.888026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.888026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.999004 (E_RNA) where: Base-Base interactions energy: -1768.616 where: short stacking energy: -724.474 Base-Backbone interact. energy: -0.458 local terms energy: -707.924877 where: bonds (distance) C4'-P energy: -124.654 bonds (distance) P-C4' energy: -126.385 flat angles C4'-P-C4' energy: -152.844 flat angles P-C4'-P energy: -99.485 tors. eta vs tors. theta energy: -204.557 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2409.024730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.024730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.367535 (E_RNA) where: Base-Base interactions energy: -1690.067 where: short stacking energy: -702.287 Base-Backbone interact. energy: -1.646 local terms energy: -721.654243 where: bonds (distance) C4'-P energy: -130.625 bonds (distance) P-C4' energy: -114.397 flat angles C4'-P-C4' energy: -151.647 flat angles P-C4'-P energy: -104.789 tors. eta vs tors. theta energy: -220.195 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: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2366.056197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.056197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.231173 (E_RNA) where: Base-Base interactions energy: -1700.799 where: short stacking energy: -684.942 Base-Backbone interact. energy: -4.432 local terms energy: -664.000336 where: bonds (distance) C4'-P energy: -109.528 bonds (distance) P-C4' energy: -116.206 flat angles C4'-P-C4' energy: -147.057 flat angles P-C4'-P energy: -94.199 tors. eta vs tors. theta energy: -197.010 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2290.872419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.872419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.763124 (E_RNA) where: Base-Base interactions energy: -1672.301 where: short stacking energy: -667.725 Base-Backbone interact. energy: -3.481 local terms energy: -619.981541 where: bonds (distance) C4'-P energy: -97.137 bonds (distance) P-C4' energy: -106.913 flat angles C4'-P-C4' energy: -140.119 flat angles P-C4'-P energy: -88.641 tors. eta vs tors. theta energy: -187.173 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2261.081302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.081302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.673917 (E_RNA) where: Base-Base interactions energy: -1623.535 where: short stacking energy: -635.209 Base-Backbone interact. energy: 0.869 local terms energy: -644.007792 where: bonds (distance) C4'-P energy: -100.921 bonds (distance) P-C4' energy: -121.962 flat angles C4'-P-C4' energy: -142.596 flat angles P-C4'-P energy: -86.077 tors. eta vs tors. theta energy: -192.451 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: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -2201.596937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.596937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.890841 (E_RNA) where: Base-Base interactions energy: -1625.341 where: short stacking energy: -669.070 Base-Backbone interact. energy: 0.552 local terms energy: -580.102044 where: bonds (distance) C4'-P energy: -73.557 bonds (distance) P-C4' energy: -103.519 flat angles C4'-P-C4' energy: -137.142 flat angles P-C4'-P energy: -74.037 tors. eta vs tors. theta energy: -191.848 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: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -2103.873015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.873015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.901381 (E_RNA) where: Base-Base interactions energy: -1520.023 where: short stacking energy: -612.918 Base-Backbone interact. energy: -1.423 local terms energy: -591.455274 where: bonds (distance) C4'-P energy: -106.400 bonds (distance) P-C4' energy: -101.419 flat angles C4'-P-C4' energy: -108.993 flat angles P-C4'-P energy: -82.942 tors. eta vs tors. theta energy: -191.701 Dist. restrs. and SS energy: 9.028 (S_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: 231 Temperature: 1.350000 Total energy: -1993.406378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.406378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.606454 (E_RNA) where: Base-Base interactions energy: -1429.620 where: short stacking energy: -579.554 Base-Backbone interact. energy: -0.749 local terms energy: -568.237247 where: bonds (distance) C4'-P energy: -89.996 bonds (distance) P-C4' energy: -116.130 flat angles C4'-P-C4' energy: -122.115 flat angles P-C4'-P energy: -70.371 tors. eta vs tors. theta energy: -169.625 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2602.273908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.273908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.304009 (E_RNA) where: Base-Base interactions energy: -1849.593 where: short stacking energy: -760.116 Base-Backbone interact. energy: -3.618 local terms energy: -753.092722 where: bonds (distance) C4'-P energy: -131.814 bonds (distance) P-C4' energy: -140.448 flat angles C4'-P-C4' energy: -158.498 flat angles P-C4'-P energy: -105.537 tors. eta vs tors. theta energy: -216.795 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: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2512.401060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.401060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.455088 (E_RNA) where: Base-Base interactions energy: -1788.328 where: short stacking energy: -738.734 Base-Backbone interact. energy: -0.704 local terms energy: -725.423778 where: bonds (distance) C4'-P energy: -139.433 bonds (distance) P-C4' energy: -122.902 flat angles C4'-P-C4' energy: -150.963 flat angles P-C4'-P energy: -98.314 tors. eta vs tors. theta energy: -213.812 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2462.335501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.335501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.100219 (E_RNA) where: Base-Base interactions energy: -1765.000 where: short stacking energy: -719.774 Base-Backbone interact. energy: -2.277 local terms energy: -698.823937 where: bonds (distance) C4'-P energy: -123.760 bonds (distance) P-C4' energy: -112.215 flat angles C4'-P-C4' energy: -145.815 flat angles P-C4'-P energy: -103.002 tors. eta vs tors. theta energy: -214.032 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: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2438.506616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.506616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.421211 (E_RNA) where: Base-Base interactions energy: -1734.757 where: short stacking energy: -719.489 Base-Backbone interact. energy: -1.360 local terms energy: -705.304250 where: bonds (distance) C4'-P energy: -107.376 bonds (distance) P-C4' energy: -129.363 flat angles C4'-P-C4' energy: -153.304 flat angles P-C4'-P energy: -109.416 tors. eta vs tors. theta energy: -205.846 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: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2365.781817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.781817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.812472 (E_RNA) where: Base-Base interactions energy: -1715.466 where: short stacking energy: -706.233 Base-Backbone interact. energy: -0.451 local terms energy: -651.895419 where: bonds (distance) C4'-P energy: -111.404 bonds (distance) P-C4' energy: -114.131 flat angles C4'-P-C4' energy: -137.034 flat angles P-C4'-P energy: -85.575 tors. eta vs tors. theta energy: -203.751 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2323.467373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.467373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.730995 (E_RNA) where: Base-Base interactions energy: -1682.953 where: short stacking energy: -653.814 Base-Backbone interact. energy: 0.217 local terms energy: -644.995298 where: bonds (distance) C4'-P energy: -100.825 bonds (distance) P-C4' energy: -106.854 flat angles C4'-P-C4' energy: -132.384 flat angles P-C4'-P energy: -96.190 tors. eta vs tors. theta energy: -208.742 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: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2230.236241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.236241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.061848 (E_RNA) where: Base-Base interactions energy: -1609.368 where: short stacking energy: -660.030 Base-Backbone interact. energy: 1.203 local terms energy: -625.896830 where: bonds (distance) C4'-P energy: -101.290 bonds (distance) P-C4' energy: -120.265 flat angles C4'-P-C4' energy: -139.584 flat angles P-C4'-P energy: -81.920 tors. eta vs tors. theta energy: -182.838 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -2194.158082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.158082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.590579 (E_RNA) where: Base-Base interactions energy: -1603.149 where: short stacking energy: -655.838 Base-Backbone interact. energy: -4.079 local terms energy: -589.362768 where: bonds (distance) C4'-P energy: -98.824 bonds (distance) P-C4' energy: -104.556 flat angles C4'-P-C4' energy: -117.056 flat angles P-C4'-P energy: -89.823 tors. eta vs tors. theta energy: -179.105 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: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -2120.132972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.132972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.447835 (E_RNA) where: Base-Base interactions energy: -1542.665 where: short stacking energy: -641.483 Base-Backbone interact. energy: -2.459 local terms energy: -580.324105 where: bonds (distance) C4'-P energy: -111.590 bonds (distance) P-C4' energy: -90.653 flat angles C4'-P-C4' energy: -120.503 flat angles P-C4'-P energy: -73.333 tors. eta vs tors. theta energy: -184.244 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -2017.540009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.540009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.095658 (E_RNA) where: Base-Base interactions energy: -1446.482 where: short stacking energy: -576.137 Base-Backbone interact. energy: -1.817 local terms energy: -582.796418 where: bonds (distance) C4'-P energy: -96.060 bonds (distance) P-C4' energy: -87.575 flat angles C4'-P-C4' energy: -133.616 flat angles P-C4'-P energy: -87.114 tors. eta vs tors. theta energy: -178.432 Dist. restrs. and SS energy: 13.556 (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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2585.955451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.955451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.726194 (E_RNA) where: Base-Base interactions energy: -1854.292 where: short stacking energy: -750.351 Base-Backbone interact. energy: -0.993 local terms energy: -734.440888 where: bonds (distance) C4'-P energy: -132.707 bonds (distance) P-C4' energy: -124.899 flat angles C4'-P-C4' energy: -167.148 flat angles P-C4'-P energy: -98.107 tors. eta vs tors. theta energy: -211.581 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: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2499.388385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.388385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.488044 (E_RNA) where: Base-Base interactions energy: -1796.201 where: short stacking energy: -736.707 Base-Backbone interact. energy: -1.096 local terms energy: -706.191037 where: bonds (distance) C4'-P energy: -115.742 bonds (distance) P-C4' energy: -121.898 flat angles C4'-P-C4' energy: -141.589 flat angles P-C4'-P energy: -101.808 tors. eta vs tors. theta energy: -225.153 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2458.770113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.770113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.108009 (E_RNA) where: Base-Base interactions energy: -1790.962 where: short stacking energy: -717.713 Base-Backbone interact. energy: -3.163 local terms energy: -667.982894 where: bonds (distance) C4'-P energy: -130.338 bonds (distance) P-C4' energy: -110.205 flat angles C4'-P-C4' energy: -139.362 flat angles P-C4'-P energy: -79.335 tors. eta vs tors. theta energy: -208.744 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: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2419.083857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.083857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.693979 (E_RNA) where: Base-Base interactions energy: -1722.377 where: short stacking energy: -686.766 Base-Backbone interact. energy: -0.307 local terms energy: -700.010126 where: bonds (distance) C4'-P energy: -121.132 bonds (distance) P-C4' energy: -114.869 flat angles C4'-P-C4' energy: -149.499 flat angles P-C4'-P energy: -100.490 tors. eta vs tors. theta energy: -214.020 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: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2364.317199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.317199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.201436 (E_RNA) where: Base-Base interactions energy: -1714.545 where: short stacking energy: -707.347 Base-Backbone interact. energy: 0.882 local terms energy: -653.539085 where: bonds (distance) C4'-P energy: -111.270 bonds (distance) P-C4' energy: -108.235 flat angles C4'-P-C4' energy: -136.705 flat angles P-C4'-P energy: -97.755 tors. eta vs tors. theta energy: -199.574 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: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2338.384485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.384485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.496101 (E_RNA) where: Base-Base interactions energy: -1641.154 where: short stacking energy: -666.324 Base-Backbone interact. energy: -5.047 local terms energy: -694.294814 where: bonds (distance) C4'-P energy: -106.671 bonds (distance) P-C4' energy: -127.028 flat angles C4'-P-C4' energy: -140.058 flat angles P-C4'-P energy: -108.950 tors. eta vs tors. theta energy: -211.588 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2276.662699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.662699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.300352 (E_RNA) where: Base-Base interactions energy: -1631.005 where: short stacking energy: -663.787 Base-Backbone interact. energy: -0.587 local terms energy: -649.708944 where: bonds (distance) C4'-P energy: -113.239 bonds (distance) P-C4' energy: -122.682 flat angles C4'-P-C4' energy: -139.142 flat angles P-C4'-P energy: -85.283 tors. eta vs tors. theta energy: -189.362 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -2204.306923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.306923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.487713 (E_RNA) where: Base-Base interactions energy: -1585.368 where: short stacking energy: -631.159 Base-Backbone interact. energy: -1.711 local terms energy: -623.408882 where: bonds (distance) C4'-P energy: -100.811 bonds (distance) P-C4' energy: -101.826 flat angles C4'-P-C4' energy: -148.070 flat angles P-C4'-P energy: -82.843 tors. eta vs tors. theta energy: -189.859 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -2133.715829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.715829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.495733 (E_RNA) where: Base-Base interactions energy: -1546.483 where: short stacking energy: -610.934 Base-Backbone interact. energy: -1.832 local terms energy: -591.180302 where: bonds (distance) C4'-P energy: -114.069 bonds (distance) P-C4' energy: -101.309 flat angles C4'-P-C4' energy: -125.532 flat angles P-C4'-P energy: -65.376 tors. eta vs tors. theta energy: -184.895 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: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -2006.153366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.153366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.049376 (E_RNA) where: Base-Base interactions energy: -1440.044 where: short stacking energy: -580.918 Base-Backbone interact. energy: 0.935 local terms energy: -575.940660 where: bonds (distance) C4'-P energy: -93.116 bonds (distance) P-C4' energy: -124.745 flat angles C4'-P-C4' energy: -127.129 flat angles P-C4'-P energy: -70.731 tors. eta vs tors. theta energy: -160.220 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2570.562732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.562732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.493378 (E_RNA) where: Base-Base interactions energy: -1850.967 where: short stacking energy: -751.857 Base-Backbone interact. energy: -1.751 local terms energy: -722.775244 where: bonds (distance) C4'-P energy: -127.819 bonds (distance) P-C4' energy: -121.726 flat angles C4'-P-C4' energy: -154.421 flat angles P-C4'-P energy: -106.553 tors. eta vs tors. theta energy: -212.256 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2501.955441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.955441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.838705 (E_RNA) where: Base-Base interactions energy: -1788.255 where: short stacking energy: -750.858 Base-Backbone interact. energy: -1.504 local terms energy: -715.079059 where: bonds (distance) C4'-P energy: -126.249 bonds (distance) P-C4' energy: -120.657 flat angles C4'-P-C4' energy: -151.493 flat angles P-C4'-P energy: -98.459 tors. eta vs tors. theta energy: -218.222 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2457.082706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.082706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.986180 (E_RNA) where: Base-Base interactions energy: -1753.569 where: short stacking energy: -722.500 Base-Backbone interact. energy: -0.153 local terms energy: -706.264463 where: bonds (distance) C4'-P energy: -109.621 bonds (distance) P-C4' energy: -140.185 flat angles C4'-P-C4' energy: -147.585 flat angles P-C4'-P energy: -91.101 tors. eta vs tors. theta energy: -217.772 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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2408.408078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.408078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.532124 (E_RNA) where: Base-Base interactions energy: -1731.294 where: short stacking energy: -726.324 Base-Backbone interact. energy: -1.623 local terms energy: -679.614938 where: bonds (distance) C4'-P energy: -116.585 bonds (distance) P-C4' energy: -110.704 flat angles C4'-P-C4' energy: -149.603 flat angles P-C4'-P energy: -95.924 tors. eta vs tors. theta energy: -206.799 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2362.887574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.887574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.446602 (E_RNA) where: Base-Base interactions energy: -1692.842 where: short stacking energy: -698.426 Base-Backbone interact. energy: -3.200 local terms energy: -669.404787 where: bonds (distance) C4'-P energy: -105.538 bonds (distance) P-C4' energy: -126.666 flat angles C4'-P-C4' energy: -147.055 flat angles P-C4'-P energy: -91.614 tors. eta vs tors. theta energy: -198.532 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2359.139377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.139377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.914056 (E_RNA) where: Base-Base interactions energy: -1698.744 where: short stacking energy: -701.824 Base-Backbone interact. energy: 0.851 local terms energy: -665.021519 where: bonds (distance) C4'-P energy: -112.520 bonds (distance) P-C4' energy: -114.832 flat angles C4'-P-C4' energy: -138.835 flat angles P-C4'-P energy: -91.992 tors. eta vs tors. theta energy: -206.843 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: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2247.448359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.448359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.321429 (E_RNA) where: Base-Base interactions energy: -1640.955 where: short stacking energy: -675.658 Base-Backbone interact. energy: 2.570 local terms energy: -611.935885 where: bonds (distance) C4'-P energy: -99.094 bonds (distance) P-C4' energy: -106.654 flat angles C4'-P-C4' energy: -130.114 flat angles P-C4'-P energy: -83.165 tors. eta vs tors. theta energy: -192.909 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: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -2220.890964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.890964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.713155 (E_RNA) where: Base-Base interactions energy: -1612.149 where: short stacking energy: -638.973 Base-Backbone interact. energy: -1.242 local terms energy: -610.322048 where: bonds (distance) C4'-P energy: -103.320 bonds (distance) P-C4' energy: -106.724 flat angles C4'-P-C4' energy: -139.479 flat angles P-C4'-P energy: -75.614 tors. eta vs tors. theta energy: -185.185 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -2129.140994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.140994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.318336 (E_RNA) where: Base-Base interactions energy: -1538.712 where: short stacking energy: -632.927 Base-Backbone interact. energy: -1.217 local terms energy: -596.389310 where: bonds (distance) C4'-P energy: -90.751 bonds (distance) P-C4' energy: -99.454 flat angles C4'-P-C4' energy: -125.164 flat angles P-C4'-P energy: -86.658 tors. eta vs tors. theta energy: -194.362 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: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1898.383867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.383867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.167865 (E_RNA) where: Base-Base interactions energy: -1324.887 where: short stacking energy: -550.142 Base-Backbone interact. energy: -1.211 local terms energy: -586.069700 where: bonds (distance) C4'-P energy: -111.429 bonds (distance) P-C4' energy: -110.033 flat angles C4'-P-C4' energy: -110.292 flat angles P-C4'-P energy: -76.711 tors. eta vs tors. theta energy: -177.605 Dist. restrs. and SS energy: 13.784 (S_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: 235 Temperature: 0.900000 Total energy: -2590.713218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.713218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.634295 (E_RNA) where: Base-Base interactions energy: -1846.480 where: short stacking energy: -772.227 Base-Backbone interact. energy: -1.969 local terms energy: -747.185509 where: bonds (distance) C4'-P energy: -129.150 bonds (distance) P-C4' energy: -126.742 flat angles C4'-P-C4' energy: -163.057 flat angles P-C4'-P energy: -111.580 tors. eta vs tors. theta energy: -216.657 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: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2497.255246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.255246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.529094 (E_RNA) where: Base-Base interactions energy: -1777.305 where: short stacking energy: -729.443 Base-Backbone interact. energy: -0.874 local terms energy: -723.350135 where: bonds (distance) C4'-P energy: -119.607 bonds (distance) P-C4' energy: -141.710 flat angles C4'-P-C4' energy: -153.052 flat angles P-C4'-P energy: -100.829 tors. eta vs tors. theta energy: -208.152 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: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2485.711906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.711906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.855784 (E_RNA) where: Base-Base interactions energy: -1779.606 where: short stacking energy: -739.793 Base-Backbone interact. energy: 0.106 local terms energy: -709.355309 where: bonds (distance) C4'-P energy: -127.291 bonds (distance) P-C4' energy: -115.522 flat angles C4'-P-C4' energy: -148.859 flat angles P-C4'-P energy: -101.710 tors. eta vs tors. theta energy: -215.974 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2396.920469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.920469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.802403 (E_RNA) where: Base-Base interactions energy: -1735.301 where: short stacking energy: -698.933 Base-Backbone interact. energy: -2.207 local terms energy: -662.293715 where: bonds (distance) C4'-P energy: -103.939 bonds (distance) P-C4' energy: -117.509 flat angles C4'-P-C4' energy: -146.743 flat angles P-C4'-P energy: -90.352 tors. eta vs tors. theta energy: -203.750 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2362.128014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.128014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.755208 (E_RNA) where: Base-Base interactions energy: -1699.019 where: short stacking energy: -699.474 Base-Backbone interact. energy: 0.630 local terms energy: -667.366558 where: bonds (distance) C4'-P energy: -122.127 bonds (distance) P-C4' energy: -91.820 flat angles C4'-P-C4' energy: -147.774 flat angles P-C4'-P energy: -102.643 tors. eta vs tors. theta energy: -203.003 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2343.517263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.517263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.710096 (E_RNA) where: Base-Base interactions energy: -1682.759 where: short stacking energy: -693.645 Base-Backbone interact. energy: -3.400 local terms energy: -659.551443 where: bonds (distance) C4'-P energy: -112.054 bonds (distance) P-C4' energy: -106.572 flat angles C4'-P-C4' energy: -141.719 flat angles P-C4'-P energy: -85.732 tors. eta vs tors. theta energy: -213.475 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: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2243.448803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.448803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.863762 (E_RNA) where: Base-Base interactions energy: -1599.912 where: short stacking energy: -638.642 Base-Backbone interact. energy: 0.965 local terms energy: -648.916263 where: bonds (distance) C4'-P energy: -111.389 bonds (distance) P-C4' energy: -117.327 flat angles C4'-P-C4' energy: -126.785 flat angles P-C4'-P energy: -94.613 tors. eta vs tors. theta energy: -198.803 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -2232.122204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.122204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.530569 (E_RNA) where: Base-Base interactions energy: -1626.535 where: short stacking energy: -669.736 Base-Backbone interact. energy: -3.073 local terms energy: -606.922204 where: bonds (distance) C4'-P energy: -99.052 bonds (distance) P-C4' energy: -98.643 flat angles C4'-P-C4' energy: -126.663 flat angles P-C4'-P energy: -86.136 tors. eta vs tors. theta energy: -196.428 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: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -2139.133503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.133503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.939174 (E_RNA) where: Base-Base interactions energy: -1530.044 where: short stacking energy: -629.427 Base-Backbone interact. energy: 2.223 local terms energy: -615.118504 where: bonds (distance) C4'-P energy: -100.441 bonds (distance) P-C4' energy: -112.302 flat angles C4'-P-C4' energy: -135.757 flat angles P-C4'-P energy: -74.717 tors. eta vs tors. theta energy: -191.901 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: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1975.809453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.809453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.150026 (E_RNA) where: Base-Base interactions energy: -1437.023 where: short stacking energy: -584.592 Base-Backbone interact. energy: 0.469 local terms energy: -554.595668 where: bonds (distance) C4'-P energy: -74.143 bonds (distance) P-C4' energy: -96.430 flat angles C4'-P-C4' energy: -129.288 flat angles P-C4'-P energy: -79.976 tors. eta vs tors. theta energy: -174.758 Dist. restrs. and SS energy: 15.341 (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: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2569.421674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.421674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.781570 (E_RNA) where: Base-Base interactions energy: -1836.318 where: short stacking energy: -750.308 Base-Backbone interact. energy: -2.315 local terms energy: -734.148981 where: bonds (distance) C4'-P energy: -127.874 bonds (distance) P-C4' energy: -128.105 flat angles C4'-P-C4' energy: -153.794 flat angles P-C4'-P energy: -104.370 tors. eta vs tors. theta energy: -220.006 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2537.477291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.477291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.687076 (E_RNA) where: Base-Base interactions energy: -1819.193 where: short stacking energy: -749.955 Base-Backbone interact. energy: 0.369 local terms energy: -721.863617 where: bonds (distance) C4'-P energy: -141.334 bonds (distance) P-C4' energy: -117.715 flat angles C4'-P-C4' energy: -155.219 flat angles P-C4'-P energy: -100.083 tors. eta vs tors. theta energy: -207.512 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: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2448.868772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.868772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.911399 (E_RNA) where: Base-Base interactions energy: -1756.140 where: short stacking energy: -735.360 Base-Backbone interact. energy: -0.592 local terms energy: -695.180130 where: bonds (distance) C4'-P energy: -117.994 bonds (distance) P-C4' energy: -121.806 flat angles C4'-P-C4' energy: -144.522 flat angles P-C4'-P energy: -104.778 tors. eta vs tors. theta energy: -206.081 Dist. restrs. and SS energy: 3.043 (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: 236 Temperature: 1.050000 Total energy: -2419.582334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.582334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.792431 (E_RNA) where: Base-Base interactions energy: -1726.713 where: short stacking energy: -711.691 Base-Backbone interact. energy: -1.008 local terms energy: -696.072055 where: bonds (distance) C4'-P energy: -125.072 bonds (distance) P-C4' energy: -129.312 flat angles C4'-P-C4' energy: -138.380 flat angles P-C4'-P energy: -100.160 tors. eta vs tors. theta energy: -203.148 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: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2427.286904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.286904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.444281 (E_RNA) where: Base-Base interactions energy: -1747.202 where: short stacking energy: -739.071 Base-Backbone interact. energy: -3.470 local terms energy: -679.771574 where: bonds (distance) C4'-P energy: -117.999 bonds (distance) P-C4' energy: -115.823 flat angles C4'-P-C4' energy: -130.066 flat angles P-C4'-P energy: -99.255 tors. eta vs tors. theta energy: -216.628 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: 236 Temperature: 1.150000 Total energy: -2340.716117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.716117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.070388 (E_RNA) where: Base-Base interactions energy: -1710.373 where: short stacking energy: -702.328 Base-Backbone interact. energy: -3.115 local terms energy: -628.582279 where: bonds (distance) C4'-P energy: -101.406 bonds (distance) P-C4' energy: -116.199 flat angles C4'-P-C4' energy: -139.209 flat angles P-C4'-P energy: -66.437 tors. eta vs tors. theta energy: -205.332 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2302.060493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.060493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.504377 (E_RNA) where: Base-Base interactions energy: -1673.767 where: short stacking energy: -689.468 Base-Backbone interact. energy: 8.626 local terms energy: -640.362972 where: bonds (distance) C4'-P energy: -118.821 bonds (distance) P-C4' energy: -108.118 flat angles C4'-P-C4' energy: -134.055 flat angles P-C4'-P energy: -69.372 tors. eta vs tors. theta energy: -209.997 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -2186.528834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.528834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.802181 (E_RNA) where: Base-Base interactions energy: -1579.499 where: short stacking energy: -636.265 Base-Backbone interact. energy: 0.518 local terms energy: -611.820961 where: bonds (distance) C4'-P energy: -105.597 bonds (distance) P-C4' energy: -102.344 flat angles C4'-P-C4' energy: -127.672 flat angles P-C4'-P energy: -84.100 tors. eta vs tors. theta energy: -192.108 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: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -2143.380088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.380088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.568049 (E_RNA) where: Base-Base interactions energy: -1546.058 where: short stacking energy: -623.305 Base-Backbone interact. energy: -0.651 local terms energy: -598.859267 where: bonds (distance) C4'-P energy: -97.618 bonds (distance) P-C4' energy: -101.622 flat angles C4'-P-C4' energy: -129.663 flat angles P-C4'-P energy: -79.440 tors. eta vs tors. theta energy: -190.516 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: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1929.492731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.492731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.827390 (E_RNA) where: Base-Base interactions energy: -1394.927 where: short stacking energy: -562.719 Base-Backbone interact. energy: 1.607 local terms energy: -550.506811 where: bonds (distance) C4'-P energy: -96.502 bonds (distance) P-C4' energy: -82.131 flat angles C4'-P-C4' energy: -125.351 flat angles P-C4'-P energy: -64.669 tors. eta vs tors. theta energy: -181.853 Dist. restrs. and SS energy: 14.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2572.000114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.000114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.632371 (E_RNA) where: Base-Base interactions energy: -1844.470 where: short stacking energy: -751.311 Base-Backbone interact. energy: -3.706 local terms energy: -728.456605 where: bonds (distance) C4'-P energy: -134.707 bonds (distance) P-C4' energy: -119.608 flat angles C4'-P-C4' energy: -158.050 flat angles P-C4'-P energy: -107.982 tors. eta vs tors. theta energy: -208.109 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: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2539.488191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.488191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.586564 (E_RNA) where: Base-Base interactions energy: -1833.796 where: short stacking energy: -744.073 Base-Backbone interact. energy: -2.680 local terms energy: -705.111086 where: bonds (distance) C4'-P energy: -113.834 bonds (distance) P-C4' energy: -127.192 flat angles C4'-P-C4' energy: -162.018 flat angles P-C4'-P energy: -95.466 tors. eta vs tors. theta energy: -206.602 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2478.896952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.896952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.002874 (E_RNA) where: Base-Base interactions energy: -1765.463 where: short stacking energy: -734.539 Base-Backbone interact. energy: -2.039 local terms energy: -716.500670 where: bonds (distance) C4'-P energy: -119.131 bonds (distance) P-C4' energy: -134.729 flat angles C4'-P-C4' energy: -149.713 flat angles P-C4'-P energy: -98.138 tors. eta vs tors. theta energy: -214.790 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: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2425.237836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.237836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.946636 (E_RNA) where: Base-Base interactions energy: -1713.513 where: short stacking energy: -696.830 Base-Backbone interact. energy: -1.140 local terms energy: -714.292931 where: bonds (distance) C4'-P energy: -122.144 bonds (distance) P-C4' energy: -119.157 flat angles C4'-P-C4' energy: -154.690 flat angles P-C4'-P energy: -102.867 tors. eta vs tors. theta energy: -215.434 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2417.968800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.968800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.846286 (E_RNA) where: Base-Base interactions energy: -1742.434 where: short stacking energy: -718.150 Base-Backbone interact. energy: -2.419 local terms energy: -674.992661 where: bonds (distance) C4'-P energy: -106.216 bonds (distance) P-C4' energy: -114.930 flat angles C4'-P-C4' energy: -149.171 flat angles P-C4'-P energy: -87.404 tors. eta vs tors. theta energy: -217.271 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2330.133835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.133835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.542870 (E_RNA) where: Base-Base interactions energy: -1695.976 where: short stacking energy: -686.125 Base-Backbone interact. energy: -2.164 local terms energy: -634.402821 where: bonds (distance) C4'-P energy: -98.099 bonds (distance) P-C4' energy: -117.455 flat angles C4'-P-C4' energy: -123.607 flat angles P-C4'-P energy: -93.122 tors. eta vs tors. theta energy: -202.120 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: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2259.834741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.834741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.036760 (E_RNA) where: Base-Base interactions energy: -1632.560 where: short stacking energy: -694.005 Base-Backbone interact. energy: -1.986 local terms energy: -629.490655 where: bonds (distance) C4'-P energy: -102.955 bonds (distance) P-C4' energy: -99.722 flat angles C4'-P-C4' energy: -138.389 flat angles P-C4'-P energy: -85.766 tors. eta vs tors. theta energy: -202.659 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -2200.465950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.465950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.311737 (E_RNA) where: Base-Base interactions energy: -1592.052 where: short stacking energy: -641.043 Base-Backbone interact. energy: -0.704 local terms energy: -611.556448 where: bonds (distance) C4'-P energy: -110.441 bonds (distance) P-C4' energy: -99.948 flat angles C4'-P-C4' energy: -118.954 flat angles P-C4'-P energy: -86.076 tors. eta vs tors. theta energy: -196.137 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: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -2104.812667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.812667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.319258 (E_RNA) where: Base-Base interactions energy: -1509.714 where: short stacking energy: -629.756 Base-Backbone interact. energy: -0.977 local terms energy: -601.628372 where: bonds (distance) C4'-P energy: -109.938 bonds (distance) P-C4' energy: -106.884 flat angles C4'-P-C4' energy: -127.301 flat angles P-C4'-P energy: -75.673 tors. eta vs tors. theta energy: -181.832 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1924.058811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.058811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.358066 (E_RNA) where: Base-Base interactions energy: -1398.588 where: short stacking energy: -555.569 Base-Backbone interact. energy: -1.314 local terms energy: -535.455349 where: bonds (distance) C4'-P energy: -89.301 bonds (distance) P-C4' energy: -100.395 flat angles C4'-P-C4' energy: -117.712 flat angles P-C4'-P energy: -72.430 tors. eta vs tors. theta energy: -155.617 Dist. restrs. and SS energy: 11.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2590.618529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.618529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.228084 (E_RNA) where: Base-Base interactions energy: -1886.692 where: short stacking energy: -763.413 Base-Backbone interact. energy: -1.127 local terms energy: -705.408152 where: bonds (distance) C4'-P energy: -108.725 bonds (distance) P-C4' energy: -125.302 flat angles C4'-P-C4' energy: -147.040 flat angles P-C4'-P energy: -112.485 tors. eta vs tors. theta energy: -211.856 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2514.853650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.853650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.179719 (E_RNA) where: Base-Base interactions energy: -1818.897 where: short stacking energy: -730.617 Base-Backbone interact. energy: -1.970 local terms energy: -697.312869 where: bonds (distance) C4'-P energy: -128.606 bonds (distance) P-C4' energy: -124.477 flat angles C4'-P-C4' energy: -147.963 flat angles P-C4'-P energy: -94.265 tors. eta vs tors. theta energy: -202.002 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: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2454.753702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.753702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.993668 (E_RNA) where: Base-Base interactions energy: -1745.790 where: short stacking energy: -710.347 Base-Backbone interact. energy: -1.656 local terms energy: -710.547385 where: bonds (distance) C4'-P energy: -127.522 bonds (distance) P-C4' energy: -121.753 flat angles C4'-P-C4' energy: -149.172 flat angles P-C4'-P energy: -104.442 tors. eta vs tors. theta energy: -207.658 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2422.875093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.875093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.674372 (E_RNA) where: Base-Base interactions energy: -1706.033 where: short stacking energy: -702.918 Base-Backbone interact. energy: 1.090 local terms energy: -720.730850 where: bonds (distance) C4'-P energy: -125.609 bonds (distance) P-C4' energy: -133.131 flat angles C4'-P-C4' energy: -153.751 flat angles P-C4'-P energy: -94.332 tors. eta vs tors. theta energy: -213.908 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2345.613466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.613466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.113422 (E_RNA) where: Base-Base interactions energy: -1702.797 where: short stacking energy: -705.593 Base-Backbone interact. energy: -2.305 local terms energy: -645.010491 where: bonds (distance) C4'-P energy: -125.213 bonds (distance) P-C4' energy: -101.672 flat angles C4'-P-C4' energy: -140.431 flat angles P-C4'-P energy: -83.049 tors. eta vs tors. theta energy: -194.645 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2302.508904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.508904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.193279 (E_RNA) where: Base-Base interactions energy: -1666.858 where: short stacking energy: -690.367 Base-Backbone interact. energy: -0.314 local terms energy: -638.021132 where: bonds (distance) C4'-P energy: -106.208 bonds (distance) P-C4' energy: -107.195 flat angles C4'-P-C4' energy: -129.429 flat angles P-C4'-P energy: -93.777 tors. eta vs tors. theta energy: -201.412 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2241.892559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.892559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.277517 (E_RNA) where: Base-Base interactions energy: -1607.346 where: short stacking energy: -645.832 Base-Backbone interact. energy: -3.450 local terms energy: -633.481648 where: bonds (distance) C4'-P energy: -104.350 bonds (distance) P-C4' energy: -114.135 flat angles C4'-P-C4' energy: -126.123 flat angles P-C4'-P energy: -90.748 tors. eta vs tors. theta energy: -198.125 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -2186.321613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.321613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.787541 (E_RNA) where: Base-Base interactions energy: -1607.747 where: short stacking energy: -641.572 Base-Backbone interact. energy: -0.952 local terms energy: -583.088795 where: bonds (distance) C4'-P energy: -120.255 bonds (distance) P-C4' energy: -94.947 flat angles C4'-P-C4' energy: -115.976 flat angles P-C4'-P energy: -69.597 tors. eta vs tors. theta energy: -182.314 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: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -2137.411962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.411962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.526827 (E_RNA) where: Base-Base interactions energy: -1524.212 where: short stacking energy: -644.643 Base-Backbone interact. energy: -0.563 local terms energy: -617.751943 where: bonds (distance) C4'-P energy: -109.592 bonds (distance) P-C4' energy: -116.483 flat angles C4'-P-C4' energy: -135.319 flat angles P-C4'-P energy: -76.276 tors. eta vs tors. theta energy: -180.082 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1989.156704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.156704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.563927 (E_RNA) where: Base-Base interactions energy: -1434.357 where: short stacking energy: -568.691 Base-Backbone interact. energy: -3.910 local terms energy: -565.296897 where: bonds (distance) C4'-P energy: -94.989 bonds (distance) P-C4' energy: -96.039 flat angles C4'-P-C4' energy: -126.814 flat angles P-C4'-P energy: -83.262 tors. eta vs tors. theta energy: -164.193 Dist. restrs. and SS energy: 14.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2605.115705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.115705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.367018 (E_RNA) where: Base-Base interactions energy: -1882.473 where: short stacking energy: -759.815 Base-Backbone interact. energy: -3.404 local terms energy: -720.490747 where: bonds (distance) C4'-P energy: -129.042 bonds (distance) P-C4' energy: -136.065 flat angles C4'-P-C4' energy: -150.204 flat angles P-C4'-P energy: -86.696 tors. eta vs tors. theta energy: -218.484 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2501.149491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.149491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.264190 (E_RNA) where: Base-Base interactions energy: -1804.774 where: short stacking energy: -736.279 Base-Backbone interact. energy: -4.066 local terms energy: -695.424394 where: bonds (distance) C4'-P energy: -132.894 bonds (distance) P-C4' energy: -116.507 flat angles C4'-P-C4' energy: -144.302 flat angles P-C4'-P energy: -96.053 tors. eta vs tors. theta energy: -205.667 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: 239 Temperature: 1.000000 Total energy: -2434.763899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.763899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.304937 (E_RNA) where: Base-Base interactions energy: -1766.172 where: short stacking energy: -738.060 Base-Backbone interact. energy: -1.381 local terms energy: -672.751881 where: bonds (distance) C4'-P energy: -119.892 bonds (distance) P-C4' energy: -104.192 flat angles C4'-P-C4' energy: -146.273 flat angles P-C4'-P energy: -90.959 tors. eta vs tors. theta energy: -211.435 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2413.868885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.868885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.580692 (E_RNA) where: Base-Base interactions energy: -1733.199 where: short stacking energy: -724.641 Base-Backbone interact. energy: 0.897 local terms energy: -685.279326 where: bonds (distance) C4'-P energy: -110.617 bonds (distance) P-C4' energy: -124.474 flat angles C4'-P-C4' energy: -140.771 flat angles P-C4'-P energy: -92.940 tors. eta vs tors. theta energy: -216.477 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2394.550684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.550684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.958648 (E_RNA) where: Base-Base interactions energy: -1721.438 where: short stacking energy: -696.614 Base-Backbone interact. energy: -0.722 local terms energy: -674.798569 where: bonds (distance) C4'-P energy: -123.804 bonds (distance) P-C4' energy: -115.634 flat angles C4'-P-C4' energy: -130.212 flat angles P-C4'-P energy: -91.005 tors. eta vs tors. theta energy: -214.144 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2314.668241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.668241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.819292 (E_RNA) where: Base-Base interactions energy: -1680.344 where: short stacking energy: -683.070 Base-Backbone interact. energy: -2.814 local terms energy: -634.661234 where: bonds (distance) C4'-P energy: -97.565 bonds (distance) P-C4' energy: -120.827 flat angles C4'-P-C4' energy: -134.681 flat angles P-C4'-P energy: -83.702 tors. eta vs tors. theta energy: -197.886 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: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2289.357375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.357375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.627988 (E_RNA) where: Base-Base interactions energy: -1664.728 where: short stacking energy: -685.612 Base-Backbone interact. energy: -1.691 local terms energy: -626.209223 where: bonds (distance) C4'-P energy: -95.829 bonds (distance) P-C4' energy: -103.762 flat angles C4'-P-C4' energy: -137.404 flat angles P-C4'-P energy: -80.345 tors. eta vs tors. theta energy: -208.869 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: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -2250.169141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.169141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.285184 (E_RNA) where: Base-Base interactions energy: -1618.637 where: short stacking energy: -639.309 Base-Backbone interact. energy: -1.534 local terms energy: -634.114095 where: bonds (distance) C4'-P energy: -98.662 bonds (distance) P-C4' energy: -125.034 flat angles C4'-P-C4' energy: -131.621 flat angles P-C4'-P energy: -79.522 tors. eta vs tors. theta energy: -199.274 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -2126.091761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.091761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.222943 (E_RNA) where: Base-Base interactions energy: -1555.472 where: short stacking energy: -623.898 Base-Backbone interact. energy: -0.972 local terms energy: -577.779055 where: bonds (distance) C4'-P energy: -93.491 bonds (distance) P-C4' energy: -80.709 flat angles C4'-P-C4' energy: -133.385 flat angles P-C4'-P energy: -90.899 tors. eta vs tors. theta energy: -179.294 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: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1967.176882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.176882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.628503 (E_RNA) where: Base-Base interactions energy: -1409.811 where: short stacking energy: -583.989 Base-Backbone interact. energy: 4.166 local terms energy: -575.982892 where: bonds (distance) C4'-P energy: -116.923 bonds (distance) P-C4' energy: -88.206 flat angles C4'-P-C4' energy: -128.400 flat angles P-C4'-P energy: -76.236 tors. eta vs tors. theta energy: -166.219 Dist. restrs. and SS energy: 14.452 (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: 240 Temperature: 0.900000 Total energy: -2572.793288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.793288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.504516 (E_RNA) where: Base-Base interactions energy: -1854.026 where: short stacking energy: -757.598 Base-Backbone interact. energy: -3.959 local terms energy: -717.519669 where: bonds (distance) C4'-P energy: -128.982 bonds (distance) P-C4' energy: -131.212 flat angles C4'-P-C4' energy: -147.855 flat angles P-C4'-P energy: -102.568 tors. eta vs tors. theta energy: -206.904 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: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2529.384578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.384578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.179447 (E_RNA) where: Base-Base interactions energy: -1826.548 where: short stacking energy: -752.647 Base-Backbone interact. energy: -1.873 local terms energy: -703.758487 where: bonds (distance) C4'-P energy: -115.233 bonds (distance) P-C4' energy: -128.679 flat angles C4'-P-C4' energy: -152.878 flat angles P-C4'-P energy: -100.481 tors. eta vs tors. theta energy: -206.488 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: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2458.846857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.846857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.562356 (E_RNA) where: Base-Base interactions energy: -1753.743 where: short stacking energy: -754.638 Base-Backbone interact. energy: -1.063 local terms energy: -706.755873 where: bonds (distance) C4'-P energy: -103.696 bonds (distance) P-C4' energy: -126.064 flat angles C4'-P-C4' energy: -159.756 flat angles P-C4'-P energy: -97.412 tors. eta vs tors. theta energy: -219.827 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2419.778538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.778538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.396123 (E_RNA) where: Base-Base interactions energy: -1744.257 where: short stacking energy: -728.819 Base-Backbone interact. energy: -1.272 local terms energy: -678.867274 where: bonds (distance) C4'-P energy: -101.444 bonds (distance) P-C4' energy: -118.771 flat angles C4'-P-C4' energy: -152.465 flat angles P-C4'-P energy: -100.717 tors. eta vs tors. theta energy: -205.470 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2416.856793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.856793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.080550 (E_RNA) where: Base-Base interactions energy: -1739.702 where: short stacking energy: -724.697 Base-Backbone interact. energy: -5.395 local terms energy: -677.983387 where: bonds (distance) C4'-P energy: -118.406 bonds (distance) P-C4' energy: -107.633 flat angles C4'-P-C4' energy: -145.888 flat angles P-C4'-P energy: -87.602 tors. eta vs tors. theta energy: -218.454 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2296.989885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.989885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.669809 (E_RNA) where: Base-Base interactions energy: -1648.066 where: short stacking energy: -678.219 Base-Backbone interact. energy: -1.410 local terms energy: -651.193752 where: bonds (distance) C4'-P energy: -123.135 bonds (distance) P-C4' energy: -110.318 flat angles C4'-P-C4' energy: -135.676 flat angles P-C4'-P energy: -86.041 tors. eta vs tors. theta energy: -196.023 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: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2219.326264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.326264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.761920 (E_RNA) where: Base-Base interactions energy: -1583.367 where: short stacking energy: -630.308 Base-Backbone interact. energy: -1.167 local terms energy: -639.228141 where: bonds (distance) C4'-P energy: -117.385 bonds (distance) P-C4' energy: -120.477 flat angles C4'-P-C4' energy: -126.975 flat angles P-C4'-P energy: -85.289 tors. eta vs tors. theta energy: -189.103 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: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -2217.852789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.852789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.721067 (E_RNA) where: Base-Base interactions energy: -1612.743 where: short stacking energy: -659.772 Base-Backbone interact. energy: -1.035 local terms energy: -608.943309 where: bonds (distance) C4'-P energy: -79.667 bonds (distance) P-C4' energy: -117.187 flat angles C4'-P-C4' energy: -141.574 flat angles P-C4'-P energy: -84.051 tors. eta vs tors. theta energy: -186.465 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -2117.471585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.471585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.758414 (E_RNA) where: Base-Base interactions energy: -1528.025 where: short stacking energy: -625.080 Base-Backbone interact. energy: 2.789 local terms energy: -604.521808 where: bonds (distance) C4'-P energy: -110.683 bonds (distance) P-C4' energy: -117.756 flat angles C4'-P-C4' energy: -121.018 flat angles P-C4'-P energy: -75.991 tors. eta vs tors. theta energy: -179.074 Dist. restrs. and SS energy: 12.287 (S_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: 240 Temperature: 1.350000 Total energy: -1981.184621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.184621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.853236 (E_RNA) where: Base-Base interactions energy: -1455.286 where: short stacking energy: -594.232 Base-Backbone interact. energy: -0.784 local terms energy: -537.783641 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -104.357 flat angles C4'-P-C4' energy: -112.508 flat angles P-C4'-P energy: -64.079 tors. eta vs tors. theta energy: -191.975 Dist. restrs. and SS energy: 12.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2588.720618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.720618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.809263 (E_RNA) where: Base-Base interactions energy: -1833.140 where: short stacking energy: -757.289 Base-Backbone interact. energy: -3.812 local terms energy: -752.857259 where: bonds (distance) C4'-P energy: -129.883 bonds (distance) P-C4' energy: -141.683 flat angles C4'-P-C4' energy: -146.745 flat angles P-C4'-P energy: -110.821 tors. eta vs tors. theta energy: -223.725 Dist. restrs. and SS energy: 1.089 (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: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2543.645394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.645394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.180759 (E_RNA) where: Base-Base interactions energy: -1829.650 where: short stacking energy: -763.227 Base-Backbone interact. energy: 1.748 local terms energy: -718.278635 where: bonds (distance) C4'-P energy: -131.268 bonds (distance) P-C4' energy: -123.500 flat angles C4'-P-C4' energy: -147.182 flat angles P-C4'-P energy: -102.840 tors. eta vs tors. theta energy: -213.489 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: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2436.012061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.012061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.449305 (E_RNA) where: Base-Base interactions energy: -1721.803 where: short stacking energy: -696.835 Base-Backbone interact. energy: -0.476 local terms energy: -716.170134 where: bonds (distance) C4'-P energy: -124.190 bonds (distance) P-C4' energy: -126.005 flat angles C4'-P-C4' energy: -150.189 flat angles P-C4'-P energy: -103.472 tors. eta vs tors. theta energy: -212.315 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2394.001302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.001302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.806922 (E_RNA) where: Base-Base interactions energy: -1718.780 where: short stacking energy: -691.989 Base-Backbone interact. energy: -3.467 local terms energy: -678.559424 where: bonds (distance) C4'-P energy: -120.408 bonds (distance) P-C4' energy: -130.126 flat angles C4'-P-C4' energy: -146.825 flat angles P-C4'-P energy: -80.808 tors. eta vs tors. theta energy: -200.393 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2369.439611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.439611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.092738 (E_RNA) where: Base-Base interactions energy: -1679.863 where: short stacking energy: -686.982 Base-Backbone interact. energy: -0.571 local terms energy: -691.658475 where: bonds (distance) C4'-P energy: -112.064 bonds (distance) P-C4' energy: -125.763 flat angles C4'-P-C4' energy: -143.985 flat angles P-C4'-P energy: -108.288 tors. eta vs tors. theta energy: -201.559 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: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2322.959947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.959947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.157153 (E_RNA) where: Base-Base interactions energy: -1676.446 where: short stacking energy: -697.465 Base-Backbone interact. energy: 5.342 local terms energy: -655.053059 where: bonds (distance) C4'-P energy: -102.694 bonds (distance) P-C4' energy: -119.762 flat angles C4'-P-C4' energy: -139.334 flat angles P-C4'-P energy: -85.184 tors. eta vs tors. theta energy: -208.078 Dist. restrs. and SS energy: 3.197 (S_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: 241 Temperature: 1.200000 Total energy: -2262.091454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.091454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.708590 (E_RNA) where: Base-Base interactions energy: -1649.714 where: short stacking energy: -685.819 Base-Backbone interact. energy: -4.676 local terms energy: -611.318521 where: bonds (distance) C4'-P energy: -106.372 bonds (distance) P-C4' energy: -105.405 flat angles C4'-P-C4' energy: -120.350 flat angles P-C4'-P energy: -82.168 tors. eta vs tors. theta energy: -197.024 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -2228.903830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.903830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.586371 (E_RNA) where: Base-Base interactions energy: -1639.923 where: short stacking energy: -676.418 Base-Backbone interact. energy: -2.196 local terms energy: -590.467995 where: bonds (distance) C4'-P energy: -86.594 bonds (distance) P-C4' energy: -92.934 flat angles C4'-P-C4' energy: -137.241 flat angles P-C4'-P energy: -77.521 tors. eta vs tors. theta energy: -196.177 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: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -2094.953678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.953678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.348028 (E_RNA) where: Base-Base interactions energy: -1520.587 where: short stacking energy: -633.601 Base-Backbone interact. energy: -2.185 local terms energy: -576.576152 where: bonds (distance) C4'-P energy: -93.345 bonds (distance) P-C4' energy: -92.074 flat angles C4'-P-C4' energy: -135.290 flat angles P-C4'-P energy: -74.056 tors. eta vs tors. theta energy: -181.811 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: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -2012.909423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.909423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.627918 (E_RNA) where: Base-Base interactions energy: -1467.936 where: short stacking energy: -594.286 Base-Backbone interact. energy: -1.353 local terms energy: -556.338552 where: bonds (distance) C4'-P energy: -87.579 bonds (distance) P-C4' energy: -109.654 flat angles C4'-P-C4' energy: -118.262 flat angles P-C4'-P energy: -71.144 tors. eta vs tors. theta energy: -169.700 Dist. restrs. and SS energy: 12.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2569.482355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.482355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.159245 (E_RNA) where: Base-Base interactions energy: -1821.951 where: short stacking energy: -755.156 Base-Backbone interact. energy: -2.923 local terms energy: -749.285027 where: bonds (distance) C4'-P energy: -127.763 bonds (distance) P-C4' energy: -127.263 flat angles C4'-P-C4' energy: -160.453 flat angles P-C4'-P energy: -110.192 tors. eta vs tors. theta energy: -223.613 Dist. restrs. and SS energy: 4.677 (S_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: 242 Temperature: 0.950000 Total energy: -2567.967714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.967714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.770017 (E_RNA) where: Base-Base interactions energy: -1838.652 where: short stacking energy: -747.004 Base-Backbone interact. energy: -2.322 local terms energy: -731.795673 where: bonds (distance) C4'-P energy: -125.181 bonds (distance) P-C4' energy: -127.812 flat angles C4'-P-C4' energy: -155.146 flat angles P-C4'-P energy: -100.094 tors. eta vs tors. theta energy: -223.563 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2431.071789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.071789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.608756 (E_RNA) where: Base-Base interactions energy: -1732.228 where: short stacking energy: -722.984 Base-Backbone interact. energy: 0.409 local terms energy: -702.789744 where: bonds (distance) C4'-P energy: -119.911 bonds (distance) P-C4' energy: -118.828 flat angles C4'-P-C4' energy: -146.988 flat angles P-C4'-P energy: -103.698 tors. eta vs tors. theta energy: -213.365 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2425.354566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.354566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.791520 (E_RNA) where: Base-Base interactions energy: -1740.364 where: short stacking energy: -716.534 Base-Backbone interact. energy: -2.863 local terms energy: -684.564920 where: bonds (distance) C4'-P energy: -112.091 bonds (distance) P-C4' energy: -126.266 flat angles C4'-P-C4' energy: -153.027 flat angles P-C4'-P energy: -86.031 tors. eta vs tors. theta energy: -207.150 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2375.431469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.431469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.855742 (E_RNA) where: Base-Base interactions energy: -1714.381 where: short stacking energy: -693.568 Base-Backbone interact. energy: -4.362 local terms energy: -660.113024 where: bonds (distance) C4'-P energy: -100.461 bonds (distance) P-C4' energy: -121.407 flat angles C4'-P-C4' energy: -140.225 flat angles P-C4'-P energy: -92.313 tors. eta vs tors. theta energy: -205.706 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2303.571202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.571202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.771263 (E_RNA) where: Base-Base interactions energy: -1641.945 where: short stacking energy: -669.543 Base-Backbone interact. energy: -2.870 local terms energy: -661.955564 where: bonds (distance) C4'-P energy: -129.787 bonds (distance) P-C4' energy: -122.184 flat angles C4'-P-C4' energy: -123.670 flat angles P-C4'-P energy: -81.955 tors. eta vs tors. theta energy: -204.360 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: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2279.639373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.639373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.592812 (E_RNA) where: Base-Base interactions energy: -1650.408 where: short stacking energy: -671.092 Base-Backbone interact. energy: -3.507 local terms energy: -628.678321 where: bonds (distance) C4'-P energy: -105.002 bonds (distance) P-C4' energy: -97.470 flat angles C4'-P-C4' energy: -141.536 flat angles P-C4'-P energy: -85.405 tors. eta vs tors. theta energy: -199.265 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -2232.301098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.301098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.866185 (E_RNA) where: Base-Base interactions energy: -1617.564 where: short stacking energy: -646.165 Base-Backbone interact. energy: -3.087 local terms energy: -616.214606 where: bonds (distance) C4'-P energy: -105.314 bonds (distance) P-C4' energy: -113.656 flat angles C4'-P-C4' energy: -125.014 flat angles P-C4'-P energy: -83.591 tors. eta vs tors. theta energy: -188.639 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -2075.677341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.677341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.541434 (E_RNA) where: Base-Base interactions energy: -1483.629 where: short stacking energy: -608.475 Base-Backbone interact. energy: -1.178 local terms energy: -597.734770 where: bonds (distance) C4'-P energy: -116.996 bonds (distance) P-C4' energy: -91.626 flat angles C4'-P-C4' energy: -128.304 flat angles P-C4'-P energy: -75.445 tors. eta vs tors. theta energy: -185.363 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1995.040963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.040963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.127196 (E_RNA) where: Base-Base interactions energy: -1445.517 where: short stacking energy: -604.279 Base-Backbone interact. energy: -1.390 local terms energy: -564.220075 where: bonds (distance) C4'-P energy: -80.874 bonds (distance) P-C4' energy: -98.402 flat angles C4'-P-C4' energy: -139.217 flat angles P-C4'-P energy: -74.210 tors. eta vs tors. theta energy: -171.517 Dist. restrs. and SS energy: 16.086 (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: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2576.590678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.590678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.316392 (E_RNA) where: Base-Base interactions energy: -1834.723 where: short stacking energy: -743.987 Base-Backbone interact. energy: -3.865 local terms energy: -740.728401 where: bonds (distance) C4'-P energy: -137.823 bonds (distance) P-C4' energy: -131.115 flat angles C4'-P-C4' energy: -151.527 flat angles P-C4'-P energy: -107.909 tors. eta vs tors. theta energy: -212.355 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: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2544.768460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.768460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.564419 (E_RNA) where: Base-Base interactions energy: -1849.655 where: short stacking energy: -754.965 Base-Backbone interact. energy: -1.928 local terms energy: -694.980888 where: bonds (distance) C4'-P energy: -114.155 bonds (distance) P-C4' energy: -123.484 flat angles C4'-P-C4' energy: -148.012 flat angles P-C4'-P energy: -87.422 tors. eta vs tors. theta energy: -221.908 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2454.568990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.568990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.605360 (E_RNA) where: Base-Base interactions energy: -1757.331 where: short stacking energy: -725.113 Base-Backbone interact. energy: -0.772 local terms energy: -699.502656 where: bonds (distance) C4'-P energy: -120.210 bonds (distance) P-C4' energy: -131.861 flat angles C4'-P-C4' energy: -144.466 flat angles P-C4'-P energy: -92.207 tors. eta vs tors. theta energy: -210.758 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2421.384152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.384152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.116120 (E_RNA) where: Base-Base interactions energy: -1752.005 where: short stacking energy: -709.834 Base-Backbone interact. energy: -0.873 local terms energy: -674.238001 where: bonds (distance) C4'-P energy: -130.179 bonds (distance) P-C4' energy: -112.724 flat angles C4'-P-C4' energy: -130.056 flat angles P-C4'-P energy: -97.642 tors. eta vs tors. theta energy: -203.637 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2373.034992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.034992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.492754 (E_RNA) where: Base-Base interactions energy: -1689.375 where: short stacking energy: -691.071 Base-Backbone interact. energy: -0.483 local terms energy: -685.634381 where: bonds (distance) C4'-P energy: -116.503 bonds (distance) P-C4' energy: -122.701 flat angles C4'-P-C4' energy: -137.808 flat angles P-C4'-P energy: -107.925 tors. eta vs tors. theta energy: -200.697 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2292.006978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.006978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.279210 (E_RNA) where: Base-Base interactions energy: -1640.867 where: short stacking energy: -666.484 Base-Backbone interact. energy: -0.029 local terms energy: -655.383304 where: bonds (distance) C4'-P energy: -108.121 bonds (distance) P-C4' energy: -112.817 flat angles C4'-P-C4' energy: -150.551 flat angles P-C4'-P energy: -80.115 tors. eta vs tors. theta energy: -203.779 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: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2265.204563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.204563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.685570 (E_RNA) where: Base-Base interactions energy: -1616.648 where: short stacking energy: -666.775 Base-Backbone interact. energy: -2.756 local terms energy: -650.281243 where: bonds (distance) C4'-P energy: -99.101 bonds (distance) P-C4' energy: -109.225 flat angles C4'-P-C4' energy: -140.624 flat angles P-C4'-P energy: -97.164 tors. eta vs tors. theta energy: -204.167 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -2211.818381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.818381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.799639 (E_RNA) where: Base-Base interactions energy: -1634.631 where: short stacking energy: -670.378 Base-Backbone interact. energy: -3.147 local terms energy: -578.021098 where: bonds (distance) C4'-P energy: -100.625 bonds (distance) P-C4' energy: -91.007 flat angles C4'-P-C4' energy: -114.926 flat angles P-C4'-P energy: -75.445 tors. eta vs tors. theta energy: -196.018 Dist. restrs. and SS energy: 3.981 (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: 243 Temperature: 1.300000 Total energy: -2104.141040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.141040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.553824 (E_RNA) where: Base-Base interactions energy: -1558.164 where: short stacking energy: -625.108 Base-Backbone interact. energy: 3.345 local terms energy: -556.735170 where: bonds (distance) C4'-P energy: -100.862 bonds (distance) P-C4' energy: -76.344 flat angles C4'-P-C4' energy: -134.021 flat angles P-C4'-P energy: -64.859 tors. eta vs tors. theta energy: -180.649 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: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1996.416665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.416665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.128506 (E_RNA) where: Base-Base interactions energy: -1477.388 where: short stacking energy: -591.602 Base-Backbone interact. energy: 5.015 local terms energy: -534.755033 where: bonds (distance) C4'-P energy: -94.155 bonds (distance) P-C4' energy: -92.608 flat angles C4'-P-C4' energy: -116.508 flat angles P-C4'-P energy: -70.541 tors. eta vs tors. theta energy: -160.943 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2591.641612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.641612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.698840 (E_RNA) where: Base-Base interactions energy: -1863.330 where: short stacking energy: -771.279 Base-Backbone interact. energy: -4.059 local terms energy: -726.309775 where: bonds (distance) C4'-P energy: -134.912 bonds (distance) P-C4' energy: -125.716 flat angles C4'-P-C4' energy: -148.293 flat angles P-C4'-P energy: -101.310 tors. eta vs tors. theta energy: -216.079 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2532.684902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.684902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.050379 (E_RNA) where: Base-Base interactions energy: -1835.129 where: short stacking energy: -747.169 Base-Backbone interact. energy: -2.806 local terms energy: -696.115826 where: bonds (distance) C4'-P energy: -126.842 bonds (distance) P-C4' energy: -119.146 flat angles C4'-P-C4' energy: -154.170 flat angles P-C4'-P energy: -83.672 tors. eta vs tors. theta energy: -212.287 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2465.309273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.309273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.385421 (E_RNA) where: Base-Base interactions energy: -1739.908 where: short stacking energy: -726.350 Base-Backbone interact. energy: -2.476 local terms energy: -727.000691 where: bonds (distance) C4'-P energy: -118.100 bonds (distance) P-C4' energy: -137.610 flat angles C4'-P-C4' energy: -154.149 flat angles P-C4'-P energy: -98.625 tors. eta vs tors. theta energy: -218.516 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2418.598679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.598679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.062297 (E_RNA) where: Base-Base interactions energy: -1742.150 where: short stacking energy: -721.722 Base-Backbone interact. energy: -1.525 local terms energy: -678.387151 where: bonds (distance) C4'-P energy: -110.906 bonds (distance) P-C4' energy: -103.158 flat angles C4'-P-C4' energy: -144.743 flat angles P-C4'-P energy: -107.960 tors. eta vs tors. theta energy: -211.621 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: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2362.826714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.826714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.131067 (E_RNA) where: Base-Base interactions energy: -1700.999 where: short stacking energy: -669.465 Base-Backbone interact. energy: -4.698 local terms energy: -662.434036 where: bonds (distance) C4'-P energy: -117.350 bonds (distance) P-C4' energy: -121.267 flat angles C4'-P-C4' energy: -137.763 flat angles P-C4'-P energy: -87.523 tors. eta vs tors. theta energy: -198.531 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: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2335.438969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.438969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.147588 (E_RNA) where: Base-Base interactions energy: -1666.145 where: short stacking energy: -683.566 Base-Backbone interact. energy: -3.309 local terms energy: -668.694277 where: bonds (distance) C4'-P energy: -112.963 bonds (distance) P-C4' energy: -126.685 flat angles C4'-P-C4' energy: -127.545 flat angles P-C4'-P energy: -92.100 tors. eta vs tors. theta energy: -209.401 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2305.643669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.643669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.726094 (E_RNA) where: Base-Base interactions energy: -1661.714 where: short stacking energy: -685.724 Base-Backbone interact. energy: -2.592 local terms energy: -646.420003 where: bonds (distance) C4'-P energy: -114.697 bonds (distance) P-C4' energy: -100.280 flat angles C4'-P-C4' energy: -141.860 flat angles P-C4'-P energy: -84.439 tors. eta vs tors. theta energy: -205.144 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -2203.868531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.868531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.462476 (E_RNA) where: Base-Base interactions energy: -1603.887 where: short stacking energy: -637.565 Base-Backbone interact. energy: 0.048 local terms energy: -605.623414 where: bonds (distance) C4'-P energy: -111.632 bonds (distance) P-C4' energy: -107.705 flat angles C4'-P-C4' energy: -125.654 flat angles P-C4'-P energy: -81.679 tors. eta vs tors. theta energy: -178.953 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -2113.517195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.517195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.797382 (E_RNA) where: Base-Base interactions energy: -1518.126 where: short stacking energy: -622.603 Base-Backbone interact. energy: -2.543 local terms energy: -599.128324 where: bonds (distance) C4'-P energy: -101.128 bonds (distance) P-C4' energy: -93.759 flat angles C4'-P-C4' energy: -128.651 flat angles P-C4'-P energy: -92.850 tors. eta vs tors. theta energy: -182.741 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -2002.641571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.641571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.740249 (E_RNA) where: Base-Base interactions energy: -1415.802 where: short stacking energy: -577.381 Base-Backbone interact. energy: -2.975 local terms energy: -599.963271 where: bonds (distance) C4'-P energy: -108.867 bonds (distance) P-C4' energy: -111.956 flat angles C4'-P-C4' energy: -121.910 flat angles P-C4'-P energy: -79.832 tors. eta vs tors. theta energy: -177.398 Dist. restrs. and SS energy: 16.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2580.654660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.654660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.342750 (E_RNA) where: Base-Base interactions energy: -1859.962 where: short stacking energy: -771.591 Base-Backbone interact. energy: -1.588 local terms energy: -720.792784 where: bonds (distance) C4'-P energy: -128.964 bonds (distance) P-C4' energy: -133.165 flat angles C4'-P-C4' energy: -151.465 flat angles P-C4'-P energy: -89.797 tors. eta vs tors. theta energy: -217.402 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2549.379397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.379397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.292089 (E_RNA) where: Base-Base interactions energy: -1815.338 where: short stacking energy: -743.383 Base-Backbone interact. energy: -1.642 local terms energy: -734.312270 where: bonds (distance) C4'-P energy: -127.147 bonds (distance) P-C4' energy: -138.301 flat angles C4'-P-C4' energy: -151.051 flat angles P-C4'-P energy: -102.407 tors. eta vs tors. theta energy: -215.406 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2430.265915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.265915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.548321 (E_RNA) where: Base-Base interactions energy: -1732.986 where: short stacking energy: -722.064 Base-Backbone interact. energy: -1.673 local terms energy: -697.889221 where: bonds (distance) C4'-P energy: -118.197 bonds (distance) P-C4' energy: -128.003 flat angles C4'-P-C4' energy: -145.178 flat angles P-C4'-P energy: -102.237 tors. eta vs tors. theta energy: -204.275 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2422.551791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.551791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.100884 (E_RNA) where: Base-Base interactions energy: -1737.228 where: short stacking energy: -726.831 Base-Backbone interact. energy: -0.971 local terms energy: -685.901399 where: bonds (distance) C4'-P energy: -118.995 bonds (distance) P-C4' energy: -109.523 flat angles C4'-P-C4' energy: -145.494 flat angles P-C4'-P energy: -99.966 tors. eta vs tors. theta energy: -211.924 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2349.922248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.922248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.264695 (E_RNA) where: Base-Base interactions energy: -1705.177 where: short stacking energy: -700.547 Base-Backbone interact. energy: -0.550 local terms energy: -647.537433 where: bonds (distance) C4'-P energy: -116.250 bonds (distance) P-C4' energy: -112.958 flat angles C4'-P-C4' energy: -137.331 flat angles P-C4'-P energy: -80.702 tors. eta vs tors. theta energy: -200.296 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: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2329.933729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.933729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.122895 (E_RNA) where: Base-Base interactions energy: -1671.857 where: short stacking energy: -702.866 Base-Backbone interact. energy: -1.059 local terms energy: -663.207102 where: bonds (distance) C4'-P energy: -98.401 bonds (distance) P-C4' energy: -119.827 flat angles C4'-P-C4' energy: -141.676 flat angles P-C4'-P energy: -104.305 tors. eta vs tors. theta energy: -198.999 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2245.901575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.901575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.630846 (E_RNA) where: Base-Base interactions energy: -1626.854 where: short stacking energy: -657.049 Base-Backbone interact. energy: 0.376 local terms energy: -622.153284 where: bonds (distance) C4'-P energy: -96.621 bonds (distance) P-C4' energy: -107.523 flat angles C4'-P-C4' energy: -134.047 flat angles P-C4'-P energy: -91.806 tors. eta vs tors. theta energy: -192.157 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -2181.204443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.204443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.498266 (E_RNA) where: Base-Base interactions energy: -1558.615 where: short stacking energy: -637.834 Base-Backbone interact. energy: -5.849 local terms energy: -619.034903 where: bonds (distance) C4'-P energy: -98.411 bonds (distance) P-C4' energy: -106.486 flat angles C4'-P-C4' energy: -136.433 flat angles P-C4'-P energy: -88.065 tors. eta vs tors. theta energy: -189.640 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -2154.004451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.004451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.155519 (E_RNA) where: Base-Base interactions energy: -1564.017 where: short stacking energy: -640.099 Base-Backbone interact. energy: -0.843 local terms energy: -593.296131 where: bonds (distance) C4'-P energy: -89.150 bonds (distance) P-C4' energy: -113.333 flat angles C4'-P-C4' energy: -129.711 flat angles P-C4'-P energy: -67.799 tors. eta vs tors. theta energy: -193.303 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1957.666651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.666651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.887486 (E_RNA) where: Base-Base interactions energy: -1442.872 where: short stacking energy: -586.832 Base-Backbone interact. energy: 2.328 local terms energy: -535.343224 where: bonds (distance) C4'-P energy: -83.493 bonds (distance) P-C4' energy: -99.554 flat angles C4'-P-C4' energy: -116.405 flat angles P-C4'-P energy: -70.719 tors. eta vs tors. theta energy: -165.171 Dist. restrs. and SS energy: 18.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2564.808075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.808075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.360309 (E_RNA) where: Base-Base interactions energy: -1844.558 where: short stacking energy: -752.501 Base-Backbone interact. energy: -4.625 local terms energy: -717.177315 where: bonds (distance) C4'-P energy: -117.140 bonds (distance) P-C4' energy: -123.003 flat angles C4'-P-C4' energy: -165.441 flat angles P-C4'-P energy: -97.264 tors. eta vs tors. theta energy: -214.328 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2558.575632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.575632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.303460 (E_RNA) where: Base-Base interactions energy: -1838.561 where: short stacking energy: -748.601 Base-Backbone interact. energy: -1.532 local terms energy: -720.209581 where: bonds (distance) C4'-P energy: -126.622 bonds (distance) P-C4' energy: -118.508 flat angles C4'-P-C4' energy: -151.048 flat angles P-C4'-P energy: -110.059 tors. eta vs tors. theta energy: -213.973 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2480.518475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.518475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.026532 (E_RNA) where: Base-Base interactions energy: -1780.429 where: short stacking energy: -730.340 Base-Backbone interact. energy: -0.608 local terms energy: -703.990188 where: bonds (distance) C4'-P energy: -121.832 bonds (distance) P-C4' energy: -140.178 flat angles C4'-P-C4' energy: -132.729 flat angles P-C4'-P energy: -96.668 tors. eta vs tors. theta energy: -212.582 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: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2412.452141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.452141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.206106 (E_RNA) where: Base-Base interactions energy: -1719.310 where: short stacking energy: -709.659 Base-Backbone interact. energy: -0.705 local terms energy: -694.191087 where: bonds (distance) C4'-P energy: -105.468 bonds (distance) P-C4' energy: -128.554 flat angles C4'-P-C4' energy: -151.364 flat angles P-C4'-P energy: -98.751 tors. eta vs tors. theta energy: -210.055 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2346.122874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.122874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.685409 (E_RNA) where: Base-Base interactions energy: -1680.579 where: short stacking energy: -687.453 Base-Backbone interact. energy: 0.408 local terms energy: -674.515033 where: bonds (distance) C4'-P energy: -104.859 bonds (distance) P-C4' energy: -108.610 flat angles C4'-P-C4' energy: -143.088 flat angles P-C4'-P energy: -108.427 tors. eta vs tors. theta energy: -209.531 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2305.108725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.108725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.823089 (E_RNA) where: Base-Base interactions energy: -1667.511 where: short stacking energy: -666.149 Base-Backbone interact. energy: 0.271 local terms energy: -641.583543 where: bonds (distance) C4'-P energy: -99.689 bonds (distance) P-C4' energy: -111.371 flat angles C4'-P-C4' energy: -141.945 flat angles P-C4'-P energy: -83.869 tors. eta vs tors. theta energy: -204.709 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: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2252.603114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.603114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.127638 (E_RNA) where: Base-Base interactions energy: -1629.286 where: short stacking energy: -671.922 Base-Backbone interact. energy: -5.130 local terms energy: -620.711582 where: bonds (distance) C4'-P energy: -99.921 bonds (distance) P-C4' energy: -96.284 flat angles C4'-P-C4' energy: -146.048 flat angles P-C4'-P energy: -81.635 tors. eta vs tors. theta energy: -196.823 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -2205.541012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.541012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.783609 (E_RNA) where: Base-Base interactions energy: -1598.759 where: short stacking energy: -660.166 Base-Backbone interact. energy: -1.265 local terms energy: -609.758894 where: bonds (distance) C4'-P energy: -116.541 bonds (distance) P-C4' energy: -93.052 flat angles C4'-P-C4' energy: -129.065 flat angles P-C4'-P energy: -86.832 tors. eta vs tors. theta energy: -184.268 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -2149.051511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.051511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.008912 (E_RNA) where: Base-Base interactions energy: -1554.229 where: short stacking energy: -629.125 Base-Backbone interact. energy: -3.297 local terms energy: -597.482228 where: bonds (distance) C4'-P energy: -100.291 bonds (distance) P-C4' energy: -113.294 flat angles C4'-P-C4' energy: -124.547 flat angles P-C4'-P energy: -80.978 tors. eta vs tors. theta energy: -178.372 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: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1987.462905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.462905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.487109 (E_RNA) where: Base-Base interactions energy: -1432.347 where: short stacking energy: -597.674 Base-Backbone interact. energy: 3.781 local terms energy: -571.920493 where: bonds (distance) C4'-P energy: -108.152 bonds (distance) P-C4' energy: -83.766 flat angles C4'-P-C4' energy: -128.497 flat angles P-C4'-P energy: -74.821 tors. eta vs tors. theta energy: -176.685 Dist. restrs. and SS energy: 13.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2567.185110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.185110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.570871 (E_RNA) where: Base-Base interactions energy: -1821.893 where: short stacking energy: -774.037 Base-Backbone interact. energy: -0.978 local terms energy: -745.700082 where: bonds (distance) C4'-P energy: -124.772 bonds (distance) P-C4' energy: -145.716 flat angles C4'-P-C4' energy: -156.773 flat angles P-C4'-P energy: -103.589 tors. eta vs tors. theta energy: -214.851 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2534.554763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.554763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.829771 (E_RNA) where: Base-Base interactions energy: -1832.728 where: short stacking energy: -745.350 Base-Backbone interact. energy: -3.062 local terms energy: -702.039171 where: bonds (distance) C4'-P energy: -110.307 bonds (distance) P-C4' energy: -130.355 flat angles C4'-P-C4' energy: -144.709 flat angles P-C4'-P energy: -97.226 tors. eta vs tors. theta energy: -219.441 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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2454.902719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.902719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.424560 (E_RNA) where: Base-Base interactions energy: -1747.911 where: short stacking energy: -718.884 Base-Backbone interact. energy: -0.025 local terms energy: -710.488014 where: bonds (distance) C4'-P energy: -112.784 bonds (distance) P-C4' energy: -118.145 flat angles C4'-P-C4' energy: -153.451 flat angles P-C4'-P energy: -106.264 tors. eta vs tors. theta energy: -219.844 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: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2425.139106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.139106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.946993 (E_RNA) where: Base-Base interactions energy: -1732.417 where: short stacking energy: -728.115 Base-Backbone interact. energy: -1.101 local terms energy: -695.428210 where: bonds (distance) C4'-P energy: -125.946 bonds (distance) P-C4' energy: -115.146 flat angles C4'-P-C4' energy: -136.552 flat angles P-C4'-P energy: -100.389 tors. eta vs tors. theta energy: -217.394 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: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2380.652149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.652149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.848516 (E_RNA) where: Base-Base interactions energy: -1694.307 where: short stacking energy: -715.213 Base-Backbone interact. energy: -2.920 local terms energy: -687.621688 where: bonds (distance) C4'-P energy: -120.657 bonds (distance) P-C4' energy: -117.854 flat angles C4'-P-C4' energy: -144.076 flat angles P-C4'-P energy: -87.644 tors. eta vs tors. theta energy: -217.391 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2299.802427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.802427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.118793 (E_RNA) where: Base-Base interactions energy: -1671.431 where: short stacking energy: -693.014 Base-Backbone interact. energy: 1.149 local terms energy: -633.836629 where: bonds (distance) C4'-P energy: -112.252 bonds (distance) P-C4' energy: -108.540 flat angles C4'-P-C4' energy: -140.793 flat angles P-C4'-P energy: -77.512 tors. eta vs tors. theta energy: -194.739 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: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2221.525431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.525431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.097424 (E_RNA) where: Base-Base interactions energy: -1629.062 where: short stacking energy: -661.050 Base-Backbone interact. energy: -0.983 local terms energy: -597.052189 where: bonds (distance) C4'-P energy: -110.537 bonds (distance) P-C4' energy: -89.693 flat angles C4'-P-C4' energy: -126.633 flat angles P-C4'-P energy: -87.168 tors. eta vs tors. theta energy: -183.021 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -2222.560299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.560299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.340165 (E_RNA) where: Base-Base interactions energy: -1593.488 where: short stacking energy: -671.172 Base-Backbone interact. energy: -1.964 local terms energy: -634.887984 where: bonds (distance) C4'-P energy: -98.854 bonds (distance) P-C4' energy: -121.251 flat angles C4'-P-C4' energy: -134.191 flat angles P-C4'-P energy: -84.235 tors. eta vs tors. theta energy: -196.357 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -2112.327050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.327050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.614767 (E_RNA) where: Base-Base interactions energy: -1513.640 where: short stacking energy: -598.681 Base-Backbone interact. energy: -2.321 local terms energy: -601.653498 where: bonds (distance) C4'-P energy: -97.482 bonds (distance) P-C4' energy: -106.346 flat angles C4'-P-C4' energy: -118.992 flat angles P-C4'-P energy: -100.091 tors. eta vs tors. theta energy: -178.743 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: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1990.498309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.498309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.493580 (E_RNA) where: Base-Base interactions energy: -1457.923 where: short stacking energy: -609.710 Base-Backbone interact. energy: -0.165 local terms energy: -550.406110 where: bonds (distance) C4'-P energy: -85.987 bonds (distance) P-C4' energy: -94.853 flat angles C4'-P-C4' energy: -120.689 flat angles P-C4'-P energy: -65.629 tors. eta vs tors. theta energy: -183.248 Dist. restrs. and SS energy: 17.995 (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: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2580.603964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.603964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.573993 (E_RNA) where: Base-Base interactions energy: -1827.279 where: short stacking energy: -773.779 Base-Backbone interact. energy: -2.985 local terms energy: -752.310383 where: bonds (distance) C4'-P energy: -128.151 bonds (distance) P-C4' energy: -127.742 flat angles C4'-P-C4' energy: -159.433 flat angles P-C4'-P energy: -115.297 tors. eta vs tors. theta energy: -221.688 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: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2542.593167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.593167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.078451 (E_RNA) where: Base-Base interactions energy: -1844.678 where: short stacking energy: -749.310 Base-Backbone interact. energy: -1.968 local terms energy: -699.433332 where: bonds (distance) C4'-P energy: -118.743 bonds (distance) P-C4' energy: -132.301 flat angles C4'-P-C4' energy: -146.271 flat angles P-C4'-P energy: -87.182 tors. eta vs tors. theta energy: -214.937 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2467.452461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.452461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.105405 (E_RNA) where: Base-Base interactions energy: -1752.529 where: short stacking energy: -714.213 Base-Backbone interact. energy: -2.871 local terms energy: -715.705299 where: bonds (distance) C4'-P energy: -110.958 bonds (distance) P-C4' energy: -131.747 flat angles C4'-P-C4' energy: -150.341 flat angles P-C4'-P energy: -100.326 tors. eta vs tors. theta energy: -222.333 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2380.779943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.779943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.390216 (E_RNA) where: Base-Base interactions energy: -1696.288 where: short stacking energy: -712.322 Base-Backbone interact. energy: -4.902 local terms energy: -682.200415 where: bonds (distance) C4'-P energy: -119.560 bonds (distance) P-C4' energy: -129.166 flat angles C4'-P-C4' energy: -144.220 flat angles P-C4'-P energy: -80.684 tors. eta vs tors. theta energy: -208.570 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2364.739022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.739022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.810435 (E_RNA) where: Base-Base interactions energy: -1682.545 where: short stacking energy: -701.257 Base-Backbone interact. energy: -0.602 local terms energy: -684.664035 where: bonds (distance) C4'-P energy: -118.093 bonds (distance) P-C4' energy: -117.364 flat angles C4'-P-C4' energy: -135.686 flat angles P-C4'-P energy: -106.444 tors. eta vs tors. theta energy: -207.077 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2317.993494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.993494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.346015 (E_RNA) where: Base-Base interactions energy: -1686.715 where: short stacking energy: -692.096 Base-Backbone interact. energy: -1.141 local terms energy: -636.489815 where: bonds (distance) C4'-P energy: -78.913 bonds (distance) P-C4' energy: -110.990 flat angles C4'-P-C4' energy: -146.137 flat angles P-C4'-P energy: -88.088 tors. eta vs tors. theta energy: -212.362 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2270.333638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.333638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.137860 (E_RNA) where: Base-Base interactions energy: -1635.804 where: short stacking energy: -675.541 Base-Backbone interact. energy: -1.329 local terms energy: -637.004699 where: bonds (distance) C4'-P energy: -98.095 bonds (distance) P-C4' energy: -112.570 flat angles C4'-P-C4' energy: -125.884 flat angles P-C4'-P energy: -103.262 tors. eta vs tors. theta energy: -197.195 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -2158.718725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.718725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.191039 (E_RNA) where: Base-Base interactions energy: -1550.020 where: short stacking energy: -667.931 Base-Backbone interact. energy: 0.824 local terms energy: -612.994934 where: bonds (distance) C4'-P energy: -98.750 bonds (distance) P-C4' energy: -105.041 flat angles C4'-P-C4' energy: -134.309 flat angles P-C4'-P energy: -73.839 tors. eta vs tors. theta energy: -201.056 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: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -2125.318292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.318292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.291773 (E_RNA) where: Base-Base interactions energy: -1540.060 where: short stacking energy: -637.620 Base-Backbone interact. energy: 3.786 local terms energy: -594.017730 where: bonds (distance) C4'-P energy: -107.339 bonds (distance) P-C4' energy: -99.246 flat angles C4'-P-C4' energy: -111.830 flat angles P-C4'-P energy: -89.244 tors. eta vs tors. theta energy: -186.358 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -2006.338683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.338683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.067635 (E_RNA) where: Base-Base interactions energy: -1440.320 where: short stacking energy: -577.508 Base-Backbone interact. energy: 2.665 local terms energy: -585.412990 where: bonds (distance) C4'-P energy: -97.980 bonds (distance) P-C4' energy: -106.919 flat angles C4'-P-C4' energy: -115.027 flat angles P-C4'-P energy: -81.790 tors. eta vs tors. theta energy: -183.698 Dist. restrs. and SS energy: 16.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2578.886837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.886837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.506803 (E_RNA) where: Base-Base interactions energy: -1836.207 where: short stacking energy: -763.628 Base-Backbone interact. energy: -4.225 local terms energy: -740.074508 where: bonds (distance) C4'-P energy: -128.112 bonds (distance) P-C4' energy: -132.894 flat angles C4'-P-C4' energy: -150.057 flat angles P-C4'-P energy: -108.715 tors. eta vs tors. theta energy: -220.297 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2538.966093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.966093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.265931 (E_RNA) where: Base-Base interactions energy: -1804.806 where: short stacking energy: -760.792 Base-Backbone interact. energy: -1.871 local terms energy: -734.588386 where: bonds (distance) C4'-P energy: -117.114 bonds (distance) P-C4' energy: -129.893 flat angles C4'-P-C4' energy: -152.243 flat angles P-C4'-P energy: -112.995 tors. eta vs tors. theta energy: -222.344 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: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2494.413819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.413819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.252995 (E_RNA) where: Base-Base interactions energy: -1798.822 where: short stacking energy: -743.734 Base-Backbone interact. energy: -3.161 local terms energy: -696.269977 where: bonds (distance) C4'-P energy: -107.685 bonds (distance) P-C4' energy: -116.012 flat angles C4'-P-C4' energy: -154.342 flat angles P-C4'-P energy: -94.394 tors. eta vs tors. theta energy: -223.837 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: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2364.498107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.498107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.918131 (E_RNA) where: Base-Base interactions energy: -1729.697 where: short stacking energy: -695.711 Base-Backbone interact. energy: -2.427 local terms energy: -636.794751 where: bonds (distance) C4'-P energy: -111.013 bonds (distance) P-C4' energy: -106.045 flat angles C4'-P-C4' energy: -127.504 flat angles P-C4'-P energy: -89.149 tors. eta vs tors. theta energy: -203.083 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: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2348.374975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.374975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.613237 (E_RNA) where: Base-Base interactions energy: -1677.887 where: short stacking energy: -691.946 Base-Backbone interact. energy: -0.729 local terms energy: -671.996989 where: bonds (distance) C4'-P energy: -99.340 bonds (distance) P-C4' energy: -124.714 flat angles C4'-P-C4' energy: -154.282 flat angles P-C4'-P energy: -98.294 tors. eta vs tors. theta energy: -195.368 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2351.187706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.187706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.097733 (E_RNA) where: Base-Base interactions energy: -1675.227 where: short stacking energy: -691.238 Base-Backbone interact. energy: -3.230 local terms energy: -677.640422 where: bonds (distance) C4'-P energy: -113.645 bonds (distance) P-C4' energy: -119.614 flat angles C4'-P-C4' energy: -137.530 flat angles P-C4'-P energy: -103.445 tors. eta vs tors. theta energy: -203.407 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2279.632548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.632548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.465868 (E_RNA) where: Base-Base interactions energy: -1634.643 where: short stacking energy: -669.254 Base-Backbone interact. energy: 1.844 local terms energy: -650.666940 where: bonds (distance) C4'-P energy: -111.836 bonds (distance) P-C4' energy: -117.826 flat angles C4'-P-C4' energy: -145.005 flat angles P-C4'-P energy: -83.948 tors. eta vs tors. theta energy: -192.051 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -2167.651443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.651443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.823427 (E_RNA) where: Base-Base interactions energy: -1561.512 where: short stacking energy: -634.293 Base-Backbone interact. energy: -1.949 local terms energy: -607.362371 where: bonds (distance) C4'-P energy: -129.184 bonds (distance) P-C4' energy: -99.544 flat angles C4'-P-C4' energy: -125.219 flat angles P-C4'-P energy: -73.488 tors. eta vs tors. theta energy: -179.927 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: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -2143.617861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.617861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.899374 (E_RNA) where: Base-Base interactions energy: -1560.230 where: short stacking energy: -624.588 Base-Backbone interact. energy: -3.139 local terms energy: -592.530248 where: bonds (distance) C4'-P energy: -84.997 bonds (distance) P-C4' energy: -100.144 flat angles C4'-P-C4' energy: -135.604 flat angles P-C4'-P energy: -94.276 tors. eta vs tors. theta energy: -177.509 Dist. restrs. and SS energy: 12.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1995.002858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.002858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.883160 (E_RNA) where: Base-Base interactions energy: -1463.017 where: short stacking energy: -613.333 Base-Backbone interact. energy: -1.177 local terms energy: -544.689145 where: bonds (distance) C4'-P energy: -84.921 bonds (distance) P-C4' energy: -79.683 flat angles C4'-P-C4' energy: -125.163 flat angles P-C4'-P energy: -75.832 tors. eta vs tors. theta energy: -179.091 Dist. restrs. and SS energy: 13.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2583.013842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.013842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.887482 (E_RNA) where: Base-Base interactions energy: -1823.802 where: short stacking energy: -762.227 Base-Backbone interact. energy: -2.944 local terms energy: -758.140818 where: bonds (distance) C4'-P energy: -138.252 bonds (distance) P-C4' energy: -126.044 flat angles C4'-P-C4' energy: -161.527 flat angles P-C4'-P energy: -103.771 tors. eta vs tors. theta energy: -228.546 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2533.553267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.553267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.640239 (E_RNA) where: Base-Base interactions energy: -1820.435 where: short stacking energy: -765.314 Base-Backbone interact. energy: -4.610 local terms energy: -712.595327 where: bonds (distance) C4'-P energy: -118.736 bonds (distance) P-C4' energy: -108.330 flat angles C4'-P-C4' energy: -156.324 flat angles P-C4'-P energy: -105.648 tors. eta vs tors. theta energy: -223.557 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: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2484.851067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.851067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.723529 (E_RNA) where: Base-Base interactions energy: -1771.561 where: short stacking energy: -718.701 Base-Backbone interact. energy: -2.712 local terms energy: -714.450594 where: bonds (distance) C4'-P energy: -128.093 bonds (distance) P-C4' energy: -123.875 flat angles C4'-P-C4' energy: -141.403 flat angles P-C4'-P energy: -101.772 tors. eta vs tors. theta energy: -219.307 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2395.402305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.402305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.615656 (E_RNA) where: Base-Base interactions energy: -1736.877 where: short stacking energy: -705.314 Base-Backbone interact. energy: -1.446 local terms energy: -661.292684 where: bonds (distance) C4'-P energy: -114.755 bonds (distance) P-C4' energy: -122.076 flat angles C4'-P-C4' energy: -132.383 flat angles P-C4'-P energy: -84.626 tors. eta vs tors. theta energy: -207.452 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: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2386.166282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.166282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.259145 (E_RNA) where: Base-Base interactions energy: -1697.707 where: short stacking energy: -699.286 Base-Backbone interact. energy: -2.319 local terms energy: -688.233099 where: bonds (distance) C4'-P energy: -118.672 bonds (distance) P-C4' energy: -119.530 flat angles C4'-P-C4' energy: -144.913 flat angles P-C4'-P energy: -89.938 tors. eta vs tors. theta energy: -215.181 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2316.151854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.151854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.326091 (E_RNA) where: Base-Base interactions energy: -1654.121 where: short stacking energy: -672.789 Base-Backbone interact. energy: -1.446 local terms energy: -662.759016 where: bonds (distance) C4'-P energy: -117.017 bonds (distance) P-C4' energy: -121.836 flat angles C4'-P-C4' energy: -132.037 flat angles P-C4'-P energy: -89.546 tors. eta vs tors. theta energy: -202.322 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: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2280.204888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.204888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.022362 (E_RNA) where: Base-Base interactions energy: -1623.735 where: short stacking energy: -657.808 Base-Backbone interact. energy: -2.258 local terms energy: -656.029376 where: bonds (distance) C4'-P energy: -107.634 bonds (distance) P-C4' energy: -119.145 flat angles C4'-P-C4' energy: -133.726 flat angles P-C4'-P energy: -99.798 tors. eta vs tors. theta energy: -195.726 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -2185.949214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.949214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.302412 (E_RNA) where: Base-Base interactions energy: -1594.284 where: short stacking energy: -629.010 Base-Backbone interact. energy: 3.679 local terms energy: -598.697635 where: bonds (distance) C4'-P energy: -107.306 bonds (distance) P-C4' energy: -118.600 flat angles C4'-P-C4' energy: -122.863 flat angles P-C4'-P energy: -79.200 tors. eta vs tors. theta energy: -170.729 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -2137.516898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.516898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.713334 (E_RNA) where: Base-Base interactions energy: -1539.307 where: short stacking energy: -614.924 Base-Backbone interact. energy: -3.197 local terms energy: -600.209708 where: bonds (distance) C4'-P energy: -94.304 bonds (distance) P-C4' energy: -102.177 flat angles C4'-P-C4' energy: -130.516 flat angles P-C4'-P energy: -84.578 tors. eta vs tors. theta energy: -188.634 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -2045.833635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.833635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.532224 (E_RNA) where: Base-Base interactions energy: -1508.918 where: short stacking energy: -629.059 Base-Backbone interact. energy: -1.522 local terms energy: -548.091951 where: bonds (distance) C4'-P energy: -80.162 bonds (distance) P-C4' energy: -92.341 flat angles C4'-P-C4' energy: -121.623 flat angles P-C4'-P energy: -67.453 tors. eta vs tors. theta energy: -186.513 Dist. restrs. and SS energy: 12.699 (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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2584.254269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.254269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.711869 (E_RNA) where: Base-Base interactions energy: -1860.857 where: short stacking energy: -755.565 Base-Backbone interact. energy: -0.920 local terms energy: -723.934336 where: bonds (distance) C4'-P energy: -129.845 bonds (distance) P-C4' energy: -130.654 flat angles C4'-P-C4' energy: -147.566 flat angles P-C4'-P energy: -97.941 tors. eta vs tors. theta energy: -217.928 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2515.108991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.108991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.455178 (E_RNA) where: Base-Base interactions energy: -1792.544 where: short stacking energy: -735.743 Base-Backbone interact. energy: -2.792 local terms energy: -722.119214 where: bonds (distance) C4'-P energy: -128.435 bonds (distance) P-C4' energy: -118.458 flat angles C4'-P-C4' energy: -154.791 flat angles P-C4'-P energy: -103.244 tors. eta vs tors. theta energy: -217.191 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2480.153048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.153048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.732179 (E_RNA) where: Base-Base interactions energy: -1756.332 where: short stacking energy: -734.153 Base-Backbone interact. energy: -2.394 local terms energy: -724.005872 where: bonds (distance) C4'-P energy: -118.494 bonds (distance) P-C4' energy: -129.028 flat angles C4'-P-C4' energy: -152.852 flat angles P-C4'-P energy: -102.999 tors. eta vs tors. theta energy: -220.632 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: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2420.393800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.393800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.129479 (E_RNA) where: Base-Base interactions energy: -1751.794 where: short stacking energy: -698.686 Base-Backbone interact. energy: -3.290 local terms energy: -671.045235 where: bonds (distance) C4'-P energy: -110.046 bonds (distance) P-C4' energy: -114.427 flat angles C4'-P-C4' energy: -145.547 flat angles P-C4'-P energy: -91.989 tors. eta vs tors. theta energy: -209.036 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2346.692849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.692849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.735258 (E_RNA) where: Base-Base interactions energy: -1684.344 where: short stacking energy: -692.774 Base-Backbone interact. energy: -0.273 local terms energy: -665.117462 where: bonds (distance) C4'-P energy: -112.061 bonds (distance) P-C4' energy: -117.620 flat angles C4'-P-C4' energy: -129.103 flat angles P-C4'-P energy: -94.976 tors. eta vs tors. theta energy: -211.357 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2327.633532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.633532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.635622 (E_RNA) where: Base-Base interactions energy: -1671.250 where: short stacking energy: -667.153 Base-Backbone interact. energy: -3.723 local terms energy: -655.663133 where: bonds (distance) C4'-P energy: -111.280 bonds (distance) P-C4' energy: -132.186 flat angles C4'-P-C4' energy: -129.000 flat angles P-C4'-P energy: -89.180 tors. eta vs tors. theta energy: -194.017 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2248.755142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.755142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.944431 (E_RNA) where: Base-Base interactions energy: -1601.899 where: short stacking energy: -662.859 Base-Backbone interact. energy: 5.633 local terms energy: -657.678550 where: bonds (distance) C4'-P energy: -108.213 bonds (distance) P-C4' energy: -134.325 flat angles C4'-P-C4' energy: -126.132 flat angles P-C4'-P energy: -93.644 tors. eta vs tors. theta energy: -195.364 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -2243.010496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.010496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.113020 (E_RNA) where: Base-Base interactions energy: -1606.316 where: short stacking energy: -639.578 Base-Backbone interact. energy: -0.425 local terms energy: -639.372555 where: bonds (distance) C4'-P energy: -102.817 bonds (distance) P-C4' energy: -108.398 flat angles C4'-P-C4' energy: -136.004 flat angles P-C4'-P energy: -93.551 tors. eta vs tors. theta energy: -198.603 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: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -2099.080637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.080637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.548456 (E_RNA) where: Base-Base interactions energy: -1521.965 where: short stacking energy: -630.816 Base-Backbone interact. energy: -2.792 local terms energy: -579.791581 where: bonds (distance) C4'-P energy: -92.060 bonds (distance) P-C4' energy: -88.658 flat angles C4'-P-C4' energy: -132.357 flat angles P-C4'-P energy: -83.759 tors. eta vs tors. theta energy: -182.957 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1963.274900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.274900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.214083 (E_RNA) where: Base-Base interactions energy: -1431.573 where: short stacking energy: -602.364 Base-Backbone interact. energy: -2.311 local terms energy: -542.330132 where: bonds (distance) C4'-P energy: -88.027 bonds (distance) P-C4' energy: -89.124 flat angles C4'-P-C4' energy: -120.231 flat angles P-C4'-P energy: -69.891 tors. eta vs tors. theta energy: -175.056 Dist. restrs. and SS energy: 12.939 (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: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2592.275255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.275255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.519704 (E_RNA) where: Base-Base interactions energy: -1842.790 where: short stacking energy: -763.719 Base-Backbone interact. energy: -4.077 local terms energy: -747.651884 where: bonds (distance) C4'-P energy: -119.641 bonds (distance) P-C4' energy: -140.351 flat angles C4'-P-C4' energy: -159.770 flat angles P-C4'-P energy: -106.454 tors. eta vs tors. theta energy: -221.435 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2531.205897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.205897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.140750 (E_RNA) where: Base-Base interactions energy: -1808.649 where: short stacking energy: -749.239 Base-Backbone interact. energy: -1.060 local terms energy: -723.431661 where: bonds (distance) C4'-P energy: -133.551 bonds (distance) P-C4' energy: -128.032 flat angles C4'-P-C4' energy: -144.660 flat angles P-C4'-P energy: -102.385 tors. eta vs tors. theta energy: -214.803 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2449.616733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.616733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.458698 (E_RNA) where: Base-Base interactions energy: -1739.739 where: short stacking energy: -696.301 Base-Backbone interact. energy: 3.118 local terms energy: -716.837811 where: bonds (distance) C4'-P energy: -126.138 bonds (distance) P-C4' energy: -136.609 flat angles C4'-P-C4' energy: -147.427 flat angles P-C4'-P energy: -99.748 tors. eta vs tors. theta energy: -206.915 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: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2434.038553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.038553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.911697 (E_RNA) where: Base-Base interactions energy: -1752.868 where: short stacking energy: -722.209 Base-Backbone interact. energy: -1.466 local terms energy: -682.577119 where: bonds (distance) C4'-P energy: -111.769 bonds (distance) P-C4' energy: -138.573 flat angles C4'-P-C4' energy: -136.816 flat angles P-C4'-P energy: -88.457 tors. eta vs tors. theta energy: -206.963 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: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2323.925767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.925767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.322518 (E_RNA) where: Base-Base interactions energy: -1685.305 where: short stacking energy: -683.950 Base-Backbone interact. energy: -1.014 local terms energy: -641.003172 where: bonds (distance) C4'-P energy: -105.587 bonds (distance) P-C4' energy: -105.656 flat angles C4'-P-C4' energy: -144.160 flat angles P-C4'-P energy: -84.691 tors. eta vs tors. theta energy: -200.909 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: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2323.742883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.742883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.584237 (E_RNA) where: Base-Base interactions energy: -1674.149 where: short stacking energy: -677.876 Base-Backbone interact. energy: -0.902 local terms energy: -652.533368 where: bonds (distance) C4'-P energy: -115.383 bonds (distance) P-C4' energy: -93.994 flat angles C4'-P-C4' energy: -146.592 flat angles P-C4'-P energy: -94.945 tors. eta vs tors. theta energy: -201.619 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2257.587533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.587533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.908294 (E_RNA) where: Base-Base interactions energy: -1609.657 where: short stacking energy: -672.675 Base-Backbone interact. energy: -0.519 local terms energy: -650.732888 where: bonds (distance) C4'-P energy: -117.459 bonds (distance) P-C4' energy: -102.160 flat angles C4'-P-C4' energy: -145.139 flat angles P-C4'-P energy: -94.023 tors. eta vs tors. theta energy: -191.951 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -2214.238927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.238927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.461183 (E_RNA) where: Base-Base interactions energy: -1614.046 where: short stacking energy: -662.211 Base-Backbone interact. energy: -0.964 local terms energy: -603.451632 where: bonds (distance) C4'-P energy: -100.557 bonds (distance) P-C4' energy: -105.082 flat angles C4'-P-C4' energy: -125.719 flat angles P-C4'-P energy: -81.501 tors. eta vs tors. theta energy: -190.593 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -2113.444019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.444019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.804876 (E_RNA) where: Base-Base interactions energy: -1514.018 where: short stacking energy: -623.602 Base-Backbone interact. energy: -3.599 local terms energy: -601.187895 where: bonds (distance) C4'-P energy: -107.833 bonds (distance) P-C4' energy: -106.779 flat angles C4'-P-C4' energy: -130.033 flat angles P-C4'-P energy: -78.130 tors. eta vs tors. theta energy: -178.413 Dist. restrs. and SS energy: 5.361 (S_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: 252 Temperature: 1.350000 Total energy: -1960.874243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.874243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.177355 (E_RNA) where: Base-Base interactions energy: -1426.205 where: short stacking energy: -605.728 Base-Backbone interact. energy: -2.815 local terms energy: -544.157115 where: bonds (distance) C4'-P energy: -82.010 bonds (distance) P-C4' energy: -106.046 flat angles C4'-P-C4' energy: -108.398 flat angles P-C4'-P energy: -72.524 tors. eta vs tors. theta energy: -175.179 Dist. restrs. and SS energy: 12.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2588.724676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.724676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.439741 (E_RNA) where: Base-Base interactions energy: -1847.388 where: short stacking energy: -757.871 Base-Backbone interact. energy: -4.156 local terms energy: -738.895716 where: bonds (distance) C4'-P energy: -132.824 bonds (distance) P-C4' energy: -123.413 flat angles C4'-P-C4' energy: -156.587 flat angles P-C4'-P energy: -109.897 tors. eta vs tors. theta energy: -216.175 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: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2532.715599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.715599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.381627 (E_RNA) where: Base-Base interactions energy: -1814.659 where: short stacking energy: -755.073 Base-Backbone interact. energy: -3.604 local terms energy: -716.117833 where: bonds (distance) C4'-P energy: -117.301 bonds (distance) P-C4' energy: -124.786 flat angles C4'-P-C4' energy: -151.980 flat angles P-C4'-P energy: -109.390 tors. eta vs tors. theta energy: -212.661 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2465.239523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.239523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.970734 (E_RNA) where: Base-Base interactions energy: -1790.990 where: short stacking energy: -739.302 Base-Backbone interact. energy: -3.238 local terms energy: -676.742151 where: bonds (distance) C4'-P energy: -117.530 bonds (distance) P-C4' energy: -107.976 flat angles C4'-P-C4' energy: -148.370 flat angles P-C4'-P energy: -94.501 tors. eta vs tors. theta energy: -208.365 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2436.724171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.724171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.280194 (E_RNA) where: Base-Base interactions energy: -1768.223 where: short stacking energy: -732.195 Base-Backbone interact. energy: -3.133 local terms energy: -667.924101 where: bonds (distance) C4'-P energy: -94.357 bonds (distance) P-C4' energy: -123.923 flat angles C4'-P-C4' energy: -144.474 flat angles P-C4'-P energy: -93.390 tors. eta vs tors. theta energy: -211.779 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: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2353.504051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.504051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.295494 (E_RNA) where: Base-Base interactions energy: -1711.948 where: short stacking energy: -680.267 Base-Backbone interact. energy: 0.266 local terms energy: -645.613872 where: bonds (distance) C4'-P energy: -114.297 bonds (distance) P-C4' energy: -108.316 flat angles C4'-P-C4' energy: -130.804 flat angles P-C4'-P energy: -97.182 tors. eta vs tors. theta energy: -195.014 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2325.575231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.575231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.810746 (E_RNA) where: Base-Base interactions energy: -1676.993 where: short stacking energy: -683.244 Base-Backbone interact. energy: -1.470 local terms energy: -650.347721 where: bonds (distance) C4'-P energy: -100.282 bonds (distance) P-C4' energy: -118.883 flat angles C4'-P-C4' energy: -141.090 flat angles P-C4'-P energy: -95.360 tors. eta vs tors. theta energy: -194.734 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: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2228.211119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.211119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.141940 (E_RNA) where: Base-Base interactions energy: -1599.727 where: short stacking energy: -666.129 Base-Backbone interact. energy: -2.775 local terms energy: -629.639324 where: bonds (distance) C4'-P energy: -96.724 bonds (distance) P-C4' energy: -115.353 flat angles C4'-P-C4' energy: -142.389 flat angles P-C4'-P energy: -78.659 tors. eta vs tors. theta energy: -196.515 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -2182.719541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.719541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.783535 (E_RNA) where: Base-Base interactions energy: -1581.061 where: short stacking energy: -637.791 Base-Backbone interact. energy: -2.308 local terms energy: -605.414325 where: bonds (distance) C4'-P energy: -111.315 bonds (distance) P-C4' energy: -90.508 flat angles C4'-P-C4' energy: -126.288 flat angles P-C4'-P energy: -97.017 tors. eta vs tors. theta energy: -180.286 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: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -2148.320336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.320336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.032281 (E_RNA) where: Base-Base interactions energy: -1548.490 where: short stacking energy: -644.296 Base-Backbone interact. energy: 3.177 local terms energy: -605.719319 where: bonds (distance) C4'-P energy: -101.618 bonds (distance) P-C4' energy: -98.654 flat angles C4'-P-C4' energy: -127.809 flat angles P-C4'-P energy: -89.650 tors. eta vs tors. theta energy: -187.988 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1974.290118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.290118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.402651 (E_RNA) where: Base-Base interactions energy: -1427.120 where: short stacking energy: -573.074 Base-Backbone interact. energy: 0.077 local terms energy: -555.360037 where: bonds (distance) C4'-P energy: -99.077 bonds (distance) P-C4' energy: -85.906 flat angles C4'-P-C4' energy: -125.211 flat angles P-C4'-P energy: -82.002 tors. eta vs tors. theta energy: -163.164 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2556.732080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.732080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.923988 (E_RNA) where: Base-Base interactions energy: -1825.199 where: short stacking energy: -747.793 Base-Backbone interact. energy: -4.435 local terms energy: -729.289235 where: bonds (distance) C4'-P energy: -126.591 bonds (distance) P-C4' energy: -123.154 flat angles C4'-P-C4' energy: -153.647 flat angles P-C4'-P energy: -103.072 tors. eta vs tors. theta energy: -222.825 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2517.215610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.215610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.793506 (E_RNA) where: Base-Base interactions energy: -1810.475 where: short stacking energy: -738.104 Base-Backbone interact. energy: -1.529 local terms energy: -708.788809 where: bonds (distance) C4'-P energy: -133.932 bonds (distance) P-C4' energy: -125.653 flat angles C4'-P-C4' energy: -138.427 flat angles P-C4'-P energy: -99.336 tors. eta vs tors. theta energy: -211.440 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2459.710296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.710296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.836884 (E_RNA) where: Base-Base interactions energy: -1749.497 where: short stacking energy: -743.360 Base-Backbone interact. energy: -3.481 local terms energy: -707.859176 where: bonds (distance) C4'-P energy: -123.578 bonds (distance) P-C4' energy: -117.813 flat angles C4'-P-C4' energy: -147.453 flat angles P-C4'-P energy: -106.124 tors. eta vs tors. theta energy: -212.892 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2410.292178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.292178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.702285 (E_RNA) where: Base-Base interactions energy: -1741.312 where: short stacking energy: -712.046 Base-Backbone interact. energy: -2.187 local terms energy: -670.203111 where: bonds (distance) C4'-P energy: -114.684 bonds (distance) P-C4' energy: -123.745 flat angles C4'-P-C4' energy: -144.129 flat angles P-C4'-P energy: -83.767 tors. eta vs tors. theta energy: -203.877 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: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2404.815749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.815749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.175184 (E_RNA) where: Base-Base interactions energy: -1749.491 where: short stacking energy: -708.870 Base-Backbone interact. energy: -1.354 local terms energy: -660.330778 where: bonds (distance) C4'-P energy: -124.440 bonds (distance) P-C4' energy: -112.971 flat angles C4'-P-C4' energy: -137.488 flat angles P-C4'-P energy: -83.231 tors. eta vs tors. theta energy: -202.201 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2337.289854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.289854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.645165 (E_RNA) where: Base-Base interactions energy: -1676.827 where: short stacking energy: -686.070 Base-Backbone interact. energy: 0.082 local terms energy: -664.900570 where: bonds (distance) C4'-P energy: -83.966 bonds (distance) P-C4' energy: -126.067 flat angles C4'-P-C4' energy: -151.558 flat angles P-C4'-P energy: -94.078 tors. eta vs tors. theta energy: -209.231 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2217.072572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.072572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.719522 (E_RNA) where: Base-Base interactions energy: -1628.853 where: short stacking energy: -650.646 Base-Backbone interact. energy: -0.533 local terms energy: -591.333576 where: bonds (distance) C4'-P energy: -105.199 bonds (distance) P-C4' energy: -97.027 flat angles C4'-P-C4' energy: -125.508 flat angles P-C4'-P energy: -81.131 tors. eta vs tors. theta energy: -182.469 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -2215.416239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.416239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.145739 (E_RNA) where: Base-Base interactions energy: -1598.953 where: short stacking energy: -650.227 Base-Backbone interact. energy: -0.753 local terms energy: -619.439849 where: bonds (distance) C4'-P energy: -100.883 bonds (distance) P-C4' energy: -109.437 flat angles C4'-P-C4' energy: -135.308 flat angles P-C4'-P energy: -83.257 tors. eta vs tors. theta energy: -190.554 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: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -2121.213825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.213825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.135463 (E_RNA) where: Base-Base interactions energy: -1543.656 where: short stacking energy: -637.493 Base-Backbone interact. energy: -0.102 local terms energy: -581.377308 where: bonds (distance) C4'-P energy: -80.083 bonds (distance) P-C4' energy: -114.489 flat angles C4'-P-C4' energy: -123.978 flat angles P-C4'-P energy: -83.375 tors. eta vs tors. theta energy: -179.454 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: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1990.710043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.710043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.207407 (E_RNA) where: Base-Base interactions energy: -1448.363 where: short stacking energy: -589.983 Base-Backbone interact. energy: -1.198 local terms energy: -551.646552 where: bonds (distance) C4'-P energy: -82.793 bonds (distance) P-C4' energy: -106.586 flat angles C4'-P-C4' energy: -105.198 flat angles P-C4'-P energy: -76.070 tors. eta vs tors. theta energy: -181.000 Dist. restrs. and SS energy: 10.497 (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: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2608.985210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.985210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.835505 (E_RNA) where: Base-Base interactions energy: -1866.273 where: short stacking energy: -790.471 Base-Backbone interact. energy: -2.920 local terms energy: -741.642737 where: bonds (distance) C4'-P energy: -121.828 bonds (distance) P-C4' energy: -130.088 flat angles C4'-P-C4' energy: -159.663 flat angles P-C4'-P energy: -104.433 tors. eta vs tors. theta energy: -225.630 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2513.575391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.575391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.544975 (E_RNA) where: Base-Base interactions energy: -1802.730 where: short stacking energy: -756.724 Base-Backbone interact. energy: -0.739 local terms energy: -712.075985 where: bonds (distance) C4'-P energy: -108.715 bonds (distance) P-C4' energy: -131.430 flat angles C4'-P-C4' energy: -148.276 flat angles P-C4'-P energy: -105.006 tors. eta vs tors. theta energy: -218.649 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: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2469.359452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.359452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.437088 (E_RNA) where: Base-Base interactions energy: -1773.580 where: short stacking energy: -731.718 Base-Backbone interact. energy: -4.152 local terms energy: -693.705454 where: bonds (distance) C4'-P energy: -108.527 bonds (distance) P-C4' energy: -122.103 flat angles C4'-P-C4' energy: -155.534 flat angles P-C4'-P energy: -106.011 tors. eta vs tors. theta energy: -201.531 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: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2426.413676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.413676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.940265 (E_RNA) where: Base-Base interactions energy: -1723.768 where: short stacking energy: -716.297 Base-Backbone interact. energy: -3.062 local terms energy: -702.110121 where: bonds (distance) C4'-P energy: -121.797 bonds (distance) P-C4' energy: -120.516 flat angles C4'-P-C4' energy: -145.453 flat angles P-C4'-P energy: -104.052 tors. eta vs tors. theta energy: -210.291 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2361.824509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.824509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.545550 (E_RNA) where: Base-Base interactions energy: -1698.912 where: short stacking energy: -689.168 Base-Backbone interact. energy: 0.228 local terms energy: -669.862138 where: bonds (distance) C4'-P energy: -114.444 bonds (distance) P-C4' energy: -123.480 flat angles C4'-P-C4' energy: -139.491 flat angles P-C4'-P energy: -88.565 tors. eta vs tors. theta energy: -203.881 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2305.107522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.107522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.366604 (E_RNA) where: Base-Base interactions energy: -1654.746 where: short stacking energy: -687.661 Base-Backbone interact. energy: 0.142 local terms energy: -652.762456 where: bonds (distance) C4'-P energy: -100.523 bonds (distance) P-C4' energy: -111.059 flat angles C4'-P-C4' energy: -145.952 flat angles P-C4'-P energy: -90.605 tors. eta vs tors. theta energy: -204.623 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2178.187290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.187290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.527635 (E_RNA) where: Base-Base interactions energy: -1586.629 where: short stacking energy: -659.720 Base-Backbone interact. energy: -2.197 local terms energy: -594.702244 where: bonds (distance) C4'-P energy: -102.893 bonds (distance) P-C4' energy: -107.732 flat angles C4'-P-C4' energy: -119.154 flat angles P-C4'-P energy: -84.454 tors. eta vs tors. theta energy: -180.470 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -2217.305782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.305782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.438827 (E_RNA) where: Base-Base interactions energy: -1610.400 where: short stacking energy: -655.426 Base-Backbone interact. energy: -3.512 local terms energy: -609.526983 where: bonds (distance) C4'-P energy: -83.258 bonds (distance) P-C4' energy: -122.599 flat angles C4'-P-C4' energy: -124.781 flat angles P-C4'-P energy: -83.693 tors. eta vs tors. theta energy: -195.196 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -2135.048143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.048143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.586074 (E_RNA) where: Base-Base interactions energy: -1560.649 where: short stacking energy: -636.875 Base-Backbone interact. energy: -1.537 local terms energy: -578.400487 where: bonds (distance) C4'-P energy: -92.517 bonds (distance) P-C4' energy: -107.255 flat angles C4'-P-C4' energy: -132.169 flat angles P-C4'-P energy: -73.869 tors. eta vs tors. theta energy: -172.591 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1984.234958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.234958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.743382 (E_RNA) where: Base-Base interactions energy: -1423.584 where: short stacking energy: -585.620 Base-Backbone interact. energy: -1.516 local terms energy: -572.643173 where: bonds (distance) C4'-P energy: -98.978 bonds (distance) P-C4' energy: -93.085 flat angles C4'-P-C4' energy: -128.872 flat angles P-C4'-P energy: -83.440 tors. eta vs tors. theta energy: -168.267 Dist. restrs. and SS energy: 13.508 (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: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2567.834985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.834985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.796045 (E_RNA) where: Base-Base interactions energy: -1829.147 where: short stacking energy: -754.629 Base-Backbone interact. energy: -3.441 local terms energy: -737.208410 where: bonds (distance) C4'-P energy: -127.443 bonds (distance) P-C4' energy: -136.104 flat angles C4'-P-C4' energy: -148.702 flat angles P-C4'-P energy: -110.824 tors. eta vs tors. theta energy: -214.137 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: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2492.383272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.383272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.014922 (E_RNA) where: Base-Base interactions energy: -1770.595 where: short stacking energy: -729.582 Base-Backbone interact. energy: -3.631 local terms energy: -719.788488 where: bonds (distance) C4'-P energy: -119.390 bonds (distance) P-C4' energy: -125.600 flat angles C4'-P-C4' energy: -149.614 flat angles P-C4'-P energy: -106.450 tors. eta vs tors. theta energy: -218.735 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2475.317624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.317624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.954828 (E_RNA) where: Base-Base interactions energy: -1782.939 where: short stacking energy: -739.750 Base-Backbone interact. energy: -0.006 local terms energy: -695.009940 where: bonds (distance) C4'-P energy: -119.181 bonds (distance) P-C4' energy: -109.044 flat angles C4'-P-C4' energy: -148.353 flat angles P-C4'-P energy: -101.663 tors. eta vs tors. theta energy: -216.769 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: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2444.835532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.835532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.756783 (E_RNA) where: Base-Base interactions energy: -1754.012 where: short stacking energy: -711.042 Base-Backbone interact. energy: -2.040 local terms energy: -692.704698 where: bonds (distance) C4'-P energy: -131.319 bonds (distance) P-C4' energy: -114.173 flat angles C4'-P-C4' energy: -134.957 flat angles P-C4'-P energy: -103.142 tors. eta vs tors. theta energy: -209.114 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2329.283946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.283946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.390392 (E_RNA) where: Base-Base interactions energy: -1668.194 where: short stacking energy: -682.147 Base-Backbone interact. energy: -0.960 local terms energy: -664.236515 where: bonds (distance) C4'-P energy: -111.804 bonds (distance) P-C4' energy: -124.984 flat angles C4'-P-C4' energy: -132.452 flat angles P-C4'-P energy: -94.492 tors. eta vs tors. theta energy: -200.504 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2330.484488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.484488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.076370 (E_RNA) where: Base-Base interactions energy: -1662.096 where: short stacking energy: -712.703 Base-Backbone interact. energy: -4.053 local terms energy: -668.927279 where: bonds (distance) C4'-P energy: -88.804 bonds (distance) P-C4' energy: -122.587 flat angles C4'-P-C4' energy: -148.511 flat angles P-C4'-P energy: -97.522 tors. eta vs tors. theta energy: -211.503 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2250.155323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.155323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.120619 (E_RNA) where: Base-Base interactions energy: -1634.228 where: short stacking energy: -654.735 Base-Backbone interact. energy: -2.675 local terms energy: -619.217648 where: bonds (distance) C4'-P energy: -106.992 bonds (distance) P-C4' energy: -104.767 flat angles C4'-P-C4' energy: -134.909 flat angles P-C4'-P energy: -82.882 tors. eta vs tors. theta energy: -189.668 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -2165.051886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.051886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.526586 (E_RNA) where: Base-Base interactions energy: -1586.431 where: short stacking energy: -644.249 Base-Backbone interact. energy: -3.712 local terms energy: -580.383847 where: bonds (distance) C4'-P energy: -90.167 bonds (distance) P-C4' energy: -112.983 flat angles C4'-P-C4' energy: -126.361 flat angles P-C4'-P energy: -65.994 tors. eta vs tors. theta energy: -184.879 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -2102.323845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.323845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.453136 (E_RNA) where: Base-Base interactions energy: -1491.037 where: short stacking energy: -599.836 Base-Backbone interact. energy: -2.597 local terms energy: -615.818291 where: bonds (distance) C4'-P energy: -109.349 bonds (distance) P-C4' energy: -122.531 flat angles C4'-P-C4' energy: -114.505 flat angles P-C4'-P energy: -85.814 tors. eta vs tors. theta energy: -183.619 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -2034.131758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.131758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.662769 (E_RNA) where: Base-Base interactions energy: -1459.481 where: short stacking energy: -599.779 Base-Backbone interact. energy: -0.714 local terms energy: -582.467463 where: bonds (distance) C4'-P energy: -98.587 bonds (distance) P-C4' energy: -115.623 flat angles C4'-P-C4' energy: -119.371 flat angles P-C4'-P energy: -68.849 tors. eta vs tors. theta energy: -180.038 Dist. restrs. and SS energy: 8.531 (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: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2563.804107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.804107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.168766 (E_RNA) where: Base-Base interactions energy: -1843.355 where: short stacking energy: -750.626 Base-Backbone interact. energy: -2.120 local terms energy: -720.693555 where: bonds (distance) C4'-P energy: -125.646 bonds (distance) P-C4' energy: -119.005 flat angles C4'-P-C4' energy: -159.969 flat angles P-C4'-P energy: -101.002 tors. eta vs tors. theta energy: -215.072 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: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2515.686820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.686820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.197880 (E_RNA) where: Base-Base interactions energy: -1804.014 where: short stacking energy: -735.083 Base-Backbone interact. energy: -1.475 local terms energy: -711.708763 where: bonds (distance) C4'-P energy: -118.400 bonds (distance) P-C4' energy: -119.156 flat angles C4'-P-C4' energy: -157.976 flat angles P-C4'-P energy: -104.453 tors. eta vs tors. theta energy: -211.724 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2440.426380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.426380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.698919 (E_RNA) where: Base-Base interactions energy: -1728.666 where: short stacking energy: -693.663 Base-Backbone interact. energy: -2.355 local terms energy: -711.678009 where: bonds (distance) C4'-P energy: -123.726 bonds (distance) P-C4' energy: -140.574 flat angles C4'-P-C4' energy: -140.892 flat angles P-C4'-P energy: -92.104 tors. eta vs tors. theta energy: -214.381 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2443.090158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.090158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.865657 (E_RNA) where: Base-Base interactions energy: -1722.448 where: short stacking energy: -719.312 Base-Backbone interact. energy: 3.167 local terms energy: -726.584452 where: bonds (distance) C4'-P energy: -134.518 bonds (distance) P-C4' energy: -126.559 flat angles C4'-P-C4' energy: -147.147 flat angles P-C4'-P energy: -101.924 tors. eta vs tors. theta energy: -216.437 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2365.537575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.537575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.539620 (E_RNA) where: Base-Base interactions energy: -1682.437 where: short stacking energy: -695.283 Base-Backbone interact. energy: -2.539 local terms energy: -684.563306 where: bonds (distance) C4'-P energy: -120.424 bonds (distance) P-C4' energy: -117.912 flat angles C4'-P-C4' energy: -148.615 flat angles P-C4'-P energy: -92.968 tors. eta vs tors. theta energy: -204.646 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: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2324.972980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.972980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.817515 (E_RNA) where: Base-Base interactions energy: -1669.974 where: short stacking energy: -677.143 Base-Backbone interact. energy: -2.577 local terms energy: -656.266407 where: bonds (distance) C4'-P energy: -114.302 bonds (distance) P-C4' energy: -111.732 flat angles C4'-P-C4' energy: -130.839 flat angles P-C4'-P energy: -97.843 tors. eta vs tors. theta energy: -201.550 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2292.187992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.187992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.073552 (E_RNA) where: Base-Base interactions energy: -1666.237 where: short stacking energy: -679.490 Base-Backbone interact. energy: -1.225 local terms energy: -630.611685 where: bonds (distance) C4'-P energy: -90.391 bonds (distance) P-C4' energy: -113.704 flat angles C4'-P-C4' energy: -141.656 flat angles P-C4'-P energy: -92.798 tors. eta vs tors. theta energy: -192.062 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: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -2207.131759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.131759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.951435 (E_RNA) where: Base-Base interactions energy: -1618.297 where: short stacking energy: -662.467 Base-Backbone interact. energy: 1.262 local terms energy: -596.916808 where: bonds (distance) C4'-P energy: -108.135 bonds (distance) P-C4' energy: -85.438 flat angles C4'-P-C4' energy: -134.836 flat angles P-C4'-P energy: -73.864 tors. eta vs tors. theta energy: -194.644 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -2098.899444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.899444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.604700 (E_RNA) where: Base-Base interactions energy: -1513.682 where: short stacking energy: -600.016 Base-Backbone interact. energy: -4.324 local terms energy: -587.598750 where: bonds (distance) C4'-P energy: -92.709 bonds (distance) P-C4' energy: -123.536 flat angles C4'-P-C4' energy: -126.273 flat angles P-C4'-P energy: -75.505 tors. eta vs tors. theta energy: -169.577 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: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1975.168264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.168264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.412525 (E_RNA) where: Base-Base interactions energy: -1404.953 where: short stacking energy: -565.831 Base-Backbone interact. energy: 1.501 local terms energy: -585.960270 where: bonds (distance) C4'-P energy: -104.576 bonds (distance) P-C4' energy: -101.938 flat angles C4'-P-C4' energy: -127.391 flat angles P-C4'-P energy: -79.522 tors. eta vs tors. theta energy: -172.534 Dist. restrs. and SS energy: 14.244 (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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2594.226514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.226514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.229334 (E_RNA) where: Base-Base interactions energy: -1873.805 where: short stacking energy: -767.383 Base-Backbone interact. energy: -3.416 local terms energy: -719.008314 where: bonds (distance) C4'-P energy: -108.760 bonds (distance) P-C4' energy: -133.320 flat angles C4'-P-C4' energy: -157.371 flat angles P-C4'-P energy: -106.829 tors. eta vs tors. theta energy: -212.728 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2486.464334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.464334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.901075 (E_RNA) where: Base-Base interactions energy: -1771.583 where: short stacking energy: -730.904 Base-Backbone interact. energy: -1.523 local terms energy: -716.794714 where: bonds (distance) C4'-P energy: -118.806 bonds (distance) P-C4' energy: -132.323 flat angles C4'-P-C4' energy: -159.961 flat angles P-C4'-P energy: -96.576 tors. eta vs tors. theta energy: -209.129 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: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2456.174187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.174187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.860751 (E_RNA) where: Base-Base interactions energy: -1776.475 where: short stacking energy: -733.730 Base-Backbone interact. energy: -3.340 local terms energy: -679.046130 where: bonds (distance) C4'-P energy: -125.013 bonds (distance) P-C4' energy: -110.492 flat angles C4'-P-C4' energy: -144.255 flat angles P-C4'-P energy: -91.916 tors. eta vs tors. theta energy: -207.370 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: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2430.331787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.331787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.683383 (E_RNA) where: Base-Base interactions energy: -1742.233 where: short stacking energy: -735.481 Base-Backbone interact. energy: -2.556 local terms energy: -688.894569 where: bonds (distance) C4'-P energy: -112.225 bonds (distance) P-C4' energy: -113.715 flat angles C4'-P-C4' energy: -147.350 flat angles P-C4'-P energy: -94.439 tors. eta vs tors. theta energy: -221.165 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2359.360247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.360247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.422438 (E_RNA) where: Base-Base interactions energy: -1682.918 where: short stacking energy: -695.900 Base-Backbone interact. energy: 0.808 local terms energy: -682.312168 where: bonds (distance) C4'-P energy: -131.827 bonds (distance) P-C4' energy: -102.083 flat angles C4'-P-C4' energy: -145.252 flat angles P-C4'-P energy: -92.644 tors. eta vs tors. theta energy: -210.506 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -2294.853244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.853244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.722423 (E_RNA) where: Base-Base interactions energy: -1661.607 where: short stacking energy: -686.530 Base-Backbone interact. energy: 0.230 local terms energy: -637.345311 where: bonds (distance) C4'-P energy: -109.884 bonds (distance) P-C4' energy: -104.137 flat angles C4'-P-C4' energy: -128.798 flat angles P-C4'-P energy: -93.816 tors. eta vs tors. theta energy: -200.711 Dist. restrs. and SS energy: 3.869 (S_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: 258 Temperature: 1.200000 Total energy: -2236.787044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.787044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.141969 (E_RNA) where: Base-Base interactions energy: -1623.400 where: short stacking energy: -648.443 Base-Backbone interact. energy: -3.994 local terms energy: -615.748456 where: bonds (distance) C4'-P energy: -99.578 bonds (distance) P-C4' energy: -115.121 flat angles C4'-P-C4' energy: -133.055 flat angles P-C4'-P energy: -88.776 tors. eta vs tors. theta energy: -179.219 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -2202.374381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.374381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.482462 (E_RNA) where: Base-Base interactions energy: -1593.277 where: short stacking energy: -641.393 Base-Backbone interact. energy: -0.122 local terms energy: -615.083515 where: bonds (distance) C4'-P energy: -105.354 bonds (distance) P-C4' energy: -115.112 flat angles C4'-P-C4' energy: -130.490 flat angles P-C4'-P energy: -78.945 tors. eta vs tors. theta energy: -185.182 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -2075.105932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.105932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.557153 (E_RNA) where: Base-Base interactions energy: -1517.492 where: short stacking energy: -590.098 Base-Backbone interact. energy: 0.199 local terms energy: -564.263307 where: bonds (distance) C4'-P energy: -93.490 bonds (distance) P-C4' energy: -100.178 flat angles C4'-P-C4' energy: -122.992 flat angles P-C4'-P energy: -77.797 tors. eta vs tors. theta energy: -169.807 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -2031.117990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.117990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.788337 (E_RNA) where: Base-Base interactions energy: -1473.435 where: short stacking energy: -587.935 Base-Backbone interact. energy: -1.236 local terms energy: -564.117057 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -109.002 flat angles C4'-P-C4' energy: -127.736 flat angles P-C4'-P energy: -71.702 tors. eta vs tors. theta energy: -179.894 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2568.329240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.329240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.530461 (E_RNA) where: Base-Base interactions energy: -1845.211 where: short stacking energy: -772.820 Base-Backbone interact. energy: -3.046 local terms energy: -721.273554 where: bonds (distance) C4'-P energy: -122.316 bonds (distance) P-C4' energy: -133.070 flat angles C4'-P-C4' energy: -146.225 flat angles P-C4'-P energy: -104.065 tors. eta vs tors. theta energy: -215.597 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2511.521164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.521164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.116955 (E_RNA) where: Base-Base interactions energy: -1803.798 where: short stacking energy: -731.816 Base-Backbone interact. energy: 0.788 local terms energy: -711.107109 where: bonds (distance) C4'-P energy: -121.512 bonds (distance) P-C4' energy: -134.869 flat angles C4'-P-C4' energy: -144.122 flat angles P-C4'-P energy: -100.594 tors. eta vs tors. theta energy: -210.010 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: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2436.162462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.162462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.083588 (E_RNA) where: Base-Base interactions energy: -1768.238 where: short stacking energy: -746.686 Base-Backbone interact. energy: 1.670 local terms energy: -672.515468 where: bonds (distance) C4'-P energy: -99.857 bonds (distance) P-C4' energy: -116.681 flat angles C4'-P-C4' energy: -148.770 flat angles P-C4'-P energy: -90.627 tors. eta vs tors. theta energy: -216.581 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2449.593536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.593536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.986658 (E_RNA) where: Base-Base interactions energy: -1749.033 where: short stacking energy: -718.404 Base-Backbone interact. energy: -1.634 local terms energy: -701.319788 where: bonds (distance) C4'-P energy: -131.344 bonds (distance) P-C4' energy: -111.272 flat angles C4'-P-C4' energy: -144.371 flat angles P-C4'-P energy: -99.201 tors. eta vs tors. theta energy: -215.132 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2349.162942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.162942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.617874 (E_RNA) where: Base-Base interactions energy: -1699.083 where: short stacking energy: -694.531 Base-Backbone interact. energy: -2.088 local terms energy: -653.447615 where: bonds (distance) C4'-P energy: -112.893 bonds (distance) P-C4' energy: -101.326 flat angles C4'-P-C4' energy: -140.148 flat angles P-C4'-P energy: -98.739 tors. eta vs tors. theta energy: -200.342 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2281.641506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.641506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.431421 (E_RNA) where: Base-Base interactions energy: -1676.812 where: short stacking energy: -673.647 Base-Backbone interact. energy: 1.091 local terms energy: -610.710234 where: bonds (distance) C4'-P energy: -116.065 bonds (distance) P-C4' energy: -98.134 flat angles C4'-P-C4' energy: -127.111 flat angles P-C4'-P energy: -82.033 tors. eta vs tors. theta energy: -187.367 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2249.057938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.057938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.874921 (E_RNA) where: Base-Base interactions energy: -1657.101 where: short stacking energy: -663.461 Base-Backbone interact. energy: -2.916 local terms energy: -593.858076 where: bonds (distance) C4'-P energy: -89.398 bonds (distance) P-C4' energy: -108.027 flat angles C4'-P-C4' energy: -120.657 flat angles P-C4'-P energy: -87.581 tors. eta vs tors. theta energy: -188.195 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -2224.757237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.757237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.774257 (E_RNA) where: Base-Base interactions energy: -1628.244 where: short stacking energy: -673.374 Base-Backbone interact. energy: 4.447 local terms energy: -608.977717 where: bonds (distance) C4'-P energy: -121.168 bonds (distance) P-C4' energy: -113.301 flat angles C4'-P-C4' energy: -122.682 flat angles P-C4'-P energy: -62.580 tors. eta vs tors. theta energy: -189.247 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -2097.405676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.405676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.223020 (E_RNA) where: Base-Base interactions energy: -1512.418 where: short stacking energy: -618.634 Base-Backbone interact. energy: 4.878 local terms energy: -591.683090 where: bonds (distance) C4'-P energy: -107.974 bonds (distance) P-C4' energy: -92.560 flat angles C4'-P-C4' energy: -124.465 flat angles P-C4'-P energy: -79.780 tors. eta vs tors. theta energy: -186.905 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -2058.175057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.175057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.874288 (E_RNA) where: Base-Base interactions energy: -1468.165 where: short stacking energy: -565.640 Base-Backbone interact. energy: -2.322 local terms energy: -592.387908 where: bonds (distance) C4'-P energy: -112.632 bonds (distance) P-C4' energy: -121.166 flat angles C4'-P-C4' energy: -106.399 flat angles P-C4'-P energy: -70.946 tors. eta vs tors. theta energy: -181.244 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: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2561.929376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.929376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.402954 (E_RNA) where: Base-Base interactions energy: -1827.206 where: short stacking energy: -750.567 Base-Backbone interact. energy: -2.533 local terms energy: -735.664488 where: bonds (distance) C4'-P energy: -117.520 bonds (distance) P-C4' energy: -131.167 flat angles C4'-P-C4' energy: -153.274 flat angles P-C4'-P energy: -114.936 tors. eta vs tors. theta energy: -218.768 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: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2512.856614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.856614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.028911 (E_RNA) where: Base-Base interactions energy: -1789.925 where: short stacking energy: -740.941 Base-Backbone interact. energy: -2.521 local terms energy: -722.583837 where: bonds (distance) C4'-P energy: -123.480 bonds (distance) P-C4' energy: -133.934 flat angles C4'-P-C4' energy: -153.758 flat angles P-C4'-P energy: -105.170 tors. eta vs tors. theta energy: -206.242 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2454.782819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.782819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.075497 (E_RNA) where: Base-Base interactions energy: -1764.612 where: short stacking energy: -724.252 Base-Backbone interact. energy: 0.409 local terms energy: -693.872757 where: bonds (distance) C4'-P energy: -119.189 bonds (distance) P-C4' energy: -115.987 flat angles C4'-P-C4' energy: -145.601 flat angles P-C4'-P energy: -96.654 tors. eta vs tors. theta energy: -216.441 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: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2391.999791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.999791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.890254 (E_RNA) where: Base-Base interactions energy: -1720.962 where: short stacking energy: -715.839 Base-Backbone interact. energy: -2.635 local terms energy: -672.293069 where: bonds (distance) C4'-P energy: -119.810 bonds (distance) P-C4' energy: -113.063 flat angles C4'-P-C4' energy: -145.732 flat angles P-C4'-P energy: -90.490 tors. eta vs tors. theta energy: -203.198 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: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2374.552871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.552871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.216222 (E_RNA) where: Base-Base interactions energy: -1703.939 where: short stacking energy: -688.537 Base-Backbone interact. energy: -1.704 local terms energy: -672.572605 where: bonds (distance) C4'-P energy: -112.917 bonds (distance) P-C4' energy: -123.911 flat angles C4'-P-C4' energy: -144.921 flat angles P-C4'-P energy: -88.253 tors. eta vs tors. theta energy: -202.571 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: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2276.717632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.717632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.047918 (E_RNA) where: Base-Base interactions energy: -1643.065 where: short stacking energy: -664.286 Base-Backbone interact. energy: 1.506 local terms energy: -638.488518 where: bonds (distance) C4'-P energy: -114.187 bonds (distance) P-C4' energy: -109.288 flat angles C4'-P-C4' energy: -139.769 flat angles P-C4'-P energy: -80.320 tors. eta vs tors. theta energy: -194.924 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2236.465752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.465752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.479659 (E_RNA) where: Base-Base interactions energy: -1598.833 where: short stacking energy: -655.676 Base-Backbone interact. energy: 2.166 local terms energy: -645.812816 where: bonds (distance) C4'-P energy: -116.467 bonds (distance) P-C4' energy: -119.308 flat angles C4'-P-C4' energy: -130.194 flat angles P-C4'-P energy: -85.749 tors. eta vs tors. theta energy: -194.094 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -2178.478079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.478079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.830185 (E_RNA) where: Base-Base interactions energy: -1558.309 where: short stacking energy: -637.909 Base-Backbone interact. energy: -1.960 local terms energy: -626.561237 where: bonds (distance) C4'-P energy: -104.501 bonds (distance) P-C4' energy: -102.700 flat angles C4'-P-C4' energy: -134.763 flat angles P-C4'-P energy: -98.731 tors. eta vs tors. theta energy: -185.867 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -2088.921023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.921023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.253240 (E_RNA) where: Base-Base interactions energy: -1520.115 where: short stacking energy: -602.316 Base-Backbone interact. energy: -2.422 local terms energy: -574.715954 where: bonds (distance) C4'-P energy: -96.683 bonds (distance) P-C4' energy: -102.853 flat angles C4'-P-C4' energy: -118.805 flat angles P-C4'-P energy: -74.047 tors. eta vs tors. theta energy: -182.328 Dist. restrs. and SS energy: 8.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -2048.227570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.227570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.200320 (E_RNA) where: Base-Base interactions energy: -1496.354 where: short stacking energy: -594.914 Base-Backbone interact. energy: 6.556 local terms energy: -561.401921 where: bonds (distance) C4'-P energy: -89.920 bonds (distance) P-C4' energy: -80.914 flat angles C4'-P-C4' energy: -138.288 flat angles P-C4'-P energy: -75.150 tors. eta vs tors. theta energy: -177.129 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: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2531.926336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.926336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.379452 (E_RNA) where: Base-Base interactions energy: -1791.834 where: short stacking energy: -722.040 Base-Backbone interact. energy: -0.015 local terms energy: -742.530955 where: bonds (distance) C4'-P energy: -122.085 bonds (distance) P-C4' energy: -141.339 flat angles C4'-P-C4' energy: -155.044 flat angles P-C4'-P energy: -108.766 tors. eta vs tors. theta energy: -215.297 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: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2510.112751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.112751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.839912 (E_RNA) where: Base-Base interactions energy: -1821.676 where: short stacking energy: -757.485 Base-Backbone interact. energy: -2.654 local terms energy: -687.510493 where: bonds (distance) C4'-P energy: -130.007 bonds (distance) P-C4' energy: -114.436 flat angles C4'-P-C4' energy: -148.041 flat angles P-C4'-P energy: -84.038 tors. eta vs tors. theta energy: -210.989 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2435.995776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.995776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.827121 (E_RNA) where: Base-Base interactions energy: -1754.633 where: short stacking energy: -715.752 Base-Backbone interact. energy: -0.660 local terms energy: -683.535061 where: bonds (distance) C4'-P energy: -115.286 bonds (distance) P-C4' energy: -120.003 flat angles C4'-P-C4' energy: -136.721 flat angles P-C4'-P energy: -109.911 tors. eta vs tors. theta energy: -201.615 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: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2436.307653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.307653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.743913 (E_RNA) where: Base-Base interactions energy: -1742.136 where: short stacking energy: -700.781 Base-Backbone interact. energy: -2.102 local terms energy: -695.506190 where: bonds (distance) C4'-P energy: -122.723 bonds (distance) P-C4' energy: -128.060 flat angles C4'-P-C4' energy: -136.561 flat angles P-C4'-P energy: -99.059 tors. eta vs tors. theta energy: -209.104 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: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2375.732959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.732959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.728837 (E_RNA) where: Base-Base interactions energy: -1719.502 where: short stacking energy: -702.060 Base-Backbone interact. energy: 1.174 local terms energy: -662.400943 where: bonds (distance) C4'-P energy: -95.262 bonds (distance) P-C4' energy: -127.060 flat angles C4'-P-C4' energy: -141.104 flat angles P-C4'-P energy: -97.260 tors. eta vs tors. theta energy: -201.716 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: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2280.904665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.904665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.400541 (E_RNA) where: Base-Base interactions energy: -1632.928 where: short stacking energy: -661.149 Base-Backbone interact. energy: -2.530 local terms energy: -649.942359 where: bonds (distance) C4'-P energy: -111.330 bonds (distance) P-C4' energy: -116.240 flat angles C4'-P-C4' energy: -137.017 flat angles P-C4'-P energy: -92.098 tors. eta vs tors. theta energy: -193.257 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: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2252.081576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.081576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.676430 (E_RNA) where: Base-Base interactions energy: -1641.254 where: short stacking energy: -664.601 Base-Backbone interact. energy: 0.187 local terms energy: -616.609412 where: bonds (distance) C4'-P energy: -97.833 bonds (distance) P-C4' energy: -104.769 flat angles C4'-P-C4' energy: -127.039 flat angles P-C4'-P energy: -85.101 tors. eta vs tors. theta energy: -201.868 Dist. restrs. and SS energy: 5.595 (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: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -2187.334049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.334049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.103831 (E_RNA) where: Base-Base interactions energy: -1580.955 where: short stacking energy: -629.809 Base-Backbone interact. energy: -0.403 local terms energy: -609.745694 where: bonds (distance) C4'-P energy: -107.521 bonds (distance) P-C4' energy: -101.608 flat angles C4'-P-C4' energy: -130.553 flat angles P-C4'-P energy: -83.766 tors. eta vs tors. theta energy: -186.298 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -2085.895013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.895013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.730928 (E_RNA) where: Base-Base interactions energy: -1519.949 where: short stacking energy: -639.448 Base-Backbone interact. energy: -1.617 local terms energy: -582.164929 where: bonds (distance) C4'-P energy: -106.270 bonds (distance) P-C4' energy: -92.467 flat angles C4'-P-C4' energy: -131.820 flat angles P-C4'-P energy: -78.533 tors. eta vs tors. theta energy: -173.075 Dist. restrs. and SS energy: 17.836 (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: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -2019.760800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.760800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.098552 (E_RNA) where: Base-Base interactions energy: -1477.709 where: short stacking energy: -597.598 Base-Backbone interact. energy: -2.034 local terms energy: -548.356002 where: bonds (distance) C4'-P energy: -101.395 bonds (distance) P-C4' energy: -79.455 flat angles C4'-P-C4' energy: -131.611 flat angles P-C4'-P energy: -80.370 tors. eta vs tors. theta energy: -155.525 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2556.553207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.553207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.262837 (E_RNA) where: Base-Base interactions energy: -1820.517 where: short stacking energy: -755.386 Base-Backbone interact. energy: 1.140 local terms energy: -738.885505 where: bonds (distance) C4'-P energy: -125.121 bonds (distance) P-C4' energy: -130.843 flat angles C4'-P-C4' energy: -153.840 flat angles P-C4'-P energy: -111.175 tors. eta vs tors. theta energy: -217.906 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: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2530.022113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.022113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.401139 (E_RNA) where: Base-Base interactions energy: -1818.537 where: short stacking energy: -744.019 Base-Backbone interact. energy: -1.037 local terms energy: -714.827441 where: bonds (distance) C4'-P energy: -123.392 bonds (distance) P-C4' energy: -124.923 flat angles C4'-P-C4' energy: -144.262 flat angles P-C4'-P energy: -105.731 tors. eta vs tors. theta energy: -216.518 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: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2452.132060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.132060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.431698 (E_RNA) where: Base-Base interactions energy: -1746.066 where: short stacking energy: -709.463 Base-Backbone interact. energy: -1.279 local terms energy: -709.087146 where: bonds (distance) C4'-P energy: -120.275 bonds (distance) P-C4' energy: -131.875 flat angles C4'-P-C4' energy: -147.612 flat angles P-C4'-P energy: -99.934 tors. eta vs tors. theta energy: -209.392 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2412.466965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.466965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.701531 (E_RNA) where: Base-Base interactions energy: -1735.360 where: short stacking energy: -719.044 Base-Backbone interact. energy: -1.336 local terms energy: -679.005477 where: bonds (distance) C4'-P energy: -118.246 bonds (distance) P-C4' energy: -111.587 flat angles C4'-P-C4' energy: -148.227 flat angles P-C4'-P energy: -94.500 tors. eta vs tors. theta energy: -206.445 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2339.947258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.947258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.905431 (E_RNA) where: Base-Base interactions energy: -1707.782 where: short stacking energy: -685.920 Base-Backbone interact. energy: -0.800 local terms energy: -635.322977 where: bonds (distance) C4'-P energy: -103.443 bonds (distance) P-C4' energy: -116.955 flat angles C4'-P-C4' energy: -134.001 flat angles P-C4'-P energy: -73.138 tors. eta vs tors. theta energy: -207.786 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: 262 Temperature: 1.150000 Total energy: -2271.653431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.653431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.052225 (E_RNA) where: Base-Base interactions energy: -1635.493 where: short stacking energy: -672.857 Base-Backbone interact. energy: -1.504 local terms energy: -638.055754 where: bonds (distance) C4'-P energy: -96.144 bonds (distance) P-C4' energy: -119.527 flat angles C4'-P-C4' energy: -136.181 flat angles P-C4'-P energy: -90.966 tors. eta vs tors. theta energy: -195.238 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: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2239.821895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.821895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.608805 (E_RNA) where: Base-Base interactions energy: -1622.022 where: short stacking energy: -660.412 Base-Backbone interact. energy: 0.904 local terms energy: -625.491647 where: bonds (distance) C4'-P energy: -95.492 bonds (distance) P-C4' energy: -112.259 flat angles C4'-P-C4' energy: -131.058 flat angles P-C4'-P energy: -85.328 tors. eta vs tors. theta energy: -201.354 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -2170.911452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.911452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.110590 (E_RNA) where: Base-Base interactions energy: -1585.708 where: short stacking energy: -655.179 Base-Backbone interact. energy: 0.453 local terms energy: -588.855563 where: bonds (distance) C4'-P energy: -84.804 bonds (distance) P-C4' energy: -101.578 flat angles C4'-P-C4' energy: -133.415 flat angles P-C4'-P energy: -80.508 tors. eta vs tors. theta energy: -188.552 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -2087.384308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.384308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.287042 (E_RNA) where: Base-Base interactions energy: -1522.515 where: short stacking energy: -641.627 Base-Backbone interact. energy: 0.839 local terms energy: -583.611010 where: bonds (distance) C4'-P energy: -110.472 bonds (distance) P-C4' energy: -102.705 flat angles C4'-P-C4' energy: -130.609 flat angles P-C4'-P energy: -59.078 tors. eta vs tors. theta energy: -180.746 Dist. restrs. and SS energy: 17.903 (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: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1996.434493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.434493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.479226 (E_RNA) where: Base-Base interactions energy: -1466.434 where: short stacking energy: -575.422 Base-Backbone interact. energy: -0.071 local terms energy: -536.974435 where: bonds (distance) C4'-P energy: -91.410 bonds (distance) P-C4' energy: -101.583 flat angles C4'-P-C4' energy: -108.558 flat angles P-C4'-P energy: -78.152 tors. eta vs tors. theta energy: -157.271 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2597.838823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.838823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.060634 (E_RNA) where: Base-Base interactions energy: -1876.651 where: short stacking energy: -778.137 Base-Backbone interact. energy: -0.371 local terms energy: -724.038358 where: bonds (distance) C4'-P energy: -122.687 bonds (distance) P-C4' energy: -140.714 flat angles C4'-P-C4' energy: -150.630 flat angles P-C4'-P energy: -92.604 tors. eta vs tors. theta energy: -217.403 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2514.457318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.457318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.869164 (E_RNA) where: Base-Base interactions energy: -1800.485 where: short stacking energy: -739.358 Base-Backbone interact. energy: -3.826 local terms energy: -713.557948 where: bonds (distance) C4'-P energy: -128.172 bonds (distance) P-C4' energy: -130.347 flat angles C4'-P-C4' energy: -138.429 flat angles P-C4'-P energy: -98.185 tors. eta vs tors. theta energy: -218.424 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2454.912051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.912051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.156047 (E_RNA) where: Base-Base interactions energy: -1766.791 where: short stacking energy: -732.330 Base-Backbone interact. energy: -4.962 local terms energy: -686.402924 where: bonds (distance) C4'-P energy: -124.216 bonds (distance) P-C4' energy: -118.930 flat angles C4'-P-C4' energy: -146.064 flat angles P-C4'-P energy: -85.799 tors. eta vs tors. theta energy: -211.394 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2417.904289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.904289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.831221 (E_RNA) where: Base-Base interactions energy: -1703.932 where: short stacking energy: -703.587 Base-Backbone interact. energy: -1.684 local terms energy: -715.214859 where: bonds (distance) C4'-P energy: -128.838 bonds (distance) P-C4' energy: -130.822 flat angles C4'-P-C4' energy: -144.720 flat angles P-C4'-P energy: -100.657 tors. eta vs tors. theta energy: -210.178 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: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2351.623701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.623701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.023674 (E_RNA) where: Base-Base interactions energy: -1679.633 where: short stacking energy: -673.004 Base-Backbone interact. energy: -2.070 local terms energy: -672.320917 where: bonds (distance) C4'-P energy: -113.532 bonds (distance) P-C4' energy: -122.208 flat angles C4'-P-C4' energy: -141.227 flat angles P-C4'-P energy: -85.754 tors. eta vs tors. theta energy: -209.600 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2278.318242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.318242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.556983 (E_RNA) where: Base-Base interactions energy: -1655.624 where: short stacking energy: -683.545 Base-Backbone interact. energy: -1.076 local terms energy: -623.857436 where: bonds (distance) C4'-P energy: -100.664 bonds (distance) P-C4' energy: -114.161 flat angles C4'-P-C4' energy: -130.813 flat angles P-C4'-P energy: -78.160 tors. eta vs tors. theta energy: -200.059 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: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2273.183362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.183362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.669617 (E_RNA) where: Base-Base interactions energy: -1632.167 where: short stacking energy: -674.585 Base-Backbone interact. energy: -2.716 local terms energy: -645.786733 where: bonds (distance) C4'-P energy: -108.978 bonds (distance) P-C4' energy: -103.410 flat angles C4'-P-C4' energy: -135.843 flat angles P-C4'-P energy: -92.974 tors. eta vs tors. theta energy: -204.580 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -2195.303429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.303429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.877449 (E_RNA) where: Base-Base interactions energy: -1598.953 where: short stacking energy: -644.988 Base-Backbone interact. energy: -2.412 local terms energy: -600.512201 where: bonds (distance) C4'-P energy: -115.637 bonds (distance) P-C4' energy: -81.500 flat angles C4'-P-C4' energy: -131.384 flat angles P-C4'-P energy: -75.780 tors. eta vs tors. theta energy: -196.211 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -2080.622049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.622049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.926363 (E_RNA) where: Base-Base interactions energy: -1532.696 where: short stacking energy: -618.957 Base-Backbone interact. energy: -1.803 local terms energy: -558.427962 where: bonds (distance) C4'-P energy: -95.294 bonds (distance) P-C4' energy: -105.877 flat angles C4'-P-C4' energy: -110.912 flat angles P-C4'-P energy: -71.418 tors. eta vs tors. theta energy: -174.926 Dist. restrs. and SS energy: 12.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -2026.667942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.667942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.357321 (E_RNA) where: Base-Base interactions energy: -1493.415 where: short stacking energy: -612.151 Base-Backbone interact. energy: -2.166 local terms energy: -542.776694 where: bonds (distance) C4'-P energy: -111.410 bonds (distance) P-C4' energy: -99.328 flat angles C4'-P-C4' energy: -109.813 flat angles P-C4'-P energy: -54.881 tors. eta vs tors. theta energy: -167.346 Dist. restrs. and SS energy: 11.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2579.409041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.409041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.067602 (E_RNA) where: Base-Base interactions energy: -1855.288 where: short stacking energy: -762.839 Base-Backbone interact. energy: -1.992 local terms energy: -723.788265 where: bonds (distance) C4'-P energy: -114.157 bonds (distance) P-C4' energy: -135.290 flat angles C4'-P-C4' energy: -153.142 flat angles P-C4'-P energy: -108.949 tors. eta vs tors. theta energy: -212.250 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2506.117256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.117256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.680187 (E_RNA) where: Base-Base interactions energy: -1779.110 where: short stacking energy: -740.986 Base-Backbone interact. energy: -2.544 local terms energy: -729.025862 where: bonds (distance) C4'-P energy: -132.683 bonds (distance) P-C4' energy: -117.389 flat angles C4'-P-C4' energy: -150.598 flat angles P-C4'-P energy: -112.843 tors. eta vs tors. theta energy: -215.513 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2454.180476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.180476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.412513 (E_RNA) where: Base-Base interactions energy: -1761.073 where: short stacking energy: -701.330 Base-Backbone interact. energy: 1.902 local terms energy: -698.241082 where: bonds (distance) C4'-P energy: -115.467 bonds (distance) P-C4' energy: -130.061 flat angles C4'-P-C4' energy: -149.060 flat angles P-C4'-P energy: -94.753 tors. eta vs tors. theta energy: -208.900 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2399.598171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.598171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.841791 (E_RNA) where: Base-Base interactions energy: -1724.516 where: short stacking energy: -723.918 Base-Backbone interact. energy: -1.955 local terms energy: -678.370144 where: bonds (distance) C4'-P energy: -113.294 bonds (distance) P-C4' energy: -123.324 flat angles C4'-P-C4' energy: -141.553 flat angles P-C4'-P energy: -85.475 tors. eta vs tors. theta energy: -214.724 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: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2382.766583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.766583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.481836 (E_RNA) where: Base-Base interactions energy: -1707.693 where: short stacking energy: -715.010 Base-Backbone interact. energy: -2.878 local terms energy: -673.910979 where: bonds (distance) C4'-P energy: -124.260 bonds (distance) P-C4' energy: -117.432 flat angles C4'-P-C4' energy: -135.110 flat angles P-C4'-P energy: -91.994 tors. eta vs tors. theta energy: -205.115 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2300.963890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.963890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.361014 (E_RNA) where: Base-Base interactions energy: -1680.805 where: short stacking energy: -690.038 Base-Backbone interact. energy: 0.126 local terms energy: -623.681668 where: bonds (distance) C4'-P energy: -110.414 bonds (distance) P-C4' energy: -87.768 flat angles C4'-P-C4' energy: -132.929 flat angles P-C4'-P energy: -88.011 tors. eta vs tors. theta energy: -204.559 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2282.098921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.098921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.837750 (E_RNA) where: Base-Base interactions energy: -1637.034 where: short stacking energy: -669.787 Base-Backbone interact. energy: -3.300 local terms energy: -645.503412 where: bonds (distance) C4'-P energy: -104.808 bonds (distance) P-C4' energy: -123.264 flat angles C4'-P-C4' energy: -140.369 flat angles P-C4'-P energy: -80.438 tors. eta vs tors. theta energy: -196.625 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -2170.355147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.355147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.903257 (E_RNA) where: Base-Base interactions energy: -1560.246 where: short stacking energy: -661.491 Base-Backbone interact. energy: 2.451 local terms energy: -618.108101 where: bonds (distance) C4'-P energy: -96.014 bonds (distance) P-C4' energy: -115.764 flat angles C4'-P-C4' energy: -127.839 flat angles P-C4'-P energy: -89.308 tors. eta vs tors. theta energy: -189.183 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -2109.241356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.241356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.259768 (E_RNA) where: Base-Base interactions energy: -1514.183 where: short stacking energy: -599.700 Base-Backbone interact. energy: -0.652 local terms energy: -602.425243 where: bonds (distance) C4'-P energy: -100.577 bonds (distance) P-C4' energy: -107.470 flat angles C4'-P-C4' energy: -127.279 flat angles P-C4'-P energy: -82.372 tors. eta vs tors. theta energy: -184.727 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -2026.059003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.059003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.044065 (E_RNA) where: Base-Base interactions energy: -1485.870 where: short stacking energy: -580.061 Base-Backbone interact. energy: 3.681 local terms energy: -556.855031 where: bonds (distance) C4'-P energy: -102.019 bonds (distance) P-C4' energy: -88.725 flat angles C4'-P-C4' energy: -127.520 flat angles P-C4'-P energy: -88.761 tors. eta vs tors. theta energy: -149.830 Dist. restrs. and SS energy: 12.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2575.914567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.914567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.528761 (E_RNA) where: Base-Base interactions energy: -1843.807 where: short stacking energy: -733.925 Base-Backbone interact. energy: -2.695 local terms energy: -733.026170 where: bonds (distance) C4'-P energy: -125.979 bonds (distance) P-C4' energy: -124.540 flat angles C4'-P-C4' energy: -150.084 flat angles P-C4'-P energy: -110.958 tors. eta vs tors. theta energy: -221.465 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2540.166595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.166595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.548671 (E_RNA) where: Base-Base interactions energy: -1822.667 where: short stacking energy: -762.880 Base-Backbone interact. energy: -1.843 local terms energy: -719.038821 where: bonds (distance) C4'-P energy: -131.827 bonds (distance) P-C4' energy: -125.406 flat angles C4'-P-C4' energy: -149.335 flat angles P-C4'-P energy: -94.995 tors. eta vs tors. theta energy: -217.475 Dist. restrs. and SS energy: 3.382 (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: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2443.419890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.419890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.809739 (E_RNA) where: Base-Base interactions energy: -1739.443 where: short stacking energy: -737.165 Base-Backbone interact. energy: -1.131 local terms energy: -707.234968 where: bonds (distance) C4'-P energy: -129.152 bonds (distance) P-C4' energy: -131.281 flat angles C4'-P-C4' energy: -146.921 flat angles P-C4'-P energy: -85.320 tors. eta vs tors. theta energy: -214.560 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: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2376.335803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.335803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.384405 (E_RNA) where: Base-Base interactions energy: -1710.044 where: short stacking energy: -698.973 Base-Backbone interact. energy: -1.908 local terms energy: -666.432167 where: bonds (distance) C4'-P energy: -104.975 bonds (distance) P-C4' energy: -119.850 flat angles C4'-P-C4' energy: -144.475 flat angles P-C4'-P energy: -89.085 tors. eta vs tors. theta energy: -208.048 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2363.954678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.954678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.381791 (E_RNA) where: Base-Base interactions energy: -1700.199 where: short stacking energy: -717.506 Base-Backbone interact. energy: -1.958 local terms energy: -665.224817 where: bonds (distance) C4'-P energy: -120.773 bonds (distance) P-C4' energy: -115.065 flat angles C4'-P-C4' energy: -133.246 flat angles P-C4'-P energy: -95.474 tors. eta vs tors. theta energy: -200.666 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2311.825837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.825837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.850359 (E_RNA) where: Base-Base interactions energy: -1658.387 where: short stacking energy: -692.789 Base-Backbone interact. energy: -3.017 local terms energy: -656.446784 where: bonds (distance) C4'-P energy: -90.431 bonds (distance) P-C4' energy: -127.271 flat angles C4'-P-C4' energy: -147.094 flat angles P-C4'-P energy: -89.577 tors. eta vs tors. theta energy: -202.073 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2295.333592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.333592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.245508 (E_RNA) where: Base-Base interactions energy: -1677.560 where: short stacking energy: -696.510 Base-Backbone interact. energy: -4.104 local terms energy: -616.581417 where: bonds (distance) C4'-P energy: -98.548 bonds (distance) P-C4' energy: -103.926 flat angles C4'-P-C4' energy: -129.701 flat angles P-C4'-P energy: -90.283 tors. eta vs tors. theta energy: -194.123 Dist. restrs. and SS energy: 2.912 (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: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -2152.621922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.621922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.243965 (E_RNA) where: Base-Base interactions energy: -1515.401 where: short stacking energy: -614.137 Base-Backbone interact. energy: -1.757 local terms energy: -643.085800 where: bonds (distance) C4'-P energy: -117.451 bonds (distance) P-C4' energy: -102.055 flat angles C4'-P-C4' energy: -135.810 flat angles P-C4'-P energy: -91.915 tors. eta vs tors. theta energy: -195.854 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -2091.908390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.908390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.207963 (E_RNA) where: Base-Base interactions energy: -1508.467 where: short stacking energy: -600.967 Base-Backbone interact. energy: -1.228 local terms energy: -590.512588 where: bonds (distance) C4'-P energy: -102.692 bonds (distance) P-C4' energy: -115.379 flat angles C4'-P-C4' energy: -126.853 flat angles P-C4'-P energy: -72.942 tors. eta vs tors. theta energy: -172.647 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -2059.173658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.173658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.084441 (E_RNA) where: Base-Base interactions energy: -1499.729 where: short stacking energy: -619.275 Base-Backbone interact. energy: -2.487 local terms energy: -564.868465 where: bonds (distance) C4'-P energy: -95.698 bonds (distance) P-C4' energy: -94.919 flat angles C4'-P-C4' energy: -118.065 flat angles P-C4'-P energy: -72.505 tors. eta vs tors. theta energy: -183.682 Dist. restrs. and SS energy: 7.911 (S_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: 266 Temperature: 0.900000 Total energy: -2570.853303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.853303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.910495 (E_RNA) where: Base-Base interactions energy: -1826.021 where: short stacking energy: -752.865 Base-Backbone interact. energy: 0.265 local terms energy: -749.154247 where: bonds (distance) C4'-P energy: -137.333 bonds (distance) P-C4' energy: -129.463 flat angles C4'-P-C4' energy: -155.668 flat angles P-C4'-P energy: -100.585 tors. eta vs tors. theta energy: -226.105 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: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2516.097217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.097217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.372432 (E_RNA) where: Base-Base interactions energy: -1806.811 where: short stacking energy: -736.693 Base-Backbone interact. energy: -0.925 local terms energy: -710.636681 where: bonds (distance) C4'-P energy: -112.750 bonds (distance) P-C4' energy: -139.314 flat angles C4'-P-C4' energy: -145.531 flat angles P-C4'-P energy: -100.260 tors. eta vs tors. theta energy: -212.783 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: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2435.919636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.919636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.527472 (E_RNA) where: Base-Base interactions energy: -1739.374 where: short stacking energy: -734.846 Base-Backbone interact. energy: -3.121 local terms energy: -697.031914 where: bonds (distance) C4'-P energy: -115.804 bonds (distance) P-C4' energy: -127.103 flat angles C4'-P-C4' energy: -153.673 flat angles P-C4'-P energy: -92.968 tors. eta vs tors. theta energy: -207.484 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: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2423.709844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.709844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.861292 (E_RNA) where: Base-Base interactions energy: -1723.038 where: short stacking energy: -718.558 Base-Backbone interact. energy: -0.731 local terms energy: -703.092533 where: bonds (distance) C4'-P energy: -122.092 bonds (distance) P-C4' energy: -128.111 flat angles C4'-P-C4' energy: -149.788 flat angles P-C4'-P energy: -92.985 tors. eta vs tors. theta energy: -210.117 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2370.589073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.589073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.876276 (E_RNA) where: Base-Base interactions energy: -1700.549 where: short stacking energy: -691.700 Base-Backbone interact. energy: -1.916 local terms energy: -671.411827 where: bonds (distance) C4'-P energy: -99.663 bonds (distance) P-C4' energy: -123.692 flat angles C4'-P-C4' energy: -145.949 flat angles P-C4'-P energy: -95.992 tors. eta vs tors. theta energy: -206.115 Dist. restrs. and SS energy: 3.287 (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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2310.325590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.325590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.005628 (E_RNA) where: Base-Base interactions energy: -1641.933 where: short stacking energy: -682.502 Base-Backbone interact. energy: -2.153 local terms energy: -668.919341 where: bonds (distance) C4'-P energy: -112.879 bonds (distance) P-C4' energy: -114.673 flat angles C4'-P-C4' energy: -133.762 flat angles P-C4'-P energy: -97.046 tors. eta vs tors. theta energy: -210.559 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2263.810339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.810339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.245137 (E_RNA) where: Base-Base interactions energy: -1652.201 where: short stacking energy: -686.899 Base-Backbone interact. energy: -0.567 local terms energy: -613.476956 where: bonds (distance) C4'-P energy: -99.839 bonds (distance) P-C4' energy: -101.335 flat angles C4'-P-C4' energy: -128.181 flat angles P-C4'-P energy: -86.253 tors. eta vs tors. theta energy: -197.870 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -2146.065076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.065076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.903205 (E_RNA) where: Base-Base interactions energy: -1555.081 where: short stacking energy: -623.902 Base-Backbone interact. energy: 1.101 local terms energy: -600.922648 where: bonds (distance) C4'-P energy: -100.837 bonds (distance) P-C4' energy: -98.532 flat angles C4'-P-C4' energy: -131.087 flat angles P-C4'-P energy: -94.437 tors. eta vs tors. theta energy: -176.029 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -2115.928542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.928542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.548387 (E_RNA) where: Base-Base interactions energy: -1521.637 where: short stacking energy: -618.785 Base-Backbone interact. energy: -1.386 local terms energy: -599.524726 where: bonds (distance) C4'-P energy: -109.292 bonds (distance) P-C4' energy: -96.773 flat angles C4'-P-C4' energy: -136.172 flat angles P-C4'-P energy: -82.316 tors. eta vs tors. theta energy: -174.972 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -2044.068648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.068648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.507796 (E_RNA) where: Base-Base interactions energy: -1510.077 where: short stacking energy: -612.296 Base-Backbone interact. energy: 1.455 local terms energy: -546.886366 where: bonds (distance) C4'-P energy: -102.626 bonds (distance) P-C4' energy: -98.416 flat angles C4'-P-C4' energy: -105.559 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -174.885 Dist. restrs. and SS energy: 11.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2553.508406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.508406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.792182 (E_RNA) where: Base-Base interactions energy: -1825.312 where: short stacking energy: -754.718 Base-Backbone interact. energy: -3.490 local terms energy: -726.990870 where: bonds (distance) C4'-P energy: -125.019 bonds (distance) P-C4' energy: -117.994 flat angles C4'-P-C4' energy: -159.492 flat angles P-C4'-P energy: -106.145 tors. eta vs tors. theta energy: -218.341 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: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2524.641318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.641318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.764433 (E_RNA) where: Base-Base interactions energy: -1805.531 where: short stacking energy: -742.239 Base-Backbone interact. energy: -3.777 local terms energy: -718.455959 where: bonds (distance) C4'-P energy: -123.484 bonds (distance) P-C4' energy: -123.552 flat angles C4'-P-C4' energy: -150.797 flat angles P-C4'-P energy: -108.485 tors. eta vs tors. theta energy: -212.138 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2456.004136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.004136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.538864 (E_RNA) where: Base-Base interactions energy: -1765.469 where: short stacking energy: -714.209 Base-Backbone interact. energy: -2.314 local terms energy: -689.755236 where: bonds (distance) C4'-P energy: -120.185 bonds (distance) P-C4' energy: -130.407 flat angles C4'-P-C4' energy: -147.546 flat angles P-C4'-P energy: -87.006 tors. eta vs tors. theta energy: -204.611 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2390.438410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.438410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.590685 (E_RNA) where: Base-Base interactions energy: -1684.971 where: short stacking energy: -707.057 Base-Backbone interact. energy: -4.776 local terms energy: -703.843512 where: bonds (distance) C4'-P energy: -118.646 bonds (distance) P-C4' energy: -122.777 flat angles C4'-P-C4' energy: -144.945 flat angles P-C4'-P energy: -106.117 tors. eta vs tors. theta energy: -211.358 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: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2367.702312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.702312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.397611 (E_RNA) where: Base-Base interactions energy: -1696.756 where: short stacking energy: -673.751 Base-Backbone interact. energy: -2.220 local terms energy: -673.421887 where: bonds (distance) C4'-P energy: -111.033 bonds (distance) P-C4' energy: -124.232 flat angles C4'-P-C4' energy: -150.945 flat angles P-C4'-P energy: -94.024 tors. eta vs tors. theta energy: -193.188 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2262.099704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.099704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.471282 (E_RNA) where: Base-Base interactions energy: -1638.742 where: short stacking energy: -660.033 Base-Backbone interact. energy: -3.454 local terms energy: -623.275131 where: bonds (distance) C4'-P energy: -95.401 bonds (distance) P-C4' energy: -109.457 flat angles C4'-P-C4' energy: -147.060 flat angles P-C4'-P energy: -87.232 tors. eta vs tors. theta energy: -184.124 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2261.535710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.535710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.824612 (E_RNA) where: Base-Base interactions energy: -1630.858 where: short stacking energy: -682.136 Base-Backbone interact. energy: 0.489 local terms energy: -634.455471 where: bonds (distance) C4'-P energy: -103.209 bonds (distance) P-C4' energy: -107.321 flat angles C4'-P-C4' energy: -133.099 flat angles P-C4'-P energy: -93.679 tors. eta vs tors. theta energy: -197.148 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -2189.123190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.123190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.522328 (E_RNA) where: Base-Base interactions energy: -1606.232 where: short stacking energy: -668.666 Base-Backbone interact. energy: -0.152 local terms energy: -588.137926 where: bonds (distance) C4'-P energy: -89.434 bonds (distance) P-C4' energy: -93.514 flat angles C4'-P-C4' energy: -128.275 flat angles P-C4'-P energy: -85.401 tors. eta vs tors. theta energy: -191.514 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -2054.874121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.874121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.368796 (E_RNA) where: Base-Base interactions energy: -1482.024 where: short stacking energy: -597.717 Base-Backbone interact. energy: -3.096 local terms energy: -575.248684 where: bonds (distance) C4'-P energy: -106.704 bonds (distance) P-C4' energy: -98.192 flat angles C4'-P-C4' energy: -117.009 flat angles P-C4'-P energy: -82.770 tors. eta vs tors. theta energy: -170.574 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -2021.706374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.706374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.419843 (E_RNA) where: Base-Base interactions energy: -1477.797 where: short stacking energy: -595.916 Base-Backbone interact. energy: 1.328 local terms energy: -552.950887 where: bonds (distance) C4'-P energy: -101.313 bonds (distance) P-C4' energy: -81.887 flat angles C4'-P-C4' energy: -131.473 flat angles P-C4'-P energy: -70.419 tors. eta vs tors. theta energy: -167.859 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2608.772397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.772397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.552127 (E_RNA) where: Base-Base interactions energy: -1840.367 where: short stacking energy: -764.003 Base-Backbone interact. energy: -5.606 local terms energy: -764.578980 where: bonds (distance) C4'-P energy: -138.550 bonds (distance) P-C4' energy: -129.753 flat angles C4'-P-C4' energy: -152.445 flat angles P-C4'-P energy: -121.012 tors. eta vs tors. theta energy: -222.819 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2506.349235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.349235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.113810 (E_RNA) where: Base-Base interactions energy: -1814.104 where: short stacking energy: -734.627 Base-Backbone interact. energy: -1.966 local terms energy: -693.043886 where: bonds (distance) C4'-P energy: -129.641 bonds (distance) P-C4' energy: -116.209 flat angles C4'-P-C4' energy: -143.134 flat angles P-C4'-P energy: -92.781 tors. eta vs tors. theta energy: -211.279 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2449.697587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.697587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.823768 (E_RNA) where: Base-Base interactions energy: -1719.798 where: short stacking energy: -728.974 Base-Backbone interact. energy: -4.583 local terms energy: -729.442831 where: bonds (distance) C4'-P energy: -124.056 bonds (distance) P-C4' energy: -134.834 flat angles C4'-P-C4' energy: -147.391 flat angles P-C4'-P energy: -110.562 tors. eta vs tors. theta energy: -212.600 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2394.521336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.521336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.739309 (E_RNA) where: Base-Base interactions energy: -1719.607 where: short stacking energy: -705.326 Base-Backbone interact. energy: -0.789 local terms energy: -677.343614 where: bonds (distance) C4'-P energy: -119.995 bonds (distance) P-C4' energy: -127.973 flat angles C4'-P-C4' energy: -131.100 flat angles P-C4'-P energy: -86.894 tors. eta vs tors. theta energy: -211.382 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: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2401.673910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.673910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.108227 (E_RNA) where: Base-Base interactions energy: -1729.944 where: short stacking energy: -701.485 Base-Backbone interact. energy: -2.918 local terms energy: -672.245931 where: bonds (distance) C4'-P energy: -101.927 bonds (distance) P-C4' energy: -122.359 flat angles C4'-P-C4' energy: -145.897 flat angles P-C4'-P energy: -93.376 tors. eta vs tors. theta energy: -208.687 Dist. restrs. and SS energy: 3.434 (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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -2340.099746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.099746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.103667 (E_RNA) where: Base-Base interactions energy: -1676.083 where: short stacking energy: -688.108 Base-Backbone interact. energy: -2.678 local terms energy: -665.342474 where: bonds (distance) C4'-P energy: -111.771 bonds (distance) P-C4' energy: -116.734 flat angles C4'-P-C4' energy: -141.147 flat angles P-C4'-P energy: -94.773 tors. eta vs tors. theta energy: -200.917 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2267.363414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.363414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.028192 (E_RNA) where: Base-Base interactions energy: -1656.410 where: short stacking energy: -682.043 Base-Backbone interact. energy: -3.309 local terms energy: -611.308697 where: bonds (distance) C4'-P energy: -95.330 bonds (distance) P-C4' energy: -111.105 flat angles C4'-P-C4' energy: -133.983 flat angles P-C4'-P energy: -74.749 tors. eta vs tors. theta energy: -196.142 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: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2178.472287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.472287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.168876 (E_RNA) where: Base-Base interactions energy: -1548.177 where: short stacking energy: -657.739 Base-Backbone interact. energy: -3.212 local terms energy: -630.779050 where: bonds (distance) C4'-P energy: -107.335 bonds (distance) P-C4' energy: -109.392 flat angles C4'-P-C4' energy: -133.401 flat angles P-C4'-P energy: -85.569 tors. eta vs tors. theta energy: -195.082 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -2106.161651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.161651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.093527 (E_RNA) where: Base-Base interactions energy: -1535.620 where: short stacking energy: -631.905 Base-Backbone interact. energy: -0.911 local terms energy: -572.562580 where: bonds (distance) C4'-P energy: -89.616 bonds (distance) P-C4' energy: -100.485 flat angles C4'-P-C4' energy: -121.988 flat angles P-C4'-P energy: -74.234 tors. eta vs tors. theta energy: -186.239 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -2057.546923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.546923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.784282 (E_RNA) where: Base-Base interactions energy: -1507.321 where: short stacking energy: -633.955 Base-Backbone interact. energy: 1.120 local terms energy: -562.582775 where: bonds (distance) C4'-P energy: -106.077 bonds (distance) P-C4' energy: -82.187 flat angles C4'-P-C4' energy: -121.106 flat angles P-C4'-P energy: -68.263 tors. eta vs tors. theta energy: -184.949 Dist. restrs. and SS energy: 11.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2577.511378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.511378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.230306 (E_RNA) where: Base-Base interactions energy: -1839.733 where: short stacking energy: -757.946 Base-Backbone interact. energy: -0.940 local terms energy: -739.557152 where: bonds (distance) C4'-P energy: -121.561 bonds (distance) P-C4' energy: -147.185 flat angles C4'-P-C4' energy: -154.388 flat angles P-C4'-P energy: -103.879 tors. eta vs tors. theta energy: -212.544 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2516.476085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.476085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.492025 (E_RNA) where: Base-Base interactions energy: -1812.168 where: short stacking energy: -735.414 Base-Backbone interact. energy: 2.307 local terms energy: -710.630804 where: bonds (distance) C4'-P energy: -121.635 bonds (distance) P-C4' energy: -127.789 flat angles C4'-P-C4' energy: -146.391 flat angles P-C4'-P energy: -97.668 tors. eta vs tors. theta energy: -217.149 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2441.685146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.685146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.368797 (E_RNA) where: Base-Base interactions energy: -1746.731 where: short stacking energy: -731.461 Base-Backbone interact. energy: -1.402 local terms energy: -696.235963 where: bonds (distance) C4'-P energy: -109.427 bonds (distance) P-C4' energy: -132.458 flat angles C4'-P-C4' energy: -141.972 flat angles P-C4'-P energy: -98.952 tors. eta vs tors. theta energy: -213.426 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2417.115870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.115870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.517185 (E_RNA) where: Base-Base interactions energy: -1739.996 where: short stacking energy: -704.631 Base-Backbone interact. energy: -4.199 local terms energy: -677.322283 where: bonds (distance) C4'-P energy: -119.554 bonds (distance) P-C4' energy: -121.922 flat angles C4'-P-C4' energy: -134.213 flat angles P-C4'-P energy: -99.992 tors. eta vs tors. theta energy: -201.642 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: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2342.057058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.057058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.492248 (E_RNA) where: Base-Base interactions energy: -1687.355 where: short stacking energy: -691.585 Base-Backbone interact. energy: -1.337 local terms energy: -658.800038 where: bonds (distance) C4'-P energy: -103.168 bonds (distance) P-C4' energy: -125.135 flat angles C4'-P-C4' energy: -141.878 flat angles P-C4'-P energy: -83.334 tors. eta vs tors. theta energy: -205.285 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2302.198136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.198136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.966032 (E_RNA) where: Base-Base interactions energy: -1629.779 where: short stacking energy: -665.522 Base-Backbone interact. energy: -0.849 local terms energy: -676.337909 where: bonds (distance) C4'-P energy: -113.680 bonds (distance) P-C4' energy: -117.817 flat angles C4'-P-C4' energy: -145.882 flat angles P-C4'-P energy: -100.346 tors. eta vs tors. theta energy: -198.612 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2269.933578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.933578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.882809 (E_RNA) where: Base-Base interactions energy: -1619.772 where: short stacking energy: -669.147 Base-Backbone interact. energy: -1.643 local terms energy: -651.468231 where: bonds (distance) C4'-P energy: -94.954 bonds (distance) P-C4' energy: -123.866 flat angles C4'-P-C4' energy: -137.378 flat angles P-C4'-P energy: -96.730 tors. eta vs tors. theta energy: -198.541 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: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -2188.218339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.218339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.611041 (E_RNA) where: Base-Base interactions energy: -1563.543 where: short stacking energy: -629.787 Base-Backbone interact. energy: -1.553 local terms energy: -625.515081 where: bonds (distance) C4'-P energy: -113.619 bonds (distance) P-C4' energy: -112.851 flat angles C4'-P-C4' energy: -130.901 flat angles P-C4'-P energy: -81.571 tors. eta vs tors. theta energy: -186.573 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -2143.841137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.841137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.369904 (E_RNA) where: Base-Base interactions energy: -1532.625 where: short stacking energy: -640.149 Base-Backbone interact. energy: -1.486 local terms energy: -613.258513 where: bonds (distance) C4'-P energy: -93.506 bonds (distance) P-C4' energy: -105.699 flat angles C4'-P-C4' energy: -129.256 flat angles P-C4'-P energy: -90.825 tors. eta vs tors. theta energy: -193.972 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -2036.835389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.835389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.541252 (E_RNA) where: Base-Base interactions energy: -1492.564 where: short stacking energy: -603.411 Base-Backbone interact. energy: -1.015 local terms energy: -548.962364 where: bonds (distance) C4'-P energy: -70.369 bonds (distance) P-C4' energy: -112.773 flat angles C4'-P-C4' energy: -120.335 flat angles P-C4'-P energy: -75.884 tors. eta vs tors. theta energy: -169.601 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2576.489168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.489168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.065935 (E_RNA) where: Base-Base interactions energy: -1858.171 where: short stacking energy: -763.409 Base-Backbone interact. energy: -3.681 local terms energy: -717.213711 where: bonds (distance) C4'-P energy: -113.972 bonds (distance) P-C4' energy: -128.368 flat angles C4'-P-C4' energy: -150.738 flat angles P-C4'-P energy: -106.217 tors. eta vs tors. theta energy: -217.917 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: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2517.130423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.130423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.574363 (E_RNA) where: Base-Base interactions energy: -1815.210 where: short stacking energy: -755.262 Base-Backbone interact. energy: -1.350 local terms energy: -707.014471 where: bonds (distance) C4'-P energy: -126.554 bonds (distance) P-C4' energy: -124.924 flat angles C4'-P-C4' energy: -142.486 flat angles P-C4'-P energy: -98.506 tors. eta vs tors. theta energy: -214.544 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2454.816602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.816602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.063191 (E_RNA) where: Base-Base interactions energy: -1753.678 where: short stacking energy: -711.044 Base-Backbone interact. energy: -2.342 local terms energy: -701.043461 where: bonds (distance) C4'-P energy: -127.691 bonds (distance) P-C4' energy: -125.116 flat angles C4'-P-C4' energy: -143.931 flat angles P-C4'-P energy: -93.673 tors. eta vs tors. theta energy: -210.633 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2398.645392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.645392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.581766 (E_RNA) where: Base-Base interactions energy: -1715.105 where: short stacking energy: -728.567 Base-Backbone interact. energy: -1.607 local terms energy: -684.870212 where: bonds (distance) C4'-P energy: -126.607 bonds (distance) P-C4' energy: -125.191 flat angles C4'-P-C4' energy: -141.309 flat angles P-C4'-P energy: -86.176 tors. eta vs tors. theta energy: -205.588 Dist. restrs. and SS energy: 2.936 (S_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: 270 Temperature: 1.100000 Total energy: -2353.324829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.324829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.782143 (E_RNA) where: Base-Base interactions energy: -1668.711 where: short stacking energy: -687.760 Base-Backbone interact. energy: -0.829 local terms energy: -687.242061 where: bonds (distance) C4'-P energy: -117.757 bonds (distance) P-C4' energy: -122.238 flat angles C4'-P-C4' energy: -142.769 flat angles P-C4'-P energy: -98.085 tors. eta vs tors. theta energy: -206.394 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2323.120102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.120102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.041379 (E_RNA) where: Base-Base interactions energy: -1695.503 where: short stacking energy: -692.901 Base-Backbone interact. energy: -3.053 local terms energy: -626.485075 where: bonds (distance) C4'-P energy: -116.132 bonds (distance) P-C4' energy: -96.727 flat angles C4'-P-C4' energy: -125.596 flat angles P-C4'-P energy: -89.874 tors. eta vs tors. theta energy: -198.156 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2274.477033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.477033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.974774 (E_RNA) where: Base-Base interactions energy: -1609.421 where: short stacking energy: -645.040 Base-Backbone interact. energy: -2.799 local terms energy: -666.754726 where: bonds (distance) C4'-P energy: -104.777 bonds (distance) P-C4' energy: -134.687 flat angles C4'-P-C4' energy: -144.328 flat angles P-C4'-P energy: -87.199 tors. eta vs tors. theta energy: -195.764 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -2210.566581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.566581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.309515 (E_RNA) where: Base-Base interactions energy: -1609.305 where: short stacking energy: -658.601 Base-Backbone interact. energy: 1.410 local terms energy: -607.415001 where: bonds (distance) C4'-P energy: -94.330 bonds (distance) P-C4' energy: -86.581 flat angles C4'-P-C4' energy: -135.862 flat angles P-C4'-P energy: -91.728 tors. eta vs tors. theta energy: -198.915 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -2136.152815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.152815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.355699 (E_RNA) where: Base-Base interactions energy: -1552.901 where: short stacking energy: -642.450 Base-Backbone interact. energy: -1.851 local terms energy: -586.603952 where: bonds (distance) C4'-P energy: -110.151 bonds (distance) P-C4' energy: -97.319 flat angles C4'-P-C4' energy: -132.421 flat angles P-C4'-P energy: -67.070 tors. eta vs tors. theta energy: -179.642 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -2052.443956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.443956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.789612 (E_RNA) where: Base-Base interactions energy: -1483.174 where: short stacking energy: -603.165 Base-Backbone interact. energy: 1.346 local terms energy: -575.962087 where: bonds (distance) C4'-P energy: -90.181 bonds (distance) P-C4' energy: -103.722 flat angles C4'-P-C4' energy: -115.916 flat angles P-C4'-P energy: -90.051 tors. eta vs tors. theta energy: -176.092 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: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2567.671680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.671680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.567280 (E_RNA) where: Base-Base interactions energy: -1826.897 where: short stacking energy: -757.286 Base-Backbone interact. energy: -1.202 local terms energy: -743.467851 where: bonds (distance) C4'-P energy: -130.756 bonds (distance) P-C4' energy: -131.057 flat angles C4'-P-C4' energy: -159.576 flat angles P-C4'-P energy: -105.718 tors. eta vs tors. theta energy: -216.361 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2512.603895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.603895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.010776 (E_RNA) where: Base-Base interactions energy: -1785.245 where: short stacking energy: -733.263 Base-Backbone interact. energy: -3.626 local terms energy: -728.139973 where: bonds (distance) C4'-P energy: -119.740 bonds (distance) P-C4' energy: -131.733 flat angles C4'-P-C4' energy: -154.509 flat angles P-C4'-P energy: -102.019 tors. eta vs tors. theta energy: -220.139 Dist. restrs. and SS energy: 4.407 (S_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: 271 Temperature: 1.000000 Total energy: -2462.266125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.266125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.416956 (E_RNA) where: Base-Base interactions energy: -1755.404 where: short stacking energy: -723.752 Base-Backbone interact. energy: -2.850 local terms energy: -705.163055 where: bonds (distance) C4'-P energy: -112.362 bonds (distance) P-C4' energy: -131.769 flat angles C4'-P-C4' energy: -156.955 flat angles P-C4'-P energy: -94.382 tors. eta vs tors. theta energy: -209.694 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2399.087715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.087715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.434385 (E_RNA) where: Base-Base interactions energy: -1707.277 where: short stacking energy: -704.387 Base-Backbone interact. energy: -2.300 local terms energy: -692.857621 where: bonds (distance) C4'-P energy: -127.734 bonds (distance) P-C4' energy: -128.413 flat angles C4'-P-C4' energy: -141.347 flat angles P-C4'-P energy: -90.659 tors. eta vs tors. theta energy: -204.704 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: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2341.285024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.285024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.936099 (E_RNA) where: Base-Base interactions energy: -1655.643 where: short stacking energy: -693.890 Base-Backbone interact. energy: -2.899 local terms energy: -686.394365 where: bonds (distance) C4'-P energy: -121.682 bonds (distance) P-C4' energy: -124.914 flat angles C4'-P-C4' energy: -138.671 flat angles P-C4'-P energy: -94.492 tors. eta vs tors. theta energy: -206.635 Dist. restrs. and SS energy: 3.651 (S_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: 271 Temperature: 1.150000 Total energy: -2303.488044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.488044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.990957 (E_RNA) where: Base-Base interactions energy: -1658.712 where: short stacking energy: -691.675 Base-Backbone interact. energy: 3.294 local terms energy: -652.573533 where: bonds (distance) C4'-P energy: -114.001 bonds (distance) P-C4' energy: -123.608 flat angles C4'-P-C4' energy: -131.365 flat angles P-C4'-P energy: -80.463 tors. eta vs tors. theta energy: -203.137 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2240.193007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.193007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.748156 (E_RNA) where: Base-Base interactions energy: -1580.284 where: short stacking energy: -653.990 Base-Backbone interact. energy: -2.096 local terms energy: -664.367974 where: bonds (distance) C4'-P energy: -116.219 bonds (distance) P-C4' energy: -133.904 flat angles C4'-P-C4' energy: -125.085 flat angles P-C4'-P energy: -93.251 tors. eta vs tors. theta energy: -195.909 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -2201.156221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.156221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.356405 (E_RNA) where: Base-Base interactions energy: -1585.324 where: short stacking energy: -643.105 Base-Backbone interact. energy: 0.311 local terms energy: -620.343631 where: bonds (distance) C4'-P energy: -103.611 bonds (distance) P-C4' energy: -120.395 flat angles C4'-P-C4' energy: -132.636 flat angles P-C4'-P energy: -67.911 tors. eta vs tors. theta energy: -195.792 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -2095.643650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.643650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.228900 (E_RNA) where: Base-Base interactions energy: -1538.174 where: short stacking energy: -622.795 Base-Backbone interact. energy: -1.377 local terms energy: -563.678006 where: bonds (distance) C4'-P energy: -91.648 bonds (distance) P-C4' energy: -76.438 flat angles C4'-P-C4' energy: -123.646 flat angles P-C4'-P energy: -89.136 tors. eta vs tors. theta energy: -182.810 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -2046.134880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.134880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.925973 (E_RNA) where: Base-Base interactions energy: -1482.748 where: short stacking energy: -607.486 Base-Backbone interact. energy: 4.818 local terms energy: -572.996195 where: bonds (distance) C4'-P energy: -95.174 bonds (distance) P-C4' energy: -107.712 flat angles C4'-P-C4' energy: -114.317 flat angles P-C4'-P energy: -80.522 tors. eta vs tors. theta energy: -175.271 Dist. restrs. and SS energy: 4.791 (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: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2580.268987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.268987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.817031 (E_RNA) where: Base-Base interactions energy: -1862.669 where: short stacking energy: -773.165 Base-Backbone interact. energy: -1.913 local terms energy: -718.235747 where: bonds (distance) C4'-P energy: -114.440 bonds (distance) P-C4' energy: -128.638 flat angles C4'-P-C4' energy: -147.709 flat angles P-C4'-P energy: -105.428 tors. eta vs tors. theta energy: -222.022 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2500.467843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.467843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.584221 (E_RNA) where: Base-Base interactions energy: -1772.443 where: short stacking energy: -734.100 Base-Backbone interact. energy: -5.450 local terms energy: -725.691102 where: bonds (distance) C4'-P energy: -130.448 bonds (distance) P-C4' energy: -124.466 flat angles C4'-P-C4' energy: -144.425 flat angles P-C4'-P energy: -109.872 tors. eta vs tors. theta energy: -216.481 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: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2456.462381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.462381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.487315 (E_RNA) where: Base-Base interactions energy: -1757.027 where: short stacking energy: -720.483 Base-Backbone interact. energy: -2.446 local terms energy: -700.013438 where: bonds (distance) C4'-P energy: -107.866 bonds (distance) P-C4' energy: -131.322 flat angles C4'-P-C4' energy: -143.496 flat angles P-C4'-P energy: -100.626 tors. eta vs tors. theta energy: -216.704 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2393.282393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.282393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.415844 (E_RNA) where: Base-Base interactions energy: -1711.116 where: short stacking energy: -707.123 Base-Backbone interact. energy: -3.619 local terms energy: -684.680439 where: bonds (distance) C4'-P energy: -111.226 bonds (distance) P-C4' energy: -118.256 flat angles C4'-P-C4' energy: -150.707 flat angles P-C4'-P energy: -101.725 tors. eta vs tors. theta energy: -202.766 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2345.494565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.494565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.116418 (E_RNA) where: Base-Base interactions energy: -1671.335 where: short stacking energy: -672.566 Base-Backbone interact. energy: 1.285 local terms energy: -678.066130 where: bonds (distance) C4'-P energy: -105.437 bonds (distance) P-C4' energy: -128.518 flat angles C4'-P-C4' energy: -141.443 flat angles P-C4'-P energy: -102.085 tors. eta vs tors. theta energy: -200.584 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2277.879833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.879833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.066410 (E_RNA) where: Base-Base interactions energy: -1626.422 where: short stacking energy: -699.527 Base-Backbone interact. energy: 1.319 local terms energy: -657.964038 where: bonds (distance) C4'-P energy: -107.993 bonds (distance) P-C4' energy: -113.582 flat angles C4'-P-C4' energy: -141.214 flat angles P-C4'-P energy: -96.359 tors. eta vs tors. theta energy: -198.815 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2229.393292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.393292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.898509 (E_RNA) where: Base-Base interactions energy: -1560.957 where: short stacking energy: -628.322 Base-Backbone interact. energy: -1.424 local terms energy: -670.517602 where: bonds (distance) C4'-P energy: -114.650 bonds (distance) P-C4' energy: -123.201 flat angles C4'-P-C4' energy: -145.797 flat angles P-C4'-P energy: -91.053 tors. eta vs tors. theta energy: -195.817 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: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -2252.609312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.609312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.975201 (E_RNA) where: Base-Base interactions energy: -1650.298 where: short stacking energy: -671.860 Base-Backbone interact. energy: -2.316 local terms energy: -603.361106 where: bonds (distance) C4'-P energy: -87.016 bonds (distance) P-C4' energy: -105.910 flat angles C4'-P-C4' energy: -134.923 flat angles P-C4'-P energy: -82.212 tors. eta vs tors. theta energy: -193.301 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -2139.782178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.782178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.612493 (E_RNA) where: Base-Base interactions energy: -1568.302 where: short stacking energy: -634.860 Base-Backbone interact. energy: -1.800 local terms energy: -573.510636 where: bonds (distance) C4'-P energy: -77.098 bonds (distance) P-C4' energy: -111.078 flat angles C4'-P-C4' energy: -129.925 flat angles P-C4'-P energy: -68.344 tors. eta vs tors. theta energy: -187.065 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: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -2010.622596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.622596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.059650 (E_RNA) where: Base-Base interactions energy: -1456.060 where: short stacking energy: -590.727 Base-Backbone interact. energy: -2.109 local terms energy: -557.891234 where: bonds (distance) C4'-P energy: -103.495 bonds (distance) P-C4' energy: -87.331 flat angles C4'-P-C4' energy: -120.192 flat angles P-C4'-P energy: -58.760 tors. eta vs tors. theta energy: -188.113 Dist. restrs. and SS energy: 5.437 (S_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: 273 Temperature: 0.900000 Total energy: -2572.285012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.285012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.755051 (E_RNA) where: Base-Base interactions energy: -1845.343 where: short stacking energy: -753.694 Base-Backbone interact. energy: -2.680 local terms energy: -727.731292 where: bonds (distance) C4'-P energy: -120.852 bonds (distance) P-C4' energy: -123.938 flat angles C4'-P-C4' energy: -151.827 flat angles P-C4'-P energy: -116.421 tors. eta vs tors. theta energy: -214.694 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: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2507.419734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.419734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.483682 (E_RNA) where: Base-Base interactions energy: -1797.820 where: short stacking energy: -719.186 Base-Backbone interact. energy: -1.473 local terms energy: -711.191272 where: bonds (distance) C4'-P energy: -119.498 bonds (distance) P-C4' energy: -121.244 flat angles C4'-P-C4' energy: -151.235 flat angles P-C4'-P energy: -107.019 tors. eta vs tors. theta energy: -212.195 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2490.141098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.141098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.112621 (E_RNA) where: Base-Base interactions energy: -1774.375 where: short stacking energy: -743.916 Base-Backbone interact. energy: -1.937 local terms energy: -715.800457 where: bonds (distance) C4'-P energy: -114.175 bonds (distance) P-C4' energy: -140.579 flat angles C4'-P-C4' energy: -147.749 flat angles P-C4'-P energy: -96.885 tors. eta vs tors. theta energy: -216.412 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2416.215154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.215154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.466817 (E_RNA) where: Base-Base interactions energy: -1731.022 where: short stacking energy: -720.651 Base-Backbone interact. energy: -4.397 local terms energy: -683.048539 where: bonds (distance) C4'-P energy: -120.090 bonds (distance) P-C4' energy: -112.068 flat angles C4'-P-C4' energy: -136.806 flat angles P-C4'-P energy: -100.675 tors. eta vs tors. theta energy: -213.410 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2342.247895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.247895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.456060 (E_RNA) where: Base-Base interactions energy: -1716.275 where: short stacking energy: -700.540 Base-Backbone interact. energy: -1.455 local terms energy: -626.725992 where: bonds (distance) C4'-P energy: -86.466 bonds (distance) P-C4' energy: -100.445 flat angles C4'-P-C4' energy: -145.971 flat angles P-C4'-P energy: -87.962 tors. eta vs tors. theta energy: -205.882 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2305.318292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.318292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.924766 (E_RNA) where: Base-Base interactions energy: -1672.497 where: short stacking energy: -655.085 Base-Backbone interact. energy: -4.640 local terms energy: -631.788026 where: bonds (distance) C4'-P energy: -110.156 bonds (distance) P-C4' energy: -105.369 flat angles C4'-P-C4' energy: -139.180 flat angles P-C4'-P energy: -85.361 tors. eta vs tors. theta energy: -191.722 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: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2232.653759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.653759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.617899 (E_RNA) where: Base-Base interactions energy: -1599.206 where: short stacking energy: -654.895 Base-Backbone interact. energy: -2.738 local terms energy: -634.673668 where: bonds (distance) C4'-P energy: -94.384 bonds (distance) P-C4' energy: -120.593 flat angles C4'-P-C4' energy: -131.288 flat angles P-C4'-P energy: -93.099 tors. eta vs tors. theta energy: -195.309 Dist. restrs. and SS energy: 3.964 (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: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -2235.687597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.687597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.013624 (E_RNA) where: Base-Base interactions energy: -1626.240 where: short stacking energy: -699.314 Base-Backbone interact. energy: -2.199 local terms energy: -610.574343 where: bonds (distance) C4'-P energy: -95.873 bonds (distance) P-C4' energy: -101.181 flat angles C4'-P-C4' energy: -141.087 flat angles P-C4'-P energy: -79.470 tors. eta vs tors. theta energy: -192.964 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: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -2146.058359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.058359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.720817 (E_RNA) where: Base-Base interactions energy: -1551.697 where: short stacking energy: -629.268 Base-Backbone interact. energy: -0.840 local terms energy: -599.183828 where: bonds (distance) C4'-P energy: -94.980 bonds (distance) P-C4' energy: -98.925 flat angles C4'-P-C4' energy: -132.254 flat angles P-C4'-P energy: -82.927 tors. eta vs tors. theta energy: -190.098 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -2007.002843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.002843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.332728 (E_RNA) where: Base-Base interactions energy: -1454.522 where: short stacking energy: -593.839 Base-Backbone interact. energy: -0.031 local terms energy: -561.780179 where: bonds (distance) C4'-P energy: -96.810 bonds (distance) P-C4' energy: -91.892 flat angles C4'-P-C4' energy: -122.492 flat angles P-C4'-P energy: -76.690 tors. eta vs tors. theta energy: -173.896 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: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2548.404414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.404414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.473053 (E_RNA) where: Base-Base interactions energy: -1829.009 where: short stacking energy: -735.983 Base-Backbone interact. energy: -2.462 local terms energy: -720.001736 where: bonds (distance) C4'-P energy: -128.254 bonds (distance) P-C4' energy: -128.005 flat angles C4'-P-C4' energy: -151.801 flat angles P-C4'-P energy: -102.879 tors. eta vs tors. theta energy: -209.063 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: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2522.442320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.442320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.661853 (E_RNA) where: Base-Base interactions energy: -1825.739 where: short stacking energy: -763.229 Base-Backbone interact. energy: -4.682 local terms energy: -694.240317 where: bonds (distance) C4'-P energy: -122.428 bonds (distance) P-C4' energy: -121.675 flat angles C4'-P-C4' energy: -143.038 flat angles P-C4'-P energy: -90.955 tors. eta vs tors. theta energy: -216.145 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2493.792649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.792649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.745184 (E_RNA) where: Base-Base interactions energy: -1808.334 where: short stacking energy: -721.080 Base-Backbone interact. energy: -0.520 local terms energy: -692.891356 where: bonds (distance) C4'-P energy: -120.067 bonds (distance) P-C4' energy: -127.799 flat angles C4'-P-C4' energy: -135.104 flat angles P-C4'-P energy: -95.623 tors. eta vs tors. theta energy: -214.299 Dist. restrs. and SS energy: 7.953 (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: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2421.935981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.935981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.382268 (E_RNA) where: Base-Base interactions energy: -1745.407 where: short stacking energy: -712.981 Base-Backbone interact. energy: 2.100 local terms energy: -682.075004 where: bonds (distance) C4'-P energy: -94.577 bonds (distance) P-C4' energy: -130.900 flat angles C4'-P-C4' energy: -151.385 flat angles P-C4'-P energy: -94.580 tors. eta vs tors. theta energy: -210.633 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: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2335.364014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.364014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.348016 (E_RNA) where: Base-Base interactions energy: -1685.043 where: short stacking energy: -697.513 Base-Backbone interact. energy: -0.944 local terms energy: -652.360946 where: bonds (distance) C4'-P energy: -106.030 bonds (distance) P-C4' energy: -116.383 flat angles C4'-P-C4' energy: -132.817 flat angles P-C4'-P energy: -89.973 tors. eta vs tors. theta energy: -207.158 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: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2323.682208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.682208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.929920 (E_RNA) where: Base-Base interactions energy: -1667.508 where: short stacking energy: -686.574 Base-Backbone interact. energy: -4.402 local terms energy: -655.020019 where: bonds (distance) C4'-P energy: -102.232 bonds (distance) P-C4' energy: -112.497 flat angles C4'-P-C4' energy: -142.301 flat angles P-C4'-P energy: -95.619 tors. eta vs tors. theta energy: -202.371 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2209.322056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.322056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.451715 (E_RNA) where: Base-Base interactions energy: -1583.466 where: short stacking energy: -654.890 Base-Backbone interact. energy: -0.435 local terms energy: -628.550828 where: bonds (distance) C4'-P energy: -109.135 bonds (distance) P-C4' energy: -127.625 flat angles C4'-P-C4' energy: -137.823 flat angles P-C4'-P energy: -68.930 tors. eta vs tors. theta energy: -185.037 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: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -2175.748152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.748152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.544025 (E_RNA) where: Base-Base interactions energy: -1583.561 where: short stacking energy: -672.540 Base-Backbone interact. energy: -1.130 local terms energy: -593.853285 where: bonds (distance) C4'-P energy: -102.724 bonds (distance) P-C4' energy: -82.671 flat angles C4'-P-C4' energy: -117.560 flat angles P-C4'-P energy: -88.720 tors. eta vs tors. theta energy: -202.179 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: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -2116.778964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.778964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.745871 (E_RNA) where: Base-Base interactions energy: -1512.981 where: short stacking energy: -601.570 Base-Backbone interact. energy: 0.374 local terms energy: -610.138605 where: bonds (distance) C4'-P energy: -88.335 bonds (distance) P-C4' energy: -123.830 flat angles C4'-P-C4' energy: -132.112 flat angles P-C4'-P energy: -89.551 tors. eta vs tors. theta energy: -176.310 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: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -2011.176437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.176437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.071623 (E_RNA) where: Base-Base interactions energy: -1471.739 where: short stacking energy: -593.151 Base-Backbone interact. energy: -2.700 local terms energy: -550.632324 where: bonds (distance) C4'-P energy: -89.584 bonds (distance) P-C4' energy: -96.341 flat angles C4'-P-C4' energy: -111.949 flat angles P-C4'-P energy: -85.403 tors. eta vs tors. theta energy: -167.355 Dist. restrs. and SS energy: 13.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2567.527751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.527751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.868343 (E_RNA) where: Base-Base interactions energy: -1848.672 where: short stacking energy: -742.826 Base-Backbone interact. energy: -2.979 local terms energy: -719.217624 where: bonds (distance) C4'-P energy: -116.610 bonds (distance) P-C4' energy: -133.781 flat angles C4'-P-C4' energy: -156.734 flat angles P-C4'-P energy: -101.702 tors. eta vs tors. theta energy: -210.390 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2524.256201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.256201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.788805 (E_RNA) where: Base-Base interactions energy: -1817.940 where: short stacking energy: -758.007 Base-Backbone interact. energy: -0.956 local terms energy: -712.892693 where: bonds (distance) C4'-P energy: -106.229 bonds (distance) P-C4' energy: -143.547 flat angles C4'-P-C4' energy: -150.067 flat angles P-C4'-P energy: -95.614 tors. eta vs tors. theta energy: -217.436 Dist. restrs. and SS energy: 7.533 (S_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: -2497.593230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.593230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.106077 (E_RNA) where: Base-Base interactions energy: -1779.939 where: short stacking energy: -738.410 Base-Backbone interact. energy: -4.715 local terms energy: -714.452544 where: bonds (distance) C4'-P energy: -128.004 bonds (distance) P-C4' energy: -133.042 flat angles C4'-P-C4' energy: -147.923 flat angles P-C4'-P energy: -91.343 tors. eta vs tors. theta energy: -214.141 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2398.999556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.999556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.827873 (E_RNA) where: Base-Base interactions energy: -1718.725 where: short stacking energy: -698.862 Base-Backbone interact. energy: 5.187 local terms energy: -689.290187 where: bonds (distance) C4'-P energy: -113.987 bonds (distance) P-C4' energy: -119.566 flat angles C4'-P-C4' energy: -148.646 flat angles P-C4'-P energy: -98.984 tors. eta vs tors. theta energy: -208.107 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2342.137171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.137171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.189858 (E_RNA) where: Base-Base interactions energy: -1673.926 where: short stacking energy: -679.912 Base-Backbone interact. energy: -0.832 local terms energy: -672.431542 where: bonds (distance) C4'-P energy: -111.642 bonds (distance) P-C4' energy: -124.727 flat angles C4'-P-C4' energy: -136.362 flat angles P-C4'-P energy: -87.775 tors. eta vs tors. theta energy: -211.926 Dist. restrs. and SS energy: 5.053 (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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2313.416500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.416500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.240607 (E_RNA) where: Base-Base interactions energy: -1688.013 where: short stacking energy: -681.144 Base-Backbone interact. energy: 1.726 local terms energy: -629.953566 where: bonds (distance) C4'-P energy: -107.673 bonds (distance) P-C4' energy: -108.414 flat angles C4'-P-C4' energy: -132.115 flat angles P-C4'-P energy: -83.427 tors. eta vs tors. theta energy: -198.325 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2205.523337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.523337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.138109 (E_RNA) where: Base-Base interactions energy: -1592.758 where: short stacking energy: -640.295 Base-Backbone interact. energy: 5.220 local terms energy: -620.600293 where: bonds (distance) C4'-P energy: -105.788 bonds (distance) P-C4' energy: -105.953 flat angles C4'-P-C4' energy: -132.779 flat angles P-C4'-P energy: -81.589 tors. eta vs tors. theta energy: -194.492 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -2204.476379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.476379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.014973 (E_RNA) where: Base-Base interactions energy: -1578.168 where: short stacking energy: -649.024 Base-Backbone interact. energy: -1.625 local terms energy: -629.222602 where: bonds (distance) C4'-P energy: -109.897 bonds (distance) P-C4' energy: -108.548 flat angles C4'-P-C4' energy: -128.972 flat angles P-C4'-P energy: -86.777 tors. eta vs tors. theta energy: -195.030 Dist. restrs. and SS energy: 4.539 (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: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -2107.649409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.649409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.669329 (E_RNA) where: Base-Base interactions energy: -1518.706 where: short stacking energy: -625.028 Base-Backbone interact. energy: -1.413 local terms energy: -594.550162 where: bonds (distance) C4'-P energy: -108.966 bonds (distance) P-C4' energy: -111.159 flat angles C4'-P-C4' energy: -118.051 flat angles P-C4'-P energy: -73.761 tors. eta vs tors. theta energy: -182.613 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -2105.818203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.818203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.959310 (E_RNA) where: Base-Base interactions energy: -1539.028 where: short stacking energy: -644.108 Base-Backbone interact. energy: 0.773 local terms energy: -574.704305 where: bonds (distance) C4'-P energy: -100.060 bonds (distance) P-C4' energy: -81.364 flat angles C4'-P-C4' energy: -127.276 flat angles P-C4'-P energy: -77.413 tors. eta vs tors. theta energy: -188.592 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2576.967082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.967082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.968368 (E_RNA) where: Base-Base interactions energy: -1844.207 where: short stacking energy: -752.431 Base-Backbone interact. energy: 0.357 local terms energy: -736.118648 where: bonds (distance) C4'-P energy: -124.923 bonds (distance) P-C4' energy: -132.731 flat angles C4'-P-C4' energy: -155.770 flat angles P-C4'-P energy: -107.784 tors. eta vs tors. theta energy: -214.911 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2517.627038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.627038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.519596 (E_RNA) where: Base-Base interactions energy: -1826.293 where: short stacking energy: -738.686 Base-Backbone interact. energy: 2.088 local terms energy: -701.315093 where: bonds (distance) C4'-P energy: -121.271 bonds (distance) P-C4' energy: -114.379 flat angles C4'-P-C4' energy: -138.913 flat angles P-C4'-P energy: -104.792 tors. eta vs tors. theta energy: -221.960 Dist. restrs. and SS energy: 7.893 (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: 276 Temperature: 1.000000 Total energy: -2463.346784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.346784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.625136 (E_RNA) where: Base-Base interactions energy: -1775.916 where: short stacking energy: -737.480 Base-Backbone interact. energy: -0.250 local terms energy: -691.458959 where: bonds (distance) C4'-P energy: -121.590 bonds (distance) P-C4' energy: -136.418 flat angles C4'-P-C4' energy: -128.905 flat angles P-C4'-P energy: -92.621 tors. eta vs tors. theta energy: -211.924 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: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2408.735919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.735919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.492538 (E_RNA) where: Base-Base interactions energy: -1719.946 where: short stacking energy: -699.506 Base-Backbone interact. energy: -4.003 local terms energy: -689.543870 where: bonds (distance) C4'-P energy: -123.782 bonds (distance) P-C4' energy: -122.398 flat angles C4'-P-C4' energy: -145.993 flat angles P-C4'-P energy: -84.089 tors. eta vs tors. theta energy: -213.283 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: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2361.560908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.560908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.919117 (E_RNA) where: Base-Base interactions energy: -1719.772 where: short stacking energy: -708.379 Base-Backbone interact. energy: -1.948 local terms energy: -643.198503 where: bonds (distance) C4'-P energy: -116.832 bonds (distance) P-C4' energy: -116.246 flat angles C4'-P-C4' energy: -125.808 flat angles P-C4'-P energy: -73.733 tors. eta vs tors. theta energy: -210.579 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: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2286.183244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.183244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.423300 (E_RNA) where: Base-Base interactions energy: -1644.708 where: short stacking energy: -662.004 Base-Backbone interact. energy: -2.065 local terms energy: -642.650250 where: bonds (distance) C4'-P energy: -105.155 bonds (distance) P-C4' energy: -116.863 flat angles C4'-P-C4' energy: -133.622 flat angles P-C4'-P energy: -94.335 tors. eta vs tors. theta energy: -192.676 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2197.115774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.115774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.858416 (E_RNA) where: Base-Base interactions energy: -1572.880 where: short stacking energy: -646.871 Base-Backbone interact. energy: 3.154 local terms energy: -631.133233 where: bonds (distance) C4'-P energy: -113.767 bonds (distance) P-C4' energy: -111.490 flat angles C4'-P-C4' energy: -124.384 flat angles P-C4'-P energy: -91.645 tors. eta vs tors. theta energy: -189.847 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -2180.679732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.679732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.730481 (E_RNA) where: Base-Base interactions energy: -1542.922 where: short stacking energy: -640.667 Base-Backbone interact. energy: 2.804 local terms energy: -646.612622 where: bonds (distance) C4'-P energy: -99.942 bonds (distance) P-C4' energy: -122.037 flat angles C4'-P-C4' energy: -131.669 flat angles P-C4'-P energy: -93.186 tors. eta vs tors. theta energy: -199.779 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -2106.056326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.056326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.869338 (E_RNA) where: Base-Base interactions energy: -1516.730 where: short stacking energy: -614.427 Base-Backbone interact. energy: -0.140 local terms energy: -593.999537 where: bonds (distance) C4'-P energy: -103.021 bonds (distance) P-C4' energy: -101.057 flat angles C4'-P-C4' energy: -129.499 flat angles P-C4'-P energy: -72.336 tors. eta vs tors. theta energy: -188.087 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -2122.199660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.199660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.647913 (E_RNA) where: Base-Base interactions energy: -1546.965 where: short stacking energy: -631.941 Base-Backbone interact. energy: 0.424 local terms energy: -578.107423 where: bonds (distance) C4'-P energy: -81.216 bonds (distance) P-C4' energy: -106.372 flat angles C4'-P-C4' energy: -129.353 flat angles P-C4'-P energy: -81.984 tors. eta vs tors. theta energy: -179.183 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: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2559.784899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.784899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.446262 (E_RNA) where: Base-Base interactions energy: -1829.104 where: short stacking energy: -743.906 Base-Backbone interact. energy: 3.288 local terms energy: -738.629867 where: bonds (distance) C4'-P energy: -128.493 bonds (distance) P-C4' energy: -141.664 flat angles C4'-P-C4' energy: -145.489 flat angles P-C4'-P energy: -107.286 tors. eta vs tors. theta energy: -215.698 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2501.963779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.963779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.973428 (E_RNA) where: Base-Base interactions energy: -1810.409 where: short stacking energy: -745.904 Base-Backbone interact. energy: 1.281 local terms energy: -699.845822 where: bonds (distance) C4'-P energy: -121.348 bonds (distance) P-C4' energy: -126.067 flat angles C4'-P-C4' energy: -141.684 flat angles P-C4'-P energy: -106.180 tors. eta vs tors. theta energy: -204.566 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2476.230902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.230902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.577017 (E_RNA) where: Base-Base interactions energy: -1798.344 where: short stacking energy: -735.516 Base-Backbone interact. energy: -0.038 local terms energy: -685.194570 where: bonds (distance) C4'-P energy: -116.617 bonds (distance) P-C4' energy: -120.276 flat angles C4'-P-C4' energy: -139.985 flat angles P-C4'-P energy: -98.127 tors. eta vs tors. theta energy: -210.189 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2417.951398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.951398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.952641 (E_RNA) where: Base-Base interactions energy: -1736.337 where: short stacking energy: -737.341 Base-Backbone interact. energy: -1.179 local terms energy: -682.436433 where: bonds (distance) C4'-P energy: -116.403 bonds (distance) P-C4' energy: -108.096 flat angles C4'-P-C4' energy: -143.076 flat angles P-C4'-P energy: -100.307 tors. eta vs tors. theta energy: -214.556 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2368.818468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.818468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.896673 (E_RNA) where: Base-Base interactions energy: -1715.559 where: short stacking energy: -702.816 Base-Backbone interact. energy: -1.695 local terms energy: -655.642264 where: bonds (distance) C4'-P energy: -107.756 bonds (distance) P-C4' energy: -105.816 flat angles C4'-P-C4' energy: -125.772 flat angles P-C4'-P energy: -105.680 tors. eta vs tors. theta energy: -210.618 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: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2307.315361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.315361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.993415 (E_RNA) where: Base-Base interactions energy: -1660.201 where: short stacking energy: -681.331 Base-Backbone interact. energy: 0.444 local terms energy: -652.236297 where: bonds (distance) C4'-P energy: -106.191 bonds (distance) P-C4' energy: -121.843 flat angles C4'-P-C4' energy: -127.046 flat angles P-C4'-P energy: -91.891 tors. eta vs tors. theta energy: -205.265 Dist. restrs. and SS energy: 4.678 (S_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: 277 Temperature: 1.200000 Total energy: -2189.743243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.743243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.373662 (E_RNA) where: Base-Base interactions energy: -1604.045 where: short stacking energy: -652.017 Base-Backbone interact. energy: 1.349 local terms energy: -589.677911 where: bonds (distance) C4'-P energy: -104.900 bonds (distance) P-C4' energy: -87.784 flat angles C4'-P-C4' energy: -126.890 flat angles P-C4'-P energy: -86.821 tors. eta vs tors. theta energy: -183.283 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -2172.412319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.412319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.842986 (E_RNA) where: Base-Base interactions energy: -1591.701 where: short stacking energy: -649.807 Base-Backbone interact. energy: 0.016 local terms energy: -586.158462 where: bonds (distance) C4'-P energy: -91.266 bonds (distance) P-C4' energy: -106.258 flat angles C4'-P-C4' energy: -129.059 flat angles P-C4'-P energy: -79.238 tors. eta vs tors. theta energy: -180.338 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -2142.603129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.603129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.819790 (E_RNA) where: Base-Base interactions energy: -1562.308 where: short stacking energy: -628.371 Base-Backbone interact. energy: -0.332 local terms energy: -585.179412 where: bonds (distance) C4'-P energy: -102.679 bonds (distance) P-C4' energy: -97.924 flat angles C4'-P-C4' energy: -129.876 flat angles P-C4'-P energy: -74.774 tors. eta vs tors. theta energy: -179.928 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -2051.797414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.797414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.868344 (E_RNA) where: Base-Base interactions energy: -1493.455 where: short stacking energy: -597.789 Base-Backbone interact. energy: 0.334 local terms energy: -563.747449 where: bonds (distance) C4'-P energy: -103.885 bonds (distance) P-C4' energy: -108.098 flat angles C4'-P-C4' energy: -118.644 flat angles P-C4'-P energy: -65.637 tors. eta vs tors. theta energy: -167.483 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: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2595.855627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.855627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.778627 (E_RNA) where: Base-Base interactions energy: -1856.819 where: short stacking energy: -748.202 Base-Backbone interact. energy: -1.969 local terms energy: -738.989921 where: bonds (distance) C4'-P energy: -124.197 bonds (distance) P-C4' energy: -127.697 flat angles C4'-P-C4' energy: -157.011 flat angles P-C4'-P energy: -106.239 tors. eta vs tors. theta energy: -223.846 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2498.237221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.237221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.302560 (E_RNA) where: Base-Base interactions energy: -1796.719 where: short stacking energy: -752.050 Base-Backbone interact. energy: -0.975 local terms energy: -703.608128 where: bonds (distance) C4'-P energy: -127.493 bonds (distance) P-C4' energy: -121.566 flat angles C4'-P-C4' energy: -141.493 flat angles P-C4'-P energy: -96.958 tors. eta vs tors. theta energy: -216.099 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2500.980797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.980797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.519154 (E_RNA) where: Base-Base interactions energy: -1778.248 where: short stacking energy: -744.943 Base-Backbone interact. energy: 0.049 local terms energy: -729.320840 where: bonds (distance) C4'-P energy: -123.478 bonds (distance) P-C4' energy: -133.495 flat angles C4'-P-C4' energy: -149.919 flat angles P-C4'-P energy: -109.885 tors. eta vs tors. theta energy: -212.545 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2396.531126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.531126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.512734 (E_RNA) where: Base-Base interactions energy: -1701.531 where: short stacking energy: -700.993 Base-Backbone interact. energy: -0.512 local terms energy: -698.469765 where: bonds (distance) C4'-P energy: -117.753 bonds (distance) P-C4' energy: -131.973 flat angles C4'-P-C4' energy: -139.447 flat angles P-C4'-P energy: -99.915 tors. eta vs tors. theta energy: -209.381 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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2355.361893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.361893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.894912 (E_RNA) where: Base-Base interactions energy: -1692.466 where: short stacking energy: -708.481 Base-Backbone interact. energy: -0.744 local terms energy: -666.685048 where: bonds (distance) C4'-P energy: -109.645 bonds (distance) P-C4' energy: -117.713 flat angles C4'-P-C4' energy: -141.010 flat angles P-C4'-P energy: -94.287 tors. eta vs tors. theta energy: -204.030 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: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2298.363696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.363696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.894879 (E_RNA) where: Base-Base interactions energy: -1650.656 where: short stacking energy: -700.397 Base-Backbone interact. energy: 0.222 local terms energy: -651.460632 where: bonds (distance) C4'-P energy: -99.819 bonds (distance) P-C4' energy: -124.574 flat angles C4'-P-C4' energy: -135.794 flat angles P-C4'-P energy: -92.886 tors. eta vs tors. theta energy: -198.388 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: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -2245.424371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.424371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.406936 (E_RNA) where: Base-Base interactions energy: -1619.574 where: short stacking energy: -681.889 Base-Backbone interact. energy: -0.905 local terms energy: -631.928148 where: bonds (distance) C4'-P energy: -111.335 bonds (distance) P-C4' energy: -107.491 flat angles C4'-P-C4' energy: -138.481 flat angles P-C4'-P energy: -82.216 tors. eta vs tors. theta energy: -192.406 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -2156.059971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.059971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.687615 (E_RNA) where: Base-Base interactions energy: -1546.210 where: short stacking energy: -659.325 Base-Backbone interact. energy: -0.463 local terms energy: -617.014299 where: bonds (distance) C4'-P energy: -106.955 bonds (distance) P-C4' energy: -107.353 flat angles C4'-P-C4' energy: -123.517 flat angles P-C4'-P energy: -82.358 tors. eta vs tors. theta energy: -196.831 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -2116.447017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.447017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.084339 (E_RNA) where: Base-Base interactions energy: -1533.653 where: short stacking energy: -616.504 Base-Backbone interact. energy: -1.342 local terms energy: -590.089385 where: bonds (distance) C4'-P energy: -87.895 bonds (distance) P-C4' energy: -123.230 flat angles C4'-P-C4' energy: -121.979 flat angles P-C4'-P energy: -71.410 tors. eta vs tors. theta energy: -185.576 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -2113.449989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.449989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.714928 (E_RNA) where: Base-Base interactions energy: -1526.227 where: short stacking energy: -615.693 Base-Backbone interact. energy: -1.166 local terms energy: -591.322296 where: bonds (distance) C4'-P energy: -95.445 bonds (distance) P-C4' energy: -104.690 flat angles C4'-P-C4' energy: -127.101 flat angles P-C4'-P energy: -80.478 tors. eta vs tors. theta energy: -183.609 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: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2593.347858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.347858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.073582 (E_RNA) where: Base-Base interactions energy: -1860.056 where: short stacking energy: -751.065 Base-Backbone interact. energy: 0.415 local terms energy: -736.432541 where: bonds (distance) C4'-P energy: -129.966 bonds (distance) P-C4' energy: -128.565 flat angles C4'-P-C4' energy: -155.117 flat angles P-C4'-P energy: -111.516 tors. eta vs tors. theta energy: -211.269 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: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2521.161526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.161526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.253109 (E_RNA) where: Base-Base interactions energy: -1807.846 where: short stacking energy: -739.146 Base-Backbone interact. energy: 6.722 local terms energy: -723.129833 where: bonds (distance) C4'-P energy: -126.657 bonds (distance) P-C4' energy: -118.253 flat angles C4'-P-C4' energy: -158.103 flat angles P-C4'-P energy: -106.385 tors. eta vs tors. theta energy: -213.731 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2462.781056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.781056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.029790 (E_RNA) where: Base-Base interactions energy: -1792.519 where: short stacking energy: -716.012 Base-Backbone interact. energy: -2.755 local terms energy: -674.755351 where: bonds (distance) C4'-P energy: -98.550 bonds (distance) P-C4' energy: -120.713 flat angles C4'-P-C4' energy: -149.168 flat angles P-C4'-P energy: -92.225 tors. eta vs tors. theta energy: -214.099 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: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2376.168504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.168504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.523552 (E_RNA) where: Base-Base interactions energy: -1701.118 where: short stacking energy: -706.052 Base-Backbone interact. energy: -2.321 local terms energy: -678.084669 where: bonds (distance) C4'-P energy: -118.538 bonds (distance) P-C4' energy: -107.743 flat angles C4'-P-C4' energy: -145.147 flat angles P-C4'-P energy: -99.582 tors. eta vs tors. theta energy: -207.074 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: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2357.872995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.872995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.916249 (E_RNA) where: Base-Base interactions energy: -1706.276 where: short stacking energy: -701.309 Base-Backbone interact. energy: -2.691 local terms energy: -652.949568 where: bonds (distance) C4'-P energy: -122.462 bonds (distance) P-C4' energy: -99.577 flat angles C4'-P-C4' energy: -133.511 flat angles P-C4'-P energy: -94.380 tors. eta vs tors. theta energy: -203.019 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: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2279.961605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.961605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.727108 (E_RNA) where: Base-Base interactions energy: -1641.070 where: short stacking energy: -687.865 Base-Backbone interact. energy: -2.379 local terms energy: -639.278878 where: bonds (distance) C4'-P energy: -97.040 bonds (distance) P-C4' energy: -119.031 flat angles C4'-P-C4' energy: -144.404 flat angles P-C4'-P energy: -89.751 tors. eta vs tors. theta energy: -189.054 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: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2229.826112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.826112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.737735 (E_RNA) where: Base-Base interactions energy: -1588.263 where: short stacking energy: -678.845 Base-Backbone interact. energy: -2.367 local terms energy: -645.107255 where: bonds (distance) C4'-P energy: -103.223 bonds (distance) P-C4' energy: -103.767 flat angles C4'-P-C4' energy: -138.065 flat angles P-C4'-P energy: -92.152 tors. eta vs tors. theta energy: -207.900 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: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -2149.629698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.629698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.526364 (E_RNA) where: Base-Base interactions energy: -1579.384 where: short stacking energy: -648.651 Base-Backbone interact. energy: 3.950 local terms energy: -578.092138 where: bonds (distance) C4'-P energy: -93.187 bonds (distance) P-C4' energy: -97.473 flat angles C4'-P-C4' energy: -137.316 flat angles P-C4'-P energy: -78.245 tors. eta vs tors. theta energy: -171.872 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: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -2131.389876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.389876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.466421 (E_RNA) where: Base-Base interactions energy: -1544.841 where: short stacking energy: -612.670 Base-Backbone interact. energy: 1.581 local terms energy: -592.206769 where: bonds (distance) C4'-P energy: -89.265 bonds (distance) P-C4' energy: -111.016 flat angles C4'-P-C4' energy: -138.491 flat angles P-C4'-P energy: -73.224 tors. eta vs tors. theta energy: -180.211 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -2029.599331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.599331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.112950 (E_RNA) where: Base-Base interactions energy: -1467.664 where: short stacking energy: -583.919 Base-Backbone interact. energy: -0.954 local terms energy: -566.495279 where: bonds (distance) C4'-P energy: -110.529 bonds (distance) P-C4' energy: -98.171 flat angles C4'-P-C4' energy: -118.070 flat angles P-C4'-P energy: -64.531 tors. eta vs tors. theta energy: -175.194 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2554.559154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.559154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.226909 (E_RNA) where: Base-Base interactions energy: -1818.504 where: short stacking energy: -741.929 Base-Backbone interact. energy: -3.086 local terms energy: -735.636944 where: bonds (distance) C4'-P energy: -129.018 bonds (distance) P-C4' energy: -125.540 flat angles C4'-P-C4' energy: -161.945 flat angles P-C4'-P energy: -100.745 tors. eta vs tors. theta energy: -218.389 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2571.879466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.879466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.087470 (E_RNA) where: Base-Base interactions energy: -1858.881 where: short stacking energy: -787.511 Base-Backbone interact. energy: -3.538 local terms energy: -711.668391 where: bonds (distance) C4'-P energy: -135.175 bonds (distance) P-C4' energy: -114.165 flat angles C4'-P-C4' energy: -152.903 flat angles P-C4'-P energy: -97.721 tors. eta vs tors. theta energy: -211.705 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: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2461.460689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.460689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.534019 (E_RNA) where: Base-Base interactions energy: -1784.522 where: short stacking energy: -742.619 Base-Backbone interact. energy: 1.034 local terms energy: -686.046862 where: bonds (distance) C4'-P energy: -126.414 bonds (distance) P-C4' energy: -112.323 flat angles C4'-P-C4' energy: -135.938 flat angles P-C4'-P energy: -90.434 tors. eta vs tors. theta energy: -220.938 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2394.770131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.770131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.429720 (E_RNA) where: Base-Base interactions energy: -1699.143 where: short stacking energy: -730.854 Base-Backbone interact. energy: -0.608 local terms energy: -699.678221 where: bonds (distance) C4'-P energy: -114.136 bonds (distance) P-C4' energy: -122.817 flat angles C4'-P-C4' energy: -145.332 flat angles P-C4'-P energy: -101.267 tors. eta vs tors. theta energy: -216.127 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: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2343.613385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.613385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.071266 (E_RNA) where: Base-Base interactions energy: -1678.690 where: short stacking energy: -699.980 Base-Backbone interact. energy: -1.746 local terms energy: -668.635625 where: bonds (distance) C4'-P energy: -122.939 bonds (distance) P-C4' energy: -110.633 flat angles C4'-P-C4' energy: -134.841 flat angles P-C4'-P energy: -89.747 tors. eta vs tors. theta energy: -210.476 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2309.848026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.848026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.484748 (E_RNA) where: Base-Base interactions energy: -1639.547 where: short stacking energy: -673.490 Base-Backbone interact. energy: -2.206 local terms energy: -671.732489 where: bonds (distance) C4'-P energy: -123.880 bonds (distance) P-C4' energy: -119.687 flat angles C4'-P-C4' energy: -134.107 flat angles P-C4'-P energy: -89.899 tors. eta vs tors. theta energy: -204.160 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: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2230.768421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.768421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.497219 (E_RNA) where: Base-Base interactions energy: -1597.546 where: short stacking energy: -636.380 Base-Backbone interact. energy: -3.831 local terms energy: -633.119311 where: bonds (distance) C4'-P energy: -93.159 bonds (distance) P-C4' energy: -108.121 flat angles C4'-P-C4' energy: -144.277 flat angles P-C4'-P energy: -86.355 tors. eta vs tors. theta energy: -201.207 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: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -2157.620168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.620168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.150278 (E_RNA) where: Base-Base interactions energy: -1544.968 where: short stacking energy: -651.524 Base-Backbone interact. energy: -1.415 local terms energy: -617.766614 where: bonds (distance) C4'-P energy: -114.215 bonds (distance) P-C4' energy: -101.055 flat angles C4'-P-C4' energy: -131.437 flat angles P-C4'-P energy: -81.368 tors. eta vs tors. theta energy: -189.692 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: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -2113.842783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.842783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.655577 (E_RNA) where: Base-Base interactions energy: -1536.749 where: short stacking energy: -658.027 Base-Backbone interact. energy: -0.480 local terms energy: -583.426376 where: bonds (distance) C4'-P energy: -93.212 bonds (distance) P-C4' energy: -83.123 flat angles C4'-P-C4' energy: -141.026 flat angles P-C4'-P energy: -76.137 tors. eta vs tors. theta energy: -189.929 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -2056.189650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.189650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.263021 (E_RNA) where: Base-Base interactions energy: -1501.293 where: short stacking energy: -615.302 Base-Backbone interact. energy: -1.443 local terms energy: -556.526712 where: bonds (distance) C4'-P energy: -99.989 bonds (distance) P-C4' energy: -78.066 flat angles C4'-P-C4' energy: -121.767 flat angles P-C4'-P energy: -80.195 tors. eta vs tors. theta energy: -176.510 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2560.408540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.408540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.129716 (E_RNA) where: Base-Base interactions energy: -1806.204 where: short stacking energy: -765.484 Base-Backbone interact. energy: -4.518 local terms energy: -753.407282 where: bonds (distance) C4'-P energy: -124.477 bonds (distance) P-C4' energy: -137.290 flat angles C4'-P-C4' energy: -164.063 flat angles P-C4'-P energy: -112.470 tors. eta vs tors. theta energy: -215.108 Dist. restrs. and SS energy: 3.721 (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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2553.703603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.703603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.306961 (E_RNA) where: Base-Base interactions energy: -1848.394 where: short stacking energy: -771.385 Base-Backbone interact. energy: -0.264 local terms energy: -707.649077 where: bonds (distance) C4'-P energy: -127.118 bonds (distance) P-C4' energy: -113.886 flat angles C4'-P-C4' energy: -146.501 flat angles P-C4'-P energy: -98.033 tors. eta vs tors. theta energy: -222.112 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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2467.113000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.113000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.231217 (E_RNA) where: Base-Base interactions energy: -1773.664 where: short stacking energy: -719.200 Base-Backbone interact. energy: 0.052 local terms energy: -697.619302 where: bonds (distance) C4'-P energy: -114.358 bonds (distance) P-C4' energy: -122.734 flat angles C4'-P-C4' energy: -147.758 flat angles P-C4'-P energy: -93.522 tors. eta vs tors. theta energy: -219.248 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2382.051185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.051185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.120009 (E_RNA) where: Base-Base interactions energy: -1697.518 where: short stacking energy: -717.258 Base-Backbone interact. energy: -0.687 local terms energy: -687.914955 where: bonds (distance) C4'-P energy: -110.735 bonds (distance) P-C4' energy: -127.827 flat angles C4'-P-C4' energy: -131.546 flat angles P-C4'-P energy: -101.985 tors. eta vs tors. theta energy: -215.822 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2357.804354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.804354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.786920 (E_RNA) where: Base-Base interactions energy: -1672.846 where: short stacking energy: -670.240 Base-Backbone interact. energy: 0.661 local terms energy: -689.601519 where: bonds (distance) C4'-P energy: -124.440 bonds (distance) P-C4' energy: -119.318 flat angles C4'-P-C4' energy: -142.320 flat angles P-C4'-P energy: -106.681 tors. eta vs tors. theta energy: -196.844 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: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2285.181174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.181174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.290301 (E_RNA) where: Base-Base interactions energy: -1649.526 where: short stacking energy: -678.173 Base-Backbone interact. energy: 2.329 local terms energy: -642.093245 where: bonds (distance) C4'-P energy: -111.356 bonds (distance) P-C4' energy: -127.716 flat angles C4'-P-C4' energy: -130.739 flat angles P-C4'-P energy: -81.591 tors. eta vs tors. theta energy: -190.691 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2232.593025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.593025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.218906 (E_RNA) where: Base-Base interactions energy: -1627.722 where: short stacking energy: -657.977 Base-Backbone interact. energy: -1.631 local terms energy: -607.865961 where: bonds (distance) C4'-P energy: -84.842 bonds (distance) P-C4' energy: -99.590 flat angles C4'-P-C4' energy: -140.087 flat angles P-C4'-P energy: -82.122 tors. eta vs tors. theta energy: -201.225 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -2186.992343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.992343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.178397 (E_RNA) where: Base-Base interactions energy: -1605.684 where: short stacking energy: -652.767 Base-Backbone interact. energy: -0.686 local terms energy: -586.808065 where: bonds (distance) C4'-P energy: -97.810 bonds (distance) P-C4' energy: -84.272 flat angles C4'-P-C4' energy: -133.042 flat angles P-C4'-P energy: -78.467 tors. eta vs tors. theta energy: -193.217 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -2136.458191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.458191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.307980 (E_RNA) where: Base-Base interactions energy: -1566.916 where: short stacking energy: -655.126 Base-Backbone interact. energy: -1.614 local terms energy: -572.777792 where: bonds (distance) C4'-P energy: -100.858 bonds (distance) P-C4' energy: -89.504 flat angles C4'-P-C4' energy: -123.381 flat angles P-C4'-P energy: -69.599 tors. eta vs tors. theta energy: -189.436 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: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -2031.983313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.983313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.052245 (E_RNA) where: Base-Base interactions energy: -1464.701 where: short stacking energy: -588.973 Base-Backbone interact. energy: -1.587 local terms energy: -569.763440 where: bonds (distance) C4'-P energy: -98.879 bonds (distance) P-C4' energy: -104.401 flat angles C4'-P-C4' energy: -128.388 flat angles P-C4'-P energy: -79.421 tors. eta vs tors. theta energy: -158.675 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2580.642677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.642677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.086599 (E_RNA) where: Base-Base interactions energy: -1827.399 where: short stacking energy: -780.014 Base-Backbone interact. energy: -1.479 local terms energy: -754.209174 where: bonds (distance) C4'-P energy: -132.702 bonds (distance) P-C4' energy: -134.207 flat angles C4'-P-C4' energy: -161.853 flat angles P-C4'-P energy: -102.914 tors. eta vs tors. theta energy: -222.533 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2502.342700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.342700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.857278 (E_RNA) where: Base-Base interactions energy: -1790.554 where: short stacking energy: -726.743 Base-Backbone interact. energy: -1.147 local terms energy: -714.155794 where: bonds (distance) C4'-P energy: -129.418 bonds (distance) P-C4' energy: -128.781 flat angles C4'-P-C4' energy: -143.949 flat angles P-C4'-P energy: -98.762 tors. eta vs tors. theta energy: -213.246 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2467.721748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.721748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.617611 (E_RNA) where: Base-Base interactions energy: -1784.443 where: short stacking energy: -741.794 Base-Backbone interact. energy: -3.056 local terms energy: -682.118982 where: bonds (distance) C4'-P energy: -110.169 bonds (distance) P-C4' energy: -121.468 flat angles C4'-P-C4' energy: -142.384 flat angles P-C4'-P energy: -102.673 tors. eta vs tors. theta energy: -205.425 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2414.455806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.455806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.870945 (E_RNA) where: Base-Base interactions energy: -1716.099 where: short stacking energy: -727.199 Base-Backbone interact. energy: -2.063 local terms energy: -699.708956 where: bonds (distance) C4'-P energy: -118.828 bonds (distance) P-C4' energy: -129.097 flat angles C4'-P-C4' energy: -154.132 flat angles P-C4'-P energy: -90.113 tors. eta vs tors. theta energy: -207.539 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: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2335.632846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.632846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.717274 (E_RNA) where: Base-Base interactions energy: -1663.223 where: short stacking energy: -672.669 Base-Backbone interact. energy: -6.076 local terms energy: -670.417646 where: bonds (distance) C4'-P energy: -114.107 bonds (distance) P-C4' energy: -125.141 flat angles C4'-P-C4' energy: -136.153 flat angles P-C4'-P energy: -96.506 tors. eta vs tors. theta energy: -198.510 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2309.036165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.036165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.235879 (E_RNA) where: Base-Base interactions energy: -1651.607 where: short stacking energy: -661.503 Base-Backbone interact. energy: -1.574 local terms energy: -660.055373 where: bonds (distance) C4'-P energy: -124.191 bonds (distance) P-C4' energy: -127.414 flat angles C4'-P-C4' energy: -126.501 flat angles P-C4'-P energy: -91.756 tors. eta vs tors. theta energy: -190.193 Dist. restrs. and SS energy: 4.200 (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: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2227.185884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.185884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.873794 (E_RNA) where: Base-Base interactions energy: -1602.320 where: short stacking energy: -667.748 Base-Backbone interact. energy: -0.611 local terms energy: -629.942600 where: bonds (distance) C4'-P energy: -102.754 bonds (distance) P-C4' energy: -98.526 flat angles C4'-P-C4' energy: -149.999 flat angles P-C4'-P energy: -85.541 tors. eta vs tors. theta energy: -193.122 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -2196.801234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.801234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.819311 (E_RNA) where: Base-Base interactions energy: -1557.947 where: short stacking energy: -640.906 Base-Backbone interact. energy: -0.591 local terms energy: -641.281019 where: bonds (distance) C4'-P energy: -104.742 bonds (distance) P-C4' energy: -117.607 flat angles C4'-P-C4' energy: -145.638 flat angles P-C4'-P energy: -92.987 tors. eta vs tors. theta energy: -180.307 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -2147.313233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.313233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.695551 (E_RNA) where: Base-Base interactions energy: -1553.663 where: short stacking energy: -648.227 Base-Backbone interact. energy: -4.269 local terms energy: -594.762933 where: bonds (distance) C4'-P energy: -93.731 bonds (distance) P-C4' energy: -100.228 flat angles C4'-P-C4' energy: -136.104 flat angles P-C4'-P energy: -81.525 tors. eta vs tors. theta energy: -183.175 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: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -2067.317092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.317092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.748705 (E_RNA) where: Base-Base interactions energy: -1500.340 where: short stacking energy: -606.158 Base-Backbone interact. energy: -2.165 local terms energy: -570.243557 where: bonds (distance) C4'-P energy: -103.520 bonds (distance) P-C4' energy: -104.910 flat angles C4'-P-C4' energy: -122.798 flat angles P-C4'-P energy: -65.693 tors. eta vs tors. theta energy: -173.323 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2617.087654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.087654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.707229 (E_RNA) where: Base-Base interactions energy: -1874.790 where: short stacking energy: -797.713 Base-Backbone interact. energy: 1.793 local terms energy: -746.710958 where: bonds (distance) C4'-P energy: -123.860 bonds (distance) P-C4' energy: -128.720 flat angles C4'-P-C4' energy: -157.587 flat angles P-C4'-P energy: -103.920 tors. eta vs tors. theta energy: -232.624 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2522.334629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.334629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.182577 (E_RNA) where: Base-Base interactions energy: -1793.556 where: short stacking energy: -739.005 Base-Backbone interact. energy: -1.610 local terms energy: -729.016058 where: bonds (distance) C4'-P energy: -131.778 bonds (distance) P-C4' energy: -132.984 flat angles C4'-P-C4' energy: -147.006 flat angles P-C4'-P energy: -99.621 tors. eta vs tors. theta energy: -217.627 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2465.312965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.312965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.621295 (E_RNA) where: Base-Base interactions energy: -1770.330 where: short stacking energy: -721.922 Base-Backbone interact. energy: -1.447 local terms energy: -695.844785 where: bonds (distance) C4'-P energy: -117.365 bonds (distance) P-C4' energy: -121.181 flat angles C4'-P-C4' energy: -140.325 flat angles P-C4'-P energy: -102.330 tors. eta vs tors. theta energy: -214.645 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: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2406.412405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.412405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.991564 (E_RNA) where: Base-Base interactions energy: -1714.308 where: short stacking energy: -724.110 Base-Backbone interact. energy: -1.212 local terms energy: -693.471861 where: bonds (distance) C4'-P energy: -117.835 bonds (distance) P-C4' energy: -126.364 flat angles C4'-P-C4' energy: -142.668 flat angles P-C4'-P energy: -89.975 tors. eta vs tors. theta energy: -216.629 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: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2343.032583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.032583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.846481 (E_RNA) where: Base-Base interactions energy: -1686.918 where: short stacking energy: -684.798 Base-Backbone interact. energy: -1.379 local terms energy: -657.549948 where: bonds (distance) C4'-P energy: -108.595 bonds (distance) P-C4' energy: -106.482 flat angles C4'-P-C4' energy: -150.498 flat angles P-C4'-P energy: -93.980 tors. eta vs tors. theta energy: -197.994 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: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2275.611733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.611733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.965256 (E_RNA) where: Base-Base interactions energy: -1613.653 where: short stacking energy: -688.928 Base-Backbone interact. energy: -1.384 local terms energy: -664.928514 where: bonds (distance) C4'-P energy: -117.688 bonds (distance) P-C4' energy: -107.554 flat angles C4'-P-C4' energy: -144.305 flat angles P-C4'-P energy: -99.633 tors. eta vs tors. theta energy: -195.748 Dist. restrs. and SS energy: 4.354 (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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2238.419913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.419913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.830038 (E_RNA) where: Base-Base interactions energy: -1615.117 where: short stacking energy: -681.583 Base-Backbone interact. energy: -1.168 local terms energy: -628.544997 where: bonds (distance) C4'-P energy: -89.150 bonds (distance) P-C4' energy: -112.561 flat angles C4'-P-C4' energy: -137.802 flat angles P-C4'-P energy: -96.473 tors. eta vs tors. theta energy: -192.559 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -2193.284877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.284877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.061259 (E_RNA) where: Base-Base interactions energy: -1587.184 where: short stacking energy: -633.625 Base-Backbone interact. energy: 0.321 local terms energy: -611.198488 where: bonds (distance) C4'-P energy: -101.445 bonds (distance) P-C4' energy: -114.250 flat angles C4'-P-C4' energy: -124.975 flat angles P-C4'-P energy: -88.926 tors. eta vs tors. theta energy: -181.602 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: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -2141.681522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.681522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.560528 (E_RNA) where: Base-Base interactions energy: -1543.882 where: short stacking energy: -632.711 Base-Backbone interact. energy: -1.917 local terms energy: -599.761066 where: bonds (distance) C4'-P energy: -96.981 bonds (distance) P-C4' energy: -108.977 flat angles C4'-P-C4' energy: -123.164 flat angles P-C4'-P energy: -86.172 tors. eta vs tors. theta energy: -184.466 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: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -2013.170505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.170505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.026262 (E_RNA) where: Base-Base interactions energy: -1473.102 where: short stacking energy: -581.267 Base-Backbone interact. energy: -1.214 local terms energy: -545.709926 where: bonds (distance) C4'-P energy: -111.989 bonds (distance) P-C4' energy: -86.885 flat angles C4'-P-C4' energy: -117.392 flat angles P-C4'-P energy: -68.437 tors. eta vs tors. theta energy: -161.007 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: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2575.370847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.370847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.451521 (E_RNA) where: Base-Base interactions energy: -1847.463 where: short stacking energy: -755.494 Base-Backbone interact. energy: -4.151 local terms energy: -726.837725 where: bonds (distance) C4'-P energy: -125.269 bonds (distance) P-C4' energy: -122.263 flat angles C4'-P-C4' energy: -148.937 flat angles P-C4'-P energy: -107.730 tors. eta vs tors. theta energy: -222.638 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2500.179981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.179981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.227566 (E_RNA) where: Base-Base interactions energy: -1796.452 where: short stacking energy: -734.929 Base-Backbone interact. energy: -0.524 local terms energy: -705.251378 where: bonds (distance) C4'-P energy: -123.401 bonds (distance) P-C4' energy: -122.410 flat angles C4'-P-C4' energy: -153.155 flat angles P-C4'-P energy: -90.345 tors. eta vs tors. theta energy: -215.939 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2478.357714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.357714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.836901 (E_RNA) where: Base-Base interactions energy: -1771.837 where: short stacking energy: -714.636 Base-Backbone interact. energy: -3.159 local terms energy: -709.839998 where: bonds (distance) C4'-P energy: -125.032 bonds (distance) P-C4' energy: -136.910 flat angles C4'-P-C4' energy: -137.899 flat angles P-C4'-P energy: -98.261 tors. eta vs tors. theta energy: -211.737 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2426.041573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.041573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.486804 (E_RNA) where: Base-Base interactions energy: -1734.970 where: short stacking energy: -703.810 Base-Backbone interact. energy: -2.518 local terms energy: -690.998514 where: bonds (distance) C4'-P energy: -122.387 bonds (distance) P-C4' energy: -122.596 flat angles C4'-P-C4' energy: -148.978 flat angles P-C4'-P energy: -92.109 tors. eta vs tors. theta energy: -204.928 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: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2364.936641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.936641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.518953 (E_RNA) where: Base-Base interactions energy: -1696.681 where: short stacking energy: -686.494 Base-Backbone interact. energy: -2.045 local terms energy: -668.792921 where: bonds (distance) C4'-P energy: -119.277 bonds (distance) P-C4' energy: -93.194 flat angles C4'-P-C4' energy: -157.589 flat angles P-C4'-P energy: -99.341 tors. eta vs tors. theta energy: -199.392 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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2263.486498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.486498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.370433 (E_RNA) where: Base-Base interactions energy: -1627.523 where: short stacking energy: -661.522 Base-Backbone interact. energy: -2.783 local terms energy: -636.064571 where: bonds (distance) C4'-P energy: -97.995 bonds (distance) P-C4' energy: -116.826 flat angles C4'-P-C4' energy: -137.880 flat angles P-C4'-P energy: -83.436 tors. eta vs tors. theta energy: -199.928 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: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2208.820606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.820606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.750381 (E_RNA) where: Base-Base interactions energy: -1597.923 where: short stacking energy: -654.937 Base-Backbone interact. energy: -0.914 local terms energy: -612.913073 where: bonds (distance) C4'-P energy: -91.786 bonds (distance) P-C4' energy: -113.446 flat angles C4'-P-C4' energy: -132.168 flat angles P-C4'-P energy: -79.628 tors. eta vs tors. theta energy: -195.886 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -2188.952441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.952441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.713168 (E_RNA) where: Base-Base interactions energy: -1601.716 where: short stacking energy: -653.837 Base-Backbone interact. energy: -3.142 local terms energy: -588.855004 where: bonds (distance) C4'-P energy: -99.593 bonds (distance) P-C4' energy: -95.756 flat angles C4'-P-C4' energy: -140.439 flat angles P-C4'-P energy: -70.594 tors. eta vs tors. theta energy: -182.472 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -2132.039344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.039344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.962288 (E_RNA) where: Base-Base interactions energy: -1515.610 where: short stacking energy: -610.548 Base-Backbone interact. energy: -2.236 local terms energy: -618.116453 where: bonds (distance) C4'-P energy: -116.931 bonds (distance) P-C4' energy: -108.141 flat angles C4'-P-C4' energy: -139.333 flat angles P-C4'-P energy: -79.540 tors. eta vs tors. theta energy: -174.172 Dist. restrs. and SS energy: 3.923 (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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -2013.254968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.254968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.684398 (E_RNA) where: Base-Base interactions energy: -1474.075 where: short stacking energy: -601.075 Base-Backbone interact. energy: 0.137 local terms energy: -542.746236 where: bonds (distance) C4'-P energy: -93.408 bonds (distance) P-C4' energy: -89.022 flat angles C4'-P-C4' energy: -117.990 flat angles P-C4'-P energy: -71.937 tors. eta vs tors. theta energy: -170.389 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: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2579.381110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.381110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.631683 (E_RNA) where: Base-Base interactions energy: -1831.131 where: short stacking energy: -778.583 Base-Backbone interact. energy: -0.577 local terms energy: -750.923435 where: bonds (distance) C4'-P energy: -131.879 bonds (distance) P-C4' energy: -144.687 flat angles C4'-P-C4' energy: -148.407 flat angles P-C4'-P energy: -99.242 tors. eta vs tors. theta energy: -226.709 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2498.561801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.561801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.515723 (E_RNA) where: Base-Base interactions energy: -1783.667 where: short stacking energy: -737.323 Base-Backbone interact. energy: 0.452 local terms energy: -717.300868 where: bonds (distance) C4'-P energy: -121.612 bonds (distance) P-C4' energy: -132.179 flat angles C4'-P-C4' energy: -150.506 flat angles P-C4'-P energy: -106.149 tors. eta vs tors. theta energy: -206.855 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: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2467.643184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.643184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.222311 (E_RNA) where: Base-Base interactions energy: -1758.104 where: short stacking energy: -722.133 Base-Backbone interact. energy: -2.306 local terms energy: -715.812093 where: bonds (distance) C4'-P energy: -128.357 bonds (distance) P-C4' energy: -129.914 flat angles C4'-P-C4' energy: -145.878 flat angles P-C4'-P energy: -102.559 tors. eta vs tors. theta energy: -209.104 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2396.572466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.572466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.379168 (E_RNA) where: Base-Base interactions energy: -1719.858 where: short stacking energy: -700.021 Base-Backbone interact. energy: -0.120 local terms energy: -679.401312 where: bonds (distance) C4'-P energy: -114.956 bonds (distance) P-C4' energy: -126.233 flat angles C4'-P-C4' energy: -132.034 flat angles P-C4'-P energy: -100.892 tors. eta vs tors. theta energy: -205.287 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: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2358.839978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.839978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.878458 (E_RNA) where: Base-Base interactions energy: -1699.089 where: short stacking energy: -680.629 Base-Backbone interact. energy: -0.969 local terms energy: -662.820481 where: bonds (distance) C4'-P energy: -117.389 bonds (distance) P-C4' energy: -111.154 flat angles C4'-P-C4' energy: -146.782 flat angles P-C4'-P energy: -89.374 tors. eta vs tors. theta energy: -198.121 Dist. restrs. and SS energy: 4.038 (S_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: 285 Temperature: 1.150000 Total energy: -2298.947869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.947869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.743635 (E_RNA) where: Base-Base interactions energy: -1646.684 where: short stacking energy: -681.425 Base-Backbone interact. energy: 1.792 local terms energy: -658.851515 where: bonds (distance) C4'-P energy: -109.109 bonds (distance) P-C4' energy: -106.961 flat angles C4'-P-C4' energy: -148.365 flat angles P-C4'-P energy: -91.054 tors. eta vs tors. theta energy: -203.363 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2206.918709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.918709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.195632 (E_RNA) where: Base-Base interactions energy: -1578.864 where: short stacking energy: -660.254 Base-Backbone interact. energy: -2.160 local terms energy: -631.171576 where: bonds (distance) C4'-P energy: -115.697 bonds (distance) P-C4' energy: -111.187 flat angles C4'-P-C4' energy: -132.833 flat angles P-C4'-P energy: -76.155 tors. eta vs tors. theta energy: -195.300 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -2172.800693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.800693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.757310 (E_RNA) where: Base-Base interactions energy: -1589.660 where: short stacking energy: -651.186 Base-Backbone interact. energy: 0.388 local terms energy: -588.485689 where: bonds (distance) C4'-P energy: -88.241 bonds (distance) P-C4' energy: -106.807 flat angles C4'-P-C4' energy: -122.654 flat angles P-C4'-P energy: -76.330 tors. eta vs tors. theta energy: -194.455 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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -2098.066670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.066670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.451494 (E_RNA) where: Base-Base interactions energy: -1503.938 where: short stacking energy: -626.228 Base-Backbone interact. energy: -3.147 local terms energy: -595.366399 where: bonds (distance) C4'-P energy: -121.771 bonds (distance) P-C4' energy: -95.478 flat angles C4'-P-C4' energy: -128.908 flat angles P-C4'-P energy: -76.337 tors. eta vs tors. theta energy: -172.873 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: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -2008.168187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.168187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.403796 (E_RNA) where: Base-Base interactions energy: -1462.796 where: short stacking energy: -604.170 Base-Backbone interact. energy: -1.831 local terms energy: -553.777037 where: bonds (distance) C4'-P energy: -97.431 bonds (distance) P-C4' energy: -96.342 flat angles C4'-P-C4' energy: -123.010 flat angles P-C4'-P energy: -58.975 tors. eta vs tors. theta energy: -178.019 Dist. restrs. and SS energy: 10.236 (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: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2559.585585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.585585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.306654 (E_RNA) where: Base-Base interactions energy: -1827.069 where: short stacking energy: -747.277 Base-Backbone interact. energy: -1.943 local terms energy: -733.294300 where: bonds (distance) C4'-P energy: -132.960 bonds (distance) P-C4' energy: -122.386 flat angles C4'-P-C4' energy: -155.152 flat angles P-C4'-P energy: -109.897 tors. eta vs tors. theta energy: -212.899 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: 286 Temperature: 0.950000 Total energy: -2505.055953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.055953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.931792 (E_RNA) where: Base-Base interactions energy: -1773.376 where: short stacking energy: -741.866 Base-Backbone interact. energy: -1.921 local terms energy: -731.634426 where: bonds (distance) C4'-P energy: -131.778 bonds (distance) P-C4' energy: -134.318 flat angles C4'-P-C4' energy: -155.214 flat angles P-C4'-P energy: -89.866 tors. eta vs tors. theta energy: -220.459 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: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2497.691153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.691153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.187018 (E_RNA) where: Base-Base interactions energy: -1805.256 where: short stacking energy: -723.935 Base-Backbone interact. energy: -4.936 local terms energy: -689.994912 where: bonds (distance) C4'-P energy: -119.518 bonds (distance) P-C4' energy: -109.221 flat angles C4'-P-C4' energy: -147.678 flat angles P-C4'-P energy: -97.453 tors. eta vs tors. theta energy: -216.125 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2394.545975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.545975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.052779 (E_RNA) where: Base-Base interactions energy: -1716.902 where: short stacking energy: -733.996 Base-Backbone interact. energy: 0.851 local terms energy: -680.002030 where: bonds (distance) C4'-P energy: -119.590 bonds (distance) P-C4' energy: -118.954 flat angles C4'-P-C4' energy: -147.459 flat angles P-C4'-P energy: -92.367 tors. eta vs tors. theta energy: -201.632 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2336.880220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.880220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.447955 (E_RNA) where: Base-Base interactions energy: -1666.286 where: short stacking energy: -665.728 Base-Backbone interact. energy: -2.991 local terms energy: -671.170882 where: bonds (distance) C4'-P energy: -122.356 bonds (distance) P-C4' energy: -129.409 flat angles C4'-P-C4' energy: -134.332 flat angles P-C4'-P energy: -82.443 tors. eta vs tors. theta energy: -202.630 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: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2294.092249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.092249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.698536 (E_RNA) where: Base-Base interactions energy: -1637.524 where: short stacking energy: -669.469 Base-Backbone interact. energy: -2.569 local terms energy: -657.605419 where: bonds (distance) C4'-P energy: -103.030 bonds (distance) P-C4' energy: -123.428 flat angles C4'-P-C4' energy: -135.367 flat angles P-C4'-P energy: -94.286 tors. eta vs tors. theta energy: -201.494 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: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2268.365199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.365199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.428633 (E_RNA) where: Base-Base interactions energy: -1628.689 where: short stacking energy: -666.837 Base-Backbone interact. energy: 0.916 local terms energy: -644.655509 where: bonds (distance) C4'-P energy: -107.007 bonds (distance) P-C4' energy: -116.294 flat angles C4'-P-C4' energy: -137.984 flat angles P-C4'-P energy: -86.620 tors. eta vs tors. theta energy: -196.750 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -2152.122500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.122500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.042532 (E_RNA) where: Base-Base interactions energy: -1556.177 where: short stacking energy: -619.394 Base-Backbone interact. energy: -0.001 local terms energy: -600.864031 where: bonds (distance) C4'-P energy: -94.963 bonds (distance) P-C4' energy: -118.342 flat angles C4'-P-C4' energy: -118.918 flat angles P-C4'-P energy: -71.011 tors. eta vs tors. theta energy: -197.630 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -2127.744785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.744785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.312334 (E_RNA) where: Base-Base interactions energy: -1543.123 where: short stacking energy: -640.739 Base-Backbone interact. energy: -2.848 local terms energy: -591.340863 where: bonds (distance) C4'-P energy: -103.487 bonds (distance) P-C4' energy: -110.697 flat angles C4'-P-C4' energy: -125.290 flat angles P-C4'-P energy: -66.205 tors. eta vs tors. theta energy: -185.663 Dist. restrs. and SS energy: 9.568 (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: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -2040.538930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.538930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.392896 (E_RNA) where: Base-Base interactions energy: -1503.133 where: short stacking energy: -594.235 Base-Backbone interact. energy: 1.513 local terms energy: -542.772791 where: bonds (distance) C4'-P energy: -89.618 bonds (distance) P-C4' energy: -100.533 flat angles C4'-P-C4' energy: -126.753 flat angles P-C4'-P energy: -64.005 tors. eta vs tors. theta energy: -161.864 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2553.716099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.716099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.288168 (E_RNA) where: Base-Base interactions energy: -1851.593 where: short stacking energy: -751.440 Base-Backbone interact. energy: -2.818 local terms energy: -703.877531 where: bonds (distance) C4'-P energy: -108.447 bonds (distance) P-C4' energy: -135.592 flat angles C4'-P-C4' energy: -148.846 flat angles P-C4'-P energy: -100.699 tors. eta vs tors. theta energy: -210.293 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2536.623551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.623551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.159309 (E_RNA) where: Base-Base interactions energy: -1796.866 where: short stacking energy: -748.222 Base-Backbone interact. energy: -0.983 local terms energy: -741.310442 where: bonds (distance) C4'-P energy: -127.770 bonds (distance) P-C4' energy: -136.873 flat angles C4'-P-C4' energy: -142.047 flat angles P-C4'-P energy: -115.105 tors. eta vs tors. theta energy: -219.516 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2478.459179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.459179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.069713 (E_RNA) where: Base-Base interactions energy: -1756.906 where: short stacking energy: -732.444 Base-Backbone interact. energy: -2.278 local terms energy: -721.885820 where: bonds (distance) C4'-P energy: -121.381 bonds (distance) P-C4' energy: -123.833 flat angles C4'-P-C4' energy: -156.364 flat angles P-C4'-P energy: -100.183 tors. eta vs tors. theta energy: -220.125 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2395.858330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.858330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.461700 (E_RNA) where: Base-Base interactions energy: -1705.800 where: short stacking energy: -718.118 Base-Backbone interact. energy: -3.343 local terms energy: -688.318646 where: bonds (distance) C4'-P energy: -118.434 bonds (distance) P-C4' energy: -130.247 flat angles C4'-P-C4' energy: -139.063 flat angles P-C4'-P energy: -94.196 tors. eta vs tors. theta energy: -206.378 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2336.709581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.709581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.377061 (E_RNA) where: Base-Base interactions energy: -1693.746 where: short stacking energy: -689.867 Base-Backbone interact. energy: -1.598 local terms energy: -644.033395 where: bonds (distance) C4'-P energy: -113.064 bonds (distance) P-C4' energy: -116.747 flat angles C4'-P-C4' energy: -139.645 flat angles P-C4'-P energy: -74.472 tors. eta vs tors. theta energy: -200.106 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2313.141417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.141417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.250179 (E_RNA) where: Base-Base interactions energy: -1656.134 where: short stacking energy: -679.516 Base-Backbone interact. energy: 4.793 local terms energy: -667.908657 where: bonds (distance) C4'-P energy: -107.183 bonds (distance) P-C4' energy: -117.551 flat angles C4'-P-C4' energy: -144.518 flat angles P-C4'-P energy: -106.168 tors. eta vs tors. theta energy: -192.488 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2244.981055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.981055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.417878 (E_RNA) where: Base-Base interactions energy: -1630.896 where: short stacking energy: -639.166 Base-Backbone interact. energy: -0.737 local terms energy: -619.784710 where: bonds (distance) C4'-P energy: -107.803 bonds (distance) P-C4' energy: -114.186 flat angles C4'-P-C4' energy: -129.445 flat angles P-C4'-P energy: -78.133 tors. eta vs tors. theta energy: -190.218 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: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -2203.934312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.934312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.524547 (E_RNA) where: Base-Base interactions energy: -1583.664 where: short stacking energy: -655.026 Base-Backbone interact. energy: -1.201 local terms energy: -627.660088 where: bonds (distance) C4'-P energy: -101.372 bonds (distance) P-C4' energy: -118.316 flat angles C4'-P-C4' energy: -128.492 flat angles P-C4'-P energy: -89.065 tors. eta vs tors. theta energy: -190.415 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -2095.391231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.391231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.738591 (E_RNA) where: Base-Base interactions energy: -1531.864 where: short stacking energy: -609.886 Base-Backbone interact. energy: -1.661 local terms energy: -570.213555 where: bonds (distance) C4'-P energy: -98.346 bonds (distance) P-C4' energy: -95.034 flat angles C4'-P-C4' energy: -119.573 flat angles P-C4'-P energy: -75.791 tors. eta vs tors. theta energy: -181.469 Dist. restrs. and SS energy: 8.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -2027.874757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.874757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.521696 (E_RNA) where: Base-Base interactions energy: -1474.542 where: short stacking energy: -586.070 Base-Backbone interact. energy: -0.564 local terms energy: -558.415823 where: bonds (distance) C4'-P energy: -100.326 bonds (distance) P-C4' energy: -89.532 flat angles C4'-P-C4' energy: -132.515 flat angles P-C4'-P energy: -72.742 tors. eta vs tors. theta energy: -163.301 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2574.354282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.354282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.305203 (E_RNA) where: Base-Base interactions energy: -1835.318 where: short stacking energy: -753.235 Base-Backbone interact. energy: -3.456 local terms energy: -738.531899 where: bonds (distance) C4'-P energy: -122.154 bonds (distance) P-C4' energy: -128.112 flat angles C4'-P-C4' energy: -164.804 flat angles P-C4'-P energy: -108.180 tors. eta vs tors. theta energy: -215.281 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2534.856396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.856396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.029716 (E_RNA) where: Base-Base interactions energy: -1834.711 where: short stacking energy: -733.394 Base-Backbone interact. energy: -1.976 local terms energy: -700.342824 where: bonds (distance) C4'-P energy: -127.914 bonds (distance) P-C4' energy: -120.081 flat angles C4'-P-C4' energy: -144.564 flat angles P-C4'-P energy: -92.536 tors. eta vs tors. theta energy: -215.247 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2500.394356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.394356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.354586 (E_RNA) where: Base-Base interactions energy: -1779.623 where: short stacking energy: -742.268 Base-Backbone interact. energy: -2.406 local terms energy: -722.325483 where: bonds (distance) C4'-P energy: -113.916 bonds (distance) P-C4' energy: -130.858 flat angles C4'-P-C4' energy: -155.299 flat angles P-C4'-P energy: -101.425 tors. eta vs tors. theta energy: -220.827 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: 288 Temperature: 1.050000 Total energy: -2420.497672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.497672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.989214 (E_RNA) where: Base-Base interactions energy: -1744.264 where: short stacking energy: -724.555 Base-Backbone interact. energy: -2.990 local terms energy: -675.735502 where: bonds (distance) C4'-P energy: -101.278 bonds (distance) P-C4' energy: -122.779 flat angles C4'-P-C4' energy: -149.062 flat angles P-C4'-P energy: -94.340 tors. eta vs tors. theta energy: -208.276 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2349.765029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.765029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.627953 (E_RNA) where: Base-Base interactions energy: -1662.605 where: short stacking energy: -674.546 Base-Backbone interact. energy: -1.904 local terms energy: -689.118983 where: bonds (distance) C4'-P energy: -120.511 bonds (distance) P-C4' energy: -114.380 flat angles C4'-P-C4' energy: -146.704 flat angles P-C4'-P energy: -102.807 tors. eta vs tors. theta energy: -204.718 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: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2307.075627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.075627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.945184 (E_RNA) where: Base-Base interactions energy: -1677.685 where: short stacking energy: -680.409 Base-Backbone interact. energy: 1.237 local terms energy: -634.497259 where: bonds (distance) C4'-P energy: -90.650 bonds (distance) P-C4' energy: -124.545 flat angles C4'-P-C4' energy: -146.655 flat angles P-C4'-P energy: -80.806 tors. eta vs tors. theta energy: -191.841 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2232.553012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.553012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.919430 (E_RNA) where: Base-Base interactions energy: -1623.568 where: short stacking energy: -686.254 Base-Backbone interact. energy: -0.063 local terms energy: -615.288281 where: bonds (distance) C4'-P energy: -102.725 bonds (distance) P-C4' energy: -105.838 flat angles C4'-P-C4' energy: -128.571 flat angles P-C4'-P energy: -77.693 tors. eta vs tors. theta energy: -200.462 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: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -2198.263309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.263309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.581493 (E_RNA) where: Base-Base interactions energy: -1593.356 where: short stacking energy: -658.752 Base-Backbone interact. energy: 2.132 local terms energy: -614.357184 where: bonds (distance) C4'-P energy: -115.403 bonds (distance) P-C4' energy: -104.089 flat angles C4'-P-C4' energy: -129.062 flat angles P-C4'-P energy: -75.356 tors. eta vs tors. theta energy: -190.447 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -2072.642489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.642489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.155324 (E_RNA) where: Base-Base interactions energy: -1525.484 where: short stacking energy: -608.249 Base-Backbone interact. energy: 1.813 local terms energy: -552.484473 where: bonds (distance) C4'-P energy: -75.182 bonds (distance) P-C4' energy: -102.696 flat angles C4'-P-C4' energy: -124.838 flat angles P-C4'-P energy: -79.094 tors. eta vs tors. theta energy: -170.674 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: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -2048.469402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.469402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.078470 (E_RNA) where: Base-Base interactions energy: -1515.554 where: short stacking energy: -603.731 Base-Backbone interact. energy: -2.338 local terms energy: -536.186387 where: bonds (distance) C4'-P energy: -85.861 bonds (distance) P-C4' energy: -97.001 flat angles C4'-P-C4' energy: -108.063 flat angles P-C4'-P energy: -79.340 tors. eta vs tors. theta energy: -165.922 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2545.105368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.105368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.200811 (E_RNA) where: Base-Base interactions energy: -1824.527 where: short stacking energy: -742.044 Base-Backbone interact. energy: -2.451 local terms energy: -721.222447 where: bonds (distance) C4'-P energy: -133.136 bonds (distance) P-C4' energy: -128.032 flat angles C4'-P-C4' energy: -145.228 flat angles P-C4'-P energy: -107.049 tors. eta vs tors. theta energy: -207.777 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: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2537.906238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.906238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.027576 (E_RNA) where: Base-Base interactions energy: -1825.107 where: short stacking energy: -755.438 Base-Backbone interact. energy: -1.543 local terms energy: -715.377682 where: bonds (distance) C4'-P energy: -122.379 bonds (distance) P-C4' energy: -115.191 flat angles C4'-P-C4' energy: -152.527 flat angles P-C4'-P energy: -104.021 tors. eta vs tors. theta energy: -221.260 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2453.065019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.065019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.956157 (E_RNA) where: Base-Base interactions energy: -1762.460 where: short stacking energy: -737.851 Base-Backbone interact. energy: -4.838 local terms energy: -689.657603 where: bonds (distance) C4'-P energy: -130.268 bonds (distance) P-C4' energy: -111.351 flat angles C4'-P-C4' energy: -134.097 flat angles P-C4'-P energy: -95.491 tors. eta vs tors. theta energy: -218.450 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: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2386.756241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.756241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.168398 (E_RNA) where: Base-Base interactions energy: -1714.443 where: short stacking energy: -707.806 Base-Backbone interact. energy: -2.017 local terms energy: -675.708887 where: bonds (distance) C4'-P energy: -113.317 bonds (distance) P-C4' energy: -118.675 flat angles C4'-P-C4' energy: -147.504 flat angles P-C4'-P energy: -97.973 tors. eta vs tors. theta energy: -198.239 Dist. restrs. and SS energy: 5.412 (S_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: 289 Temperature: 1.100000 Total energy: -2375.356205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.356205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.853247 (E_RNA) where: Base-Base interactions energy: -1687.721 where: short stacking energy: -714.944 Base-Backbone interact. energy: -2.247 local terms energy: -689.885390 where: bonds (distance) C4'-P energy: -121.610 bonds (distance) P-C4' energy: -127.671 flat angles C4'-P-C4' energy: -143.350 flat angles P-C4'-P energy: -92.450 tors. eta vs tors. theta energy: -204.804 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2319.680032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.680032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.838826 (E_RNA) where: Base-Base interactions energy: -1687.854 where: short stacking energy: -677.996 Base-Backbone interact. energy: -4.657 local terms energy: -631.327947 where: bonds (distance) C4'-P energy: -113.813 bonds (distance) P-C4' energy: -102.209 flat angles C4'-P-C4' energy: -128.436 flat angles P-C4'-P energy: -93.768 tors. eta vs tors. theta energy: -193.103 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: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2221.411426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.411426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.002520 (E_RNA) where: Base-Base interactions energy: -1628.857 where: short stacking energy: -671.500 Base-Backbone interact. energy: -2.244 local terms energy: -594.901439 where: bonds (distance) C4'-P energy: -88.393 bonds (distance) P-C4' energy: -106.129 flat angles C4'-P-C4' energy: -129.488 flat angles P-C4'-P energy: -74.203 tors. eta vs tors. theta energy: -196.688 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -2133.523110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.523110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.147222 (E_RNA) where: Base-Base interactions energy: -1535.042 where: short stacking energy: -608.745 Base-Backbone interact. energy: -3.076 local terms energy: -602.029113 where: bonds (distance) C4'-P energy: -100.445 bonds (distance) P-C4' energy: -115.153 flat angles C4'-P-C4' energy: -113.451 flat angles P-C4'-P energy: -90.447 tors. eta vs tors. theta energy: -182.534 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -2101.687090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.687090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.995365 (E_RNA) where: Base-Base interactions energy: -1516.974 where: short stacking energy: -593.651 Base-Backbone interact. energy: -1.492 local terms energy: -588.529199 where: bonds (distance) C4'-P energy: -115.813 bonds (distance) P-C4' energy: -107.204 flat angles C4'-P-C4' energy: -116.086 flat angles P-C4'-P energy: -76.105 tors. eta vs tors. theta energy: -173.322 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -2053.123714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.123714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.698887 (E_RNA) where: Base-Base interactions energy: -1468.731 where: short stacking energy: -589.130 Base-Backbone interact. energy: -2.848 local terms energy: -587.119113 where: bonds (distance) C4'-P energy: -104.458 bonds (distance) P-C4' energy: -96.848 flat angles C4'-P-C4' energy: -130.717 flat angles P-C4'-P energy: -77.064 tors. eta vs tors. theta energy: -178.033 Dist. restrs. and SS energy: 5.575 (S_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: 290 Temperature: 0.900000 Total energy: -2562.504881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.504881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.900038 (E_RNA) where: Base-Base interactions energy: -1833.284 where: short stacking energy: -769.249 Base-Backbone interact. energy: 0.464 local terms energy: -732.079684 where: bonds (distance) C4'-P energy: -136.973 bonds (distance) P-C4' energy: -126.342 flat angles C4'-P-C4' energy: -138.225 flat angles P-C4'-P energy: -115.534 tors. eta vs tors. theta energy: -215.005 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2557.902715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.902715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.074414 (E_RNA) where: Base-Base interactions energy: -1826.848 where: short stacking energy: -761.650 Base-Backbone interact. energy: 3.078 local terms energy: -736.304874 where: bonds (distance) C4'-P energy: -117.096 bonds (distance) P-C4' energy: -137.746 flat angles C4'-P-C4' energy: -156.179 flat angles P-C4'-P energy: -106.649 tors. eta vs tors. theta energy: -218.635 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2481.718354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.718354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.858930 (E_RNA) where: Base-Base interactions energy: -1766.276 where: short stacking energy: -721.277 Base-Backbone interact. energy: -2.833 local terms energy: -716.750211 where: bonds (distance) C4'-P energy: -126.025 bonds (distance) P-C4' energy: -125.899 flat angles C4'-P-C4' energy: -150.784 flat angles P-C4'-P energy: -95.580 tors. eta vs tors. theta energy: -218.463 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: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2410.664551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.664551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.789189 (E_RNA) where: Base-Base interactions energy: -1702.554 where: short stacking energy: -704.542 Base-Backbone interact. energy: -1.182 local terms energy: -710.053521 where: bonds (distance) C4'-P energy: -131.992 bonds (distance) P-C4' energy: -128.432 flat angles C4'-P-C4' energy: -147.586 flat angles P-C4'-P energy: -95.490 tors. eta vs tors. theta energy: -206.555 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: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2374.258368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.258368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.575389 (E_RNA) where: Base-Base interactions energy: -1698.200 where: short stacking energy: -696.095 Base-Backbone interact. energy: -2.108 local terms energy: -678.266804 where: bonds (distance) C4'-P energy: -118.447 bonds (distance) P-C4' energy: -110.200 flat angles C4'-P-C4' energy: -150.046 flat angles P-C4'-P energy: -93.624 tors. eta vs tors. theta energy: -205.949 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2328.140470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.140470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.280195 (E_RNA) where: Base-Base interactions energy: -1709.698 where: short stacking energy: -695.049 Base-Backbone interact. energy: -3.052 local terms energy: -617.529538 where: bonds (distance) C4'-P energy: -100.280 bonds (distance) P-C4' energy: -107.551 flat angles C4'-P-C4' energy: -133.165 flat angles P-C4'-P energy: -73.932 tors. eta vs tors. theta energy: -202.602 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: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2154.143689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.143689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.224739 (E_RNA) where: Base-Base interactions energy: -1555.404 where: short stacking energy: -630.631 Base-Backbone interact. energy: -2.277 local terms energy: -603.543757 where: bonds (distance) C4'-P energy: -87.474 bonds (distance) P-C4' energy: -107.605 flat angles C4'-P-C4' energy: -132.998 flat angles P-C4'-P energy: -87.099 tors. eta vs tors. theta energy: -188.368 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -2182.850815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.850815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.966559 (E_RNA) where: Base-Base interactions energy: -1595.006 where: short stacking energy: -637.027 Base-Backbone interact. energy: 1.036 local terms energy: -591.996591 where: bonds (distance) C4'-P energy: -108.859 bonds (distance) P-C4' energy: -81.304 flat angles C4'-P-C4' energy: -121.309 flat angles P-C4'-P energy: -88.700 tors. eta vs tors. theta energy: -191.824 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: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -2100.224066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.224066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.365915 (E_RNA) where: Base-Base interactions energy: -1540.401 where: short stacking energy: -627.311 Base-Backbone interact. energy: -3.567 local terms energy: -561.397721 where: bonds (distance) C4'-P energy: -89.269 bonds (distance) P-C4' energy: -107.128 flat angles C4'-P-C4' energy: -125.918 flat angles P-C4'-P energy: -61.565 tors. eta vs tors. theta energy: -177.518 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -2034.010140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.010140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.671544 (E_RNA) where: Base-Base interactions energy: -1470.007 where: short stacking energy: -592.851 Base-Backbone interact. energy: 0.581 local terms energy: -571.246281 where: bonds (distance) C4'-P energy: -111.425 bonds (distance) P-C4' energy: -96.655 flat angles C4'-P-C4' energy: -128.194 flat angles P-C4'-P energy: -67.530 tors. eta vs tors. theta energy: -167.443 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2566.859922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.859922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.862188 (E_RNA) where: Base-Base interactions energy: -1828.626 where: short stacking energy: -757.183 Base-Backbone interact. energy: -2.071 local terms energy: -740.165369 where: bonds (distance) C4'-P energy: -124.922 bonds (distance) P-C4' energy: -128.115 flat angles C4'-P-C4' energy: -155.253 flat angles P-C4'-P energy: -111.991 tors. eta vs tors. theta energy: -219.885 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: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2554.239395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.239395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.983747 (E_RNA) where: Base-Base interactions energy: -1818.976 where: short stacking energy: -765.421 Base-Backbone interact. energy: -1.994 local terms energy: -736.013219 where: bonds (distance) C4'-P energy: -133.988 bonds (distance) P-C4' energy: -137.181 flat angles C4'-P-C4' energy: -151.689 flat angles P-C4'-P energy: -91.560 tors. eta vs tors. theta energy: -221.595 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: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2494.382376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.382376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.689450 (E_RNA) where: Base-Base interactions energy: -1762.937 where: short stacking energy: -743.582 Base-Backbone interact. energy: -1.335 local terms energy: -735.417832 where: bonds (distance) C4'-P energy: -127.564 bonds (distance) P-C4' energy: -136.583 flat angles C4'-P-C4' energy: -151.591 flat angles P-C4'-P energy: -100.687 tors. eta vs tors. theta energy: -218.993 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: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2412.601602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.601602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.212558 (E_RNA) where: Base-Base interactions energy: -1722.439 where: short stacking energy: -700.057 Base-Backbone interact. energy: -3.331 local terms energy: -689.443058 where: bonds (distance) C4'-P energy: -117.634 bonds (distance) P-C4' energy: -129.568 flat angles C4'-P-C4' energy: -141.383 flat angles P-C4'-P energy: -98.777 tors. eta vs tors. theta energy: -202.081 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2365.473458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.473458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.554291 (E_RNA) where: Base-Base interactions energy: -1699.900 where: short stacking energy: -736.126 Base-Backbone interact. energy: 2.185 local terms energy: -671.839113 where: bonds (distance) C4'-P energy: -110.062 bonds (distance) P-C4' energy: -116.970 flat angles C4'-P-C4' energy: -135.757 flat angles P-C4'-P energy: -85.836 tors. eta vs tors. theta energy: -223.214 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2352.453874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.453874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.384873 (E_RNA) where: Base-Base interactions energy: -1708.852 where: short stacking energy: -675.627 Base-Backbone interact. energy: -4.980 local terms energy: -641.552411 where: bonds (distance) C4'-P energy: -114.067 bonds (distance) P-C4' energy: -111.898 flat angles C4'-P-C4' energy: -134.733 flat angles P-C4'-P energy: -83.514 tors. eta vs tors. theta energy: -197.340 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2186.640762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.640762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.300303 (E_RNA) where: Base-Base interactions energy: -1573.430 where: short stacking energy: -645.017 Base-Backbone interact. energy: -2.956 local terms energy: -618.913851 where: bonds (distance) C4'-P energy: -103.245 bonds (distance) P-C4' energy: -108.696 flat angles C4'-P-C4' energy: -131.698 flat angles P-C4'-P energy: -80.677 tors. eta vs tors. theta energy: -194.599 Dist. restrs. and SS energy: 8.660 (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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -2191.246994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.246994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.623360 (E_RNA) where: Base-Base interactions energy: -1606.805 where: short stacking energy: -643.747 Base-Backbone interact. energy: -0.102 local terms energy: -587.716363 where: bonds (distance) C4'-P energy: -99.763 bonds (distance) P-C4' energy: -103.565 flat angles C4'-P-C4' energy: -126.471 flat angles P-C4'-P energy: -85.153 tors. eta vs tors. theta energy: -172.765 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -2080.219510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.219510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.675004 (E_RNA) where: Base-Base interactions energy: -1512.450 where: short stacking energy: -609.961 Base-Backbone interact. energy: 1.867 local terms energy: -578.091855 where: bonds (distance) C4'-P energy: -89.040 bonds (distance) P-C4' energy: -109.969 flat angles C4'-P-C4' energy: -122.418 flat angles P-C4'-P energy: -74.914 tors. eta vs tors. theta energy: -181.751 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -2000.546465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.546465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.604434 (E_RNA) where: Base-Base interactions energy: -1454.539 where: short stacking energy: -589.946 Base-Backbone interact. energy: 0.368 local terms energy: -553.433082 where: bonds (distance) C4'-P energy: -77.346 bonds (distance) P-C4' energy: -111.199 flat angles C4'-P-C4' energy: -129.879 flat angles P-C4'-P energy: -70.360 tors. eta vs tors. theta energy: -164.649 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2583.305889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.305889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.373430 (E_RNA) where: Base-Base interactions energy: -1831.289 where: short stacking energy: -760.969 Base-Backbone interact. energy: 1.486 local terms energy: -756.569715 where: bonds (distance) C4'-P energy: -142.866 bonds (distance) P-C4' energy: -134.526 flat angles C4'-P-C4' energy: -154.660 flat angles P-C4'-P energy: -100.564 tors. eta vs tors. theta energy: -223.954 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: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2517.042164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.042164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.149061 (E_RNA) where: Base-Base interactions energy: -1814.819 where: short stacking energy: -764.249 Base-Backbone interact. energy: -0.006 local terms energy: -706.324099 where: bonds (distance) C4'-P energy: -109.247 bonds (distance) P-C4' energy: -125.563 flat angles C4'-P-C4' energy: -149.626 flat angles P-C4'-P energy: -99.510 tors. eta vs tors. theta energy: -222.377 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: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2469.613976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.613976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.328092 (E_RNA) where: Base-Base interactions energy: -1777.433 where: short stacking energy: -745.909 Base-Backbone interact. energy: 0.343 local terms energy: -694.238600 where: bonds (distance) C4'-P energy: -113.909 bonds (distance) P-C4' energy: -119.148 flat angles C4'-P-C4' energy: -147.312 flat angles P-C4'-P energy: -95.600 tors. eta vs tors. theta energy: -218.270 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2394.076221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.076221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.817408 (E_RNA) where: Base-Base interactions energy: -1718.943 where: short stacking energy: -708.935 Base-Backbone interact. energy: -0.511 local terms energy: -677.363149 where: bonds (distance) C4'-P energy: -109.257 bonds (distance) P-C4' energy: -119.484 flat angles C4'-P-C4' energy: -149.776 flat angles P-C4'-P energy: -85.941 tors. eta vs tors. theta energy: -212.906 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2366.380015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.380015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.457696 (E_RNA) where: Base-Base interactions energy: -1692.639 where: short stacking energy: -696.920 Base-Backbone interact. energy: -0.997 local terms energy: -675.821737 where: bonds (distance) C4'-P energy: -129.811 bonds (distance) P-C4' energy: -116.390 flat angles C4'-P-C4' energy: -140.192 flat angles P-C4'-P energy: -87.584 tors. eta vs tors. theta energy: -201.844 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2313.678589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.678589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.710884 (E_RNA) where: Base-Base interactions energy: -1681.341 where: short stacking energy: -687.737 Base-Backbone interact. energy: -3.283 local terms energy: -633.087021 where: bonds (distance) C4'-P energy: -117.046 bonds (distance) P-C4' energy: -106.884 flat angles C4'-P-C4' energy: -135.998 flat angles P-C4'-P energy: -82.079 tors. eta vs tors. theta energy: -191.080 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2214.110729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.110729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.360238 (E_RNA) where: Base-Base interactions energy: -1592.580 where: short stacking energy: -644.181 Base-Backbone interact. energy: 0.260 local terms energy: -628.040647 where: bonds (distance) C4'-P energy: -111.460 bonds (distance) P-C4' energy: -108.140 flat angles C4'-P-C4' energy: -145.816 flat angles P-C4'-P energy: -85.357 tors. eta vs tors. theta energy: -177.269 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -2167.143612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.143612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.057144 (E_RNA) where: Base-Base interactions energy: -1601.217 where: short stacking energy: -664.830 Base-Backbone interact. energy: 1.032 local terms energy: -573.872178 where: bonds (distance) C4'-P energy: -86.832 bonds (distance) P-C4' energy: -114.054 flat angles C4'-P-C4' energy: -110.839 flat angles P-C4'-P energy: -78.609 tors. eta vs tors. theta energy: -183.537 Dist. restrs. and SS energy: 6.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -2076.428309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.428309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.553199 (E_RNA) where: Base-Base interactions energy: -1493.008 where: short stacking energy: -596.559 Base-Backbone interact. energy: 2.019 local terms energy: -591.564422 where: bonds (distance) C4'-P energy: -108.406 bonds (distance) P-C4' energy: -84.608 flat angles C4'-P-C4' energy: -135.683 flat angles P-C4'-P energy: -80.878 tors. eta vs tors. theta energy: -181.989 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -2086.875686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.875686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.799897 (E_RNA) where: Base-Base interactions energy: -1516.795 where: short stacking energy: -610.708 Base-Backbone interact. energy: -1.512 local terms energy: -574.492199 where: bonds (distance) C4'-P energy: -85.163 bonds (distance) P-C4' energy: -108.838 flat angles C4'-P-C4' energy: -117.631 flat angles P-C4'-P energy: -75.203 tors. eta vs tors. theta energy: -187.657 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2556.114639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.114639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.264461 (E_RNA) where: Base-Base interactions energy: -1851.843 where: short stacking energy: -763.271 Base-Backbone interact. energy: -0.515 local terms energy: -704.906545 where: bonds (distance) C4'-P energy: -119.531 bonds (distance) P-C4' energy: -131.329 flat angles C4'-P-C4' energy: -144.851 flat angles P-C4'-P energy: -100.346 tors. eta vs tors. theta energy: -208.850 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2532.346689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.346689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.961160 (E_RNA) where: Base-Base interactions energy: -1801.735 where: short stacking energy: -765.379 Base-Backbone interact. energy: 0.517 local terms energy: -733.743721 where: bonds (distance) C4'-P energy: -127.820 bonds (distance) P-C4' energy: -124.595 flat angles C4'-P-C4' energy: -154.467 flat angles P-C4'-P energy: -100.513 tors. eta vs tors. theta energy: -226.349 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: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2475.391206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.391206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.693164 (E_RNA) where: Base-Base interactions energy: -1770.081 where: short stacking energy: -741.963 Base-Backbone interact. energy: -1.504 local terms energy: -706.107640 where: bonds (distance) C4'-P energy: -114.963 bonds (distance) P-C4' energy: -124.429 flat angles C4'-P-C4' energy: -147.189 flat angles P-C4'-P energy: -97.824 tors. eta vs tors. theta energy: -221.702 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2388.464489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.464489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.213113 (E_RNA) where: Base-Base interactions energy: -1729.533 where: short stacking energy: -720.124 Base-Backbone interact. energy: 1.408 local terms energy: -663.088484 where: bonds (distance) C4'-P energy: -100.641 bonds (distance) P-C4' energy: -126.532 flat angles C4'-P-C4' energy: -139.572 flat angles P-C4'-P energy: -85.575 tors. eta vs tors. theta energy: -210.769 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2340.500474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.500474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.431392 (E_RNA) where: Base-Base interactions energy: -1681.399 where: short stacking energy: -695.920 Base-Backbone interact. energy: -1.382 local terms energy: -661.650396 where: bonds (distance) C4'-P energy: -125.686 bonds (distance) P-C4' energy: -109.928 flat angles C4'-P-C4' energy: -133.375 flat angles P-C4'-P energy: -92.971 tors. eta vs tors. theta energy: -199.690 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2313.210977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.210977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.061767 (E_RNA) where: Base-Base interactions energy: -1641.472 where: short stacking energy: -679.355 Base-Backbone interact. energy: 0.899 local terms energy: -677.488922 where: bonds (distance) C4'-P energy: -122.241 bonds (distance) P-C4' energy: -119.477 flat angles C4'-P-C4' energy: -142.014 flat angles P-C4'-P energy: -89.550 tors. eta vs tors. theta energy: -204.208 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: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2256.825028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.825028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.015225 (E_RNA) where: Base-Base interactions energy: -1608.496 where: short stacking energy: -666.860 Base-Backbone interact. energy: -2.798 local terms energy: -648.721804 where: bonds (distance) C4'-P energy: -114.326 bonds (distance) P-C4' energy: -99.453 flat angles C4'-P-C4' energy: -145.873 flat angles P-C4'-P energy: -85.856 tors. eta vs tors. theta energy: -203.214 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -2153.912536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.912536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.191758 (E_RNA) where: Base-Base interactions energy: -1529.934 where: short stacking energy: -606.554 Base-Backbone interact. energy: -0.662 local terms energy: -631.595495 where: bonds (distance) C4'-P energy: -116.740 bonds (distance) P-C4' energy: -125.532 flat angles C4'-P-C4' energy: -126.228 flat angles P-C4'-P energy: -87.756 tors. eta vs tors. theta energy: -175.339 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -2094.008803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.008803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.012485 (E_RNA) where: Base-Base interactions energy: -1503.165 where: short stacking energy: -597.506 Base-Backbone interact. energy: -2.944 local terms energy: -595.903141 where: bonds (distance) C4'-P energy: -102.872 bonds (distance) P-C4' energy: -100.278 flat angles C4'-P-C4' energy: -124.019 flat angles P-C4'-P energy: -78.847 tors. eta vs tors. theta energy: -189.888 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -2056.324310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.324310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.503170 (E_RNA) where: Base-Base interactions energy: -1501.504 where: short stacking energy: -609.534 Base-Backbone interact. energy: 6.481 local terms energy: -566.480136 where: bonds (distance) C4'-P energy: -91.533 bonds (distance) P-C4' energy: -86.820 flat angles C4'-P-C4' energy: -122.344 flat angles P-C4'-P energy: -84.646 tors. eta vs tors. theta energy: -181.138 Dist. restrs. and SS energy: 5.179 (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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2574.674918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.674918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.215370 (E_RNA) where: Base-Base interactions energy: -1872.084 where: short stacking energy: -759.559 Base-Backbone interact. energy: -1.563 local terms energy: -704.568673 where: bonds (distance) C4'-P energy: -116.767 bonds (distance) P-C4' energy: -129.749 flat angles C4'-P-C4' energy: -152.458 flat angles P-C4'-P energy: -94.219 tors. eta vs tors. theta energy: -211.375 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2531.687404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.687404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.844450 (E_RNA) where: Base-Base interactions energy: -1791.111 where: short stacking energy: -757.132 Base-Backbone interact. energy: -1.629 local terms energy: -742.104277 where: bonds (distance) C4'-P energy: -135.335 bonds (distance) P-C4' energy: -123.036 flat angles C4'-P-C4' energy: -152.925 flat angles P-C4'-P energy: -105.894 tors. eta vs tors. theta energy: -224.914 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: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2457.722086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.722086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.894985 (E_RNA) where: Base-Base interactions energy: -1765.568 where: short stacking energy: -733.249 Base-Backbone interact. energy: -3.002 local terms energy: -691.324989 where: bonds (distance) C4'-P energy: -113.799 bonds (distance) P-C4' energy: -121.697 flat angles C4'-P-C4' energy: -143.123 flat angles P-C4'-P energy: -102.984 tors. eta vs tors. theta energy: -209.721 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2411.595703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.595703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.586223 (E_RNA) where: Base-Base interactions energy: -1721.474 where: short stacking energy: -725.439 Base-Backbone interact. energy: -1.660 local terms energy: -691.451670 where: bonds (distance) C4'-P energy: -114.762 bonds (distance) P-C4' energy: -121.110 flat angles C4'-P-C4' energy: -141.304 flat angles P-C4'-P energy: -101.788 tors. eta vs tors. theta energy: -212.487 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2384.660877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.660877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.108127 (E_RNA) where: Base-Base interactions energy: -1705.389 where: short stacking energy: -703.119 Base-Backbone interact. energy: 1.447 local terms energy: -685.165648 where: bonds (distance) C4'-P energy: -124.170 bonds (distance) P-C4' energy: -112.541 flat angles C4'-P-C4' energy: -136.120 flat angles P-C4'-P energy: -102.690 tors. eta vs tors. theta energy: -209.645 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: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2311.825148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.825148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.348126 (E_RNA) where: Base-Base interactions energy: -1656.940 where: short stacking energy: -701.855 Base-Backbone interact. energy: -0.977 local terms energy: -660.431543 where: bonds (distance) C4'-P energy: -111.827 bonds (distance) P-C4' energy: -110.146 flat angles C4'-P-C4' energy: -146.067 flat angles P-C4'-P energy: -82.251 tors. eta vs tors. theta energy: -210.141 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2297.053079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.053079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.601626 (E_RNA) where: Base-Base interactions energy: -1634.065 where: short stacking energy: -699.170 Base-Backbone interact. energy: -2.054 local terms energy: -667.481982 where: bonds (distance) C4'-P energy: -100.770 bonds (distance) P-C4' energy: -115.145 flat angles C4'-P-C4' energy: -153.932 flat angles P-C4'-P energy: -90.891 tors. eta vs tors. theta energy: -206.744 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -2130.037603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.037603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.895347 (E_RNA) where: Base-Base interactions energy: -1535.165 where: short stacking energy: -619.555 Base-Backbone interact. energy: -5.314 local terms energy: -598.416160 where: bonds (distance) C4'-P energy: -90.389 bonds (distance) P-C4' energy: -103.999 flat angles C4'-P-C4' energy: -142.307 flat angles P-C4'-P energy: -77.930 tors. eta vs tors. theta energy: -183.792 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -2130.419863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.419863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.102565 (E_RNA) where: Base-Base interactions energy: -1555.036 where: short stacking energy: -641.479 Base-Backbone interact. energy: 3.596 local terms energy: -581.663275 where: bonds (distance) C4'-P energy: -88.487 bonds (distance) P-C4' energy: -102.896 flat angles C4'-P-C4' energy: -126.297 flat angles P-C4'-P energy: -84.864 tors. eta vs tors. theta energy: -179.119 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: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -2028.768431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.768431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.503134 (E_RNA) where: Base-Base interactions energy: -1472.749 where: short stacking energy: -584.243 Base-Backbone interact. energy: 1.552 local terms energy: -567.306108 where: bonds (distance) C4'-P energy: -111.717 bonds (distance) P-C4' energy: -113.108 flat angles C4'-P-C4' energy: -111.500 flat angles P-C4'-P energy: -61.940 tors. eta vs tors. theta energy: -169.042 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2589.493364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.493364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.759972 (E_RNA) where: Base-Base interactions energy: -1861.715 where: short stacking energy: -759.596 Base-Backbone interact. energy: -3.298 local terms energy: -726.746981 where: bonds (distance) C4'-P energy: -124.897 bonds (distance) P-C4' energy: -128.234 flat angles C4'-P-C4' energy: -157.653 flat angles P-C4'-P energy: -102.173 tors. eta vs tors. theta energy: -213.791 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2527.319301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.319301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.825291 (E_RNA) where: Base-Base interactions energy: -1832.419 where: short stacking energy: -766.803 Base-Backbone interact. energy: -2.933 local terms energy: -694.472756 where: bonds (distance) C4'-P energy: -123.543 bonds (distance) P-C4' energy: -112.404 flat angles C4'-P-C4' energy: -141.520 flat angles P-C4'-P energy: -98.783 tors. eta vs tors. theta energy: -218.223 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2462.069247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.069247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.976384 (E_RNA) where: Base-Base interactions energy: -1770.345 where: short stacking energy: -724.136 Base-Backbone interact. energy: -1.067 local terms energy: -694.564528 where: bonds (distance) C4'-P energy: -123.490 bonds (distance) P-C4' energy: -125.678 flat angles C4'-P-C4' energy: -145.556 flat angles P-C4'-P energy: -97.826 tors. eta vs tors. theta energy: -202.014 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2446.151258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.151258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.331587 (E_RNA) where: Base-Base interactions energy: -1766.646 where: short stacking energy: -743.505 Base-Backbone interact. energy: -1.863 local terms energy: -679.822812 where: bonds (distance) C4'-P energy: -112.914 bonds (distance) P-C4' energy: -123.344 flat angles C4'-P-C4' energy: -150.073 flat angles P-C4'-P energy: -85.761 tors. eta vs tors. theta energy: -207.730 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: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2352.603166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.603166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.984396 (E_RNA) where: Base-Base interactions energy: -1676.826 where: short stacking energy: -690.034 Base-Backbone interact. energy: 1.411 local terms energy: -680.568847 where: bonds (distance) C4'-P energy: -123.209 bonds (distance) P-C4' energy: -111.094 flat angles C4'-P-C4' energy: -139.237 flat angles P-C4'-P energy: -92.718 tors. eta vs tors. theta energy: -214.312 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2320.226649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.226649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.525023 (E_RNA) where: Base-Base interactions energy: -1658.436 where: short stacking energy: -679.125 Base-Backbone interact. energy: -2.027 local terms energy: -664.061665 where: bonds (distance) C4'-P energy: -98.132 bonds (distance) P-C4' energy: -127.534 flat angles C4'-P-C4' energy: -136.933 flat angles P-C4'-P energy: -101.389 tors. eta vs tors. theta energy: -200.074 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -2249.811361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.811361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.230624 (E_RNA) where: Base-Base interactions energy: -1620.811 where: short stacking energy: -659.578 Base-Backbone interact. energy: -1.413 local terms energy: -632.007269 where: bonds (distance) C4'-P energy: -97.388 bonds (distance) P-C4' energy: -97.316 flat angles C4'-P-C4' energy: -143.303 flat angles P-C4'-P energy: -82.256 tors. eta vs tors. theta energy: -211.744 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: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -2139.893315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.893315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.096386 (E_RNA) where: Base-Base interactions energy: -1545.340 where: short stacking energy: -615.142 Base-Backbone interact. energy: -2.484 local terms energy: -606.272192 where: bonds (distance) C4'-P energy: -110.976 bonds (distance) P-C4' energy: -115.164 flat angles C4'-P-C4' energy: -128.035 flat angles P-C4'-P energy: -71.920 tors. eta vs tors. theta energy: -180.177 Dist. restrs. and SS energy: 14.203 (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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -2123.282121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.282121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.867843 (E_RNA) where: Base-Base interactions energy: -1556.493 where: short stacking energy: -628.625 Base-Backbone interact. energy: -2.693 local terms energy: -568.681128 where: bonds (distance) C4'-P energy: -86.076 bonds (distance) P-C4' energy: -110.943 flat angles C4'-P-C4' energy: -111.266 flat angles P-C4'-P energy: -71.396 tors. eta vs tors. theta energy: -188.999 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -2075.861848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.861848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.696848 (E_RNA) where: Base-Base interactions energy: -1511.075 where: short stacking energy: -619.640 Base-Backbone interact. energy: -3.309 local terms energy: -571.312736 where: bonds (distance) C4'-P energy: -94.074 bonds (distance) P-C4' energy: -110.220 flat angles C4'-P-C4' energy: -113.726 flat angles P-C4'-P energy: -65.731 tors. eta vs tors. theta energy: -187.561 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2566.027711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.027711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.071703 (E_RNA) where: Base-Base interactions energy: -1835.974 where: short stacking energy: -758.950 Base-Backbone interact. energy: -0.235 local terms energy: -730.862539 where: bonds (distance) C4'-P energy: -126.554 bonds (distance) P-C4' energy: -130.561 flat angles C4'-P-C4' energy: -157.232 flat angles P-C4'-P energy: -102.202 tors. eta vs tors. theta energy: -214.313 Dist. restrs. and SS energy: 1.044 (S_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: 296 Temperature: 0.950000 Total energy: -2520.384830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.384830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.560615 (E_RNA) where: Base-Base interactions energy: -1811.006 where: short stacking energy: -763.048 Base-Backbone interact. energy: 0.490 local terms energy: -713.044614 where: bonds (distance) C4'-P energy: -135.969 bonds (distance) P-C4' energy: -129.546 flat angles C4'-P-C4' energy: -144.149 flat angles P-C4'-P energy: -87.691 tors. eta vs tors. theta energy: -215.690 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2486.290415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.290415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.167439 (E_RNA) where: Base-Base interactions energy: -1795.109 where: short stacking energy: -734.712 Base-Backbone interact. energy: -0.573 local terms energy: -693.485298 where: bonds (distance) C4'-P energy: -106.716 bonds (distance) P-C4' energy: -138.824 flat angles C4'-P-C4' energy: -140.637 flat angles P-C4'-P energy: -84.482 tors. eta vs tors. theta energy: -222.826 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2412.352165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.352165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.294410 (E_RNA) where: Base-Base interactions energy: -1726.485 where: short stacking energy: -712.928 Base-Backbone interact. energy: -1.325 local terms energy: -687.484718 where: bonds (distance) C4'-P energy: -113.993 bonds (distance) P-C4' energy: -125.554 flat angles C4'-P-C4' energy: -138.557 flat angles P-C4'-P energy: -97.088 tors. eta vs tors. theta energy: -212.294 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2371.642916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.642916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.640032 (E_RNA) where: Base-Base interactions energy: -1697.992 where: short stacking energy: -709.527 Base-Backbone interact. energy: -2.269 local terms energy: -674.378327 where: bonds (distance) C4'-P energy: -105.462 bonds (distance) P-C4' energy: -117.277 flat angles C4'-P-C4' energy: -157.153 flat angles P-C4'-P energy: -86.764 tors. eta vs tors. theta energy: -207.722 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2305.378964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.378964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.631805 (E_RNA) where: Base-Base interactions energy: -1628.948 where: short stacking energy: -697.939 Base-Backbone interact. energy: 0.116 local terms energy: -678.799963 where: bonds (distance) C4'-P energy: -107.012 bonds (distance) P-C4' energy: -129.772 flat angles C4'-P-C4' energy: -143.490 flat angles P-C4'-P energy: -89.076 tors. eta vs tors. theta energy: -209.449 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2260.570099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.570099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.659869 (E_RNA) where: Base-Base interactions energy: -1658.641 where: short stacking energy: -671.846 Base-Backbone interact. energy: -1.006 local terms energy: -606.012021 where: bonds (distance) C4'-P energy: -100.024 bonds (distance) P-C4' energy: -109.065 flat angles C4'-P-C4' energy: -128.377 flat angles P-C4'-P energy: -73.221 tors. eta vs tors. theta energy: -195.325 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -2159.736394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.736394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.951531 (E_RNA) where: Base-Base interactions energy: -1537.173 where: short stacking energy: -625.309 Base-Backbone interact. energy: -2.368 local terms energy: -625.409927 where: bonds (distance) C4'-P energy: -123.438 bonds (distance) P-C4' energy: -103.491 flat angles C4'-P-C4' energy: -127.842 flat angles P-C4'-P energy: -87.055 tors. eta vs tors. theta energy: -183.584 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -2120.206409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.206409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.529711 (E_RNA) where: Base-Base interactions energy: -1540.065 where: short stacking energy: -625.127 Base-Backbone interact. energy: -2.278 local terms energy: -583.187424 where: bonds (distance) C4'-P energy: -116.849 bonds (distance) P-C4' energy: -98.290 flat angles C4'-P-C4' energy: -123.865 flat angles P-C4'-P energy: -62.455 tors. eta vs tors. theta energy: -181.727 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -2020.765468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.765468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.542205 (E_RNA) where: Base-Base interactions energy: -1471.833 where: short stacking energy: -577.050 Base-Backbone interact. energy: -1.881 local terms energy: -551.828135 where: bonds (distance) C4'-P energy: -87.110 bonds (distance) P-C4' energy: -111.687 flat angles C4'-P-C4' energy: -123.004 flat angles P-C4'-P energy: -59.162 tors. eta vs tors. theta energy: -170.864 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2560.456028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.456028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.730535 (E_RNA) where: Base-Base interactions energy: -1824.485 where: short stacking energy: -751.460 Base-Backbone interact. energy: -3.632 local terms energy: -734.614235 where: bonds (distance) C4'-P energy: -132.111 bonds (distance) P-C4' energy: -132.428 flat angles C4'-P-C4' energy: -154.528 flat angles P-C4'-P energy: -100.951 tors. eta vs tors. theta energy: -214.597 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: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2520.021075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.021075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.836407 (E_RNA) where: Base-Base interactions energy: -1807.411 where: short stacking energy: -749.001 Base-Backbone interact. energy: -2.137 local terms energy: -716.288089 where: bonds (distance) C4'-P energy: -119.820 bonds (distance) P-C4' energy: -131.450 flat angles C4'-P-C4' energy: -147.253 flat angles P-C4'-P energy: -102.492 tors. eta vs tors. theta energy: -215.273 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: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2479.876998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.876998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.436534 (E_RNA) where: Base-Base interactions energy: -1791.928 where: short stacking energy: -741.283 Base-Backbone interact. energy: -3.247 local terms energy: -688.261735 where: bonds (distance) C4'-P energy: -109.377 bonds (distance) P-C4' energy: -110.544 flat angles C4'-P-C4' energy: -151.588 flat angles P-C4'-P energy: -103.798 tors. eta vs tors. theta energy: -212.955 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: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2402.430922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.430922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.485082 (E_RNA) where: Base-Base interactions energy: -1735.806 where: short stacking energy: -704.104 Base-Backbone interact. energy: 0.133 local terms energy: -670.812368 where: bonds (distance) C4'-P energy: -116.304 bonds (distance) P-C4' energy: -118.658 flat angles C4'-P-C4' energy: -150.316 flat angles P-C4'-P energy: -79.271 tors. eta vs tors. theta energy: -206.263 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: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2385.538136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.538136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.480320 (E_RNA) where: Base-Base interactions energy: -1694.529 where: short stacking energy: -703.773 Base-Backbone interact. energy: -1.100 local terms energy: -693.851279 where: bonds (distance) C4'-P energy: -131.404 bonds (distance) P-C4' energy: -122.320 flat angles C4'-P-C4' energy: -140.156 flat angles P-C4'-P energy: -91.111 tors. eta vs tors. theta energy: -208.860 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2280.478944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.478944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.681647 (E_RNA) where: Base-Base interactions energy: -1623.512 where: short stacking energy: -657.821 Base-Backbone interact. energy: -3.813 local terms energy: -657.356720 where: bonds (distance) C4'-P energy: -113.334 bonds (distance) P-C4' energy: -110.300 flat angles C4'-P-C4' energy: -144.641 flat angles P-C4'-P energy: -93.622 tors. eta vs tors. theta energy: -195.459 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: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2244.229871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.229871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.722897 (E_RNA) where: Base-Base interactions energy: -1600.138 where: short stacking energy: -662.855 Base-Backbone interact. energy: -1.478 local terms energy: -648.106719 where: bonds (distance) C4'-P energy: -97.304 bonds (distance) P-C4' energy: -135.358 flat angles C4'-P-C4' energy: -131.565 flat angles P-C4'-P energy: -87.575 tors. eta vs tors. theta energy: -196.305 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -2165.954582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.954582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.860623 (E_RNA) where: Base-Base interactions energy: -1563.266 where: short stacking energy: -621.239 Base-Backbone interact. energy: 1.251 local terms energy: -605.845518 where: bonds (distance) C4'-P energy: -115.196 bonds (distance) P-C4' energy: -95.355 flat angles C4'-P-C4' energy: -124.143 flat angles P-C4'-P energy: -89.351 tors. eta vs tors. theta energy: -181.800 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: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -2130.259337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.259337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.652651 (E_RNA) where: Base-Base interactions energy: -1548.369 where: short stacking energy: -608.128 Base-Backbone interact. energy: 4.028 local terms energy: -590.310858 where: bonds (distance) C4'-P energy: -111.534 bonds (distance) P-C4' energy: -105.808 flat angles C4'-P-C4' energy: -119.993 flat angles P-C4'-P energy: -70.794 tors. eta vs tors. theta energy: -182.183 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: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -2045.254548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.254548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.011886 (E_RNA) where: Base-Base interactions energy: -1486.913 where: short stacking energy: -626.596 Base-Backbone interact. energy: 0.073 local terms energy: -562.171337 where: bonds (distance) C4'-P energy: -89.694 bonds (distance) P-C4' energy: -98.104 flat angles C4'-P-C4' energy: -127.959 flat angles P-C4'-P energy: -67.468 tors. eta vs tors. theta energy: -178.946 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: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2564.360697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.360697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.348278 (E_RNA) where: Base-Base interactions energy: -1850.193 where: short stacking energy: -762.755 Base-Backbone interact. energy: 2.291 local terms energy: -718.446479 where: bonds (distance) C4'-P energy: -118.298 bonds (distance) P-C4' energy: -132.309 flat angles C4'-P-C4' energy: -147.590 flat angles P-C4'-P energy: -102.120 tors. eta vs tors. theta energy: -218.130 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2531.014357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.014357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.503486 (E_RNA) where: Base-Base interactions energy: -1809.896 where: short stacking energy: -755.477 Base-Backbone interact. energy: 0.038 local terms energy: -723.645059 where: bonds (distance) C4'-P energy: -117.438 bonds (distance) P-C4' energy: -141.019 flat angles C4'-P-C4' energy: -151.379 flat angles P-C4'-P energy: -99.712 tors. eta vs tors. theta energy: -214.097 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: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2500.746862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.746862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.961569 (E_RNA) where: Base-Base interactions energy: -1781.211 where: short stacking energy: -739.836 Base-Backbone interact. energy: 0.410 local terms energy: -721.159825 where: bonds (distance) C4'-P energy: -130.129 bonds (distance) P-C4' energy: -127.458 flat angles C4'-P-C4' energy: -146.590 flat angles P-C4'-P energy: -106.180 tors. eta vs tors. theta energy: -210.802 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2384.246917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.246917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.825217 (E_RNA) where: Base-Base interactions energy: -1718.174 where: short stacking energy: -689.200 Base-Backbone interact. energy: -3.530 local terms energy: -665.121111 where: bonds (distance) C4'-P energy: -111.980 bonds (distance) P-C4' energy: -112.450 flat angles C4'-P-C4' energy: -136.452 flat angles P-C4'-P energy: -100.478 tors. eta vs tors. theta energy: -203.762 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2378.599795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.599795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.733578 (E_RNA) where: Base-Base interactions energy: -1710.891 where: short stacking energy: -706.044 Base-Backbone interact. energy: -2.628 local terms energy: -667.214724 where: bonds (distance) C4'-P energy: -113.214 bonds (distance) P-C4' energy: -93.029 flat angles C4'-P-C4' energy: -148.420 flat angles P-C4'-P energy: -98.763 tors. eta vs tors. theta energy: -213.788 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2282.298529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.298529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.409247 (E_RNA) where: Base-Base interactions energy: -1656.436 where: short stacking energy: -690.552 Base-Backbone interact. energy: 0.267 local terms energy: -630.240672 where: bonds (distance) C4'-P energy: -89.733 bonds (distance) P-C4' energy: -117.942 flat angles C4'-P-C4' energy: -141.813 flat angles P-C4'-P energy: -76.065 tors. eta vs tors. theta energy: -204.687 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2216.416585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.416585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.917886 (E_RNA) where: Base-Base interactions energy: -1596.298 where: short stacking energy: -643.973 Base-Backbone interact. energy: -1.651 local terms energy: -622.969100 where: bonds (distance) C4'-P energy: -109.453 bonds (distance) P-C4' energy: -111.880 flat angles C4'-P-C4' energy: -124.684 flat angles P-C4'-P energy: -80.451 tors. eta vs tors. theta energy: -196.500 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: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -2183.531370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.531370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.682508 (E_RNA) where: Base-Base interactions energy: -1612.816 where: short stacking energy: -652.112 Base-Backbone interact. energy: 7.159 local terms energy: -582.025714 where: bonds (distance) C4'-P energy: -102.281 bonds (distance) P-C4' energy: -94.995 flat angles C4'-P-C4' energy: -121.182 flat angles P-C4'-P energy: -77.387 tors. eta vs tors. theta energy: -186.181 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: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -2119.433124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.433124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.945675 (E_RNA) where: Base-Base interactions energy: -1540.840 where: short stacking energy: -616.670 Base-Backbone interact. energy: -1.145 local terms energy: -582.960091 where: bonds (distance) C4'-P energy: -102.941 bonds (distance) P-C4' energy: -109.370 flat angles C4'-P-C4' energy: -126.953 flat angles P-C4'-P energy: -61.766 tors. eta vs tors. theta energy: -181.930 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -2040.504708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.504708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.214788 (E_RNA) where: Base-Base interactions energy: -1471.681 where: short stacking energy: -607.736 Base-Backbone interact. energy: 0.846 local terms energy: -582.380255 where: bonds (distance) C4'-P energy: -101.988 bonds (distance) P-C4' energy: -85.703 flat angles C4'-P-C4' energy: -129.483 flat angles P-C4'-P energy: -97.492 tors. eta vs tors. theta energy: -167.714 Dist. restrs. and SS energy: 12.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2566.092754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.092754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.291064 (E_RNA) where: Base-Base interactions energy: -1858.290 where: short stacking energy: -755.796 Base-Backbone interact. energy: -1.101 local terms energy: -707.900001 where: bonds (distance) C4'-P energy: -117.357 bonds (distance) P-C4' energy: -119.667 flat angles C4'-P-C4' energy: -156.112 flat angles P-C4'-P energy: -100.671 tors. eta vs tors. theta energy: -214.092 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2540.729141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.729141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.558799 (E_RNA) where: Base-Base interactions energy: -1808.677 where: short stacking energy: -753.805 Base-Backbone interact. energy: -2.225 local terms energy: -732.656760 where: bonds (distance) C4'-P energy: -142.974 bonds (distance) P-C4' energy: -109.814 flat angles C4'-P-C4' energy: -156.013 flat angles P-C4'-P energy: -103.157 tors. eta vs tors. theta energy: -220.699 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: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2473.640500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.640500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.195765 (E_RNA) where: Base-Base interactions energy: -1774.271 where: short stacking energy: -744.039 Base-Backbone interact. energy: -2.402 local terms energy: -700.523413 where: bonds (distance) C4'-P energy: -123.212 bonds (distance) P-C4' energy: -119.756 flat angles C4'-P-C4' energy: -153.743 flat angles P-C4'-P energy: -94.575 tors. eta vs tors. theta energy: -209.238 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2403.731062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.731062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.411744 (E_RNA) where: Base-Base interactions energy: -1724.228 where: short stacking energy: -705.794 Base-Backbone interact. energy: -1.460 local terms energy: -680.723260 where: bonds (distance) C4'-P energy: -109.947 bonds (distance) P-C4' energy: -113.071 flat angles C4'-P-C4' energy: -147.865 flat angles P-C4'-P energy: -103.830 tors. eta vs tors. theta energy: -206.010 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: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2320.734185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.734185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.631710 (E_RNA) where: Base-Base interactions energy: -1674.630 where: short stacking energy: -661.909 Base-Backbone interact. energy: 0.131 local terms energy: -651.132722 where: bonds (distance) C4'-P energy: -104.920 bonds (distance) P-C4' energy: -135.210 flat angles C4'-P-C4' energy: -139.504 flat angles P-C4'-P energy: -69.292 tors. eta vs tors. theta energy: -202.208 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: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2298.124160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.124160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.778144 (E_RNA) where: Base-Base interactions energy: -1660.786 where: short stacking energy: -697.686 Base-Backbone interact. energy: 0.030 local terms energy: -641.022347 where: bonds (distance) C4'-P energy: -86.961 bonds (distance) P-C4' energy: -107.326 flat angles C4'-P-C4' energy: -148.593 flat angles P-C4'-P energy: -94.381 tors. eta vs tors. theta energy: -203.761 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2215.064580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.064580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.795426 (E_RNA) where: Base-Base interactions energy: -1618.495 where: short stacking energy: -662.944 Base-Backbone interact. energy: -3.249 local terms energy: -598.051770 where: bonds (distance) C4'-P energy: -120.227 bonds (distance) P-C4' energy: -96.125 flat angles C4'-P-C4' energy: -120.909 flat angles P-C4'-P energy: -80.323 tors. eta vs tors. theta energy: -180.468 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: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -2214.857031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.857031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.947186 (E_RNA) where: Base-Base interactions energy: -1597.312 where: short stacking energy: -676.012 Base-Backbone interact. energy: -2.290 local terms energy: -619.345505 where: bonds (distance) C4'-P energy: -104.993 bonds (distance) P-C4' energy: -99.323 flat angles C4'-P-C4' energy: -137.140 flat angles P-C4'-P energy: -85.366 tors. eta vs tors. theta energy: -192.524 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: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -2083.849149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.849149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.348399 (E_RNA) where: Base-Base interactions energy: -1519.734 where: short stacking energy: -599.070 Base-Backbone interact. energy: 0.749 local terms energy: -570.362843 where: bonds (distance) C4'-P energy: -82.346 bonds (distance) P-C4' energy: -109.994 flat angles C4'-P-C4' energy: -121.844 flat angles P-C4'-P energy: -83.745 tors. eta vs tors. theta energy: -172.434 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -2037.448656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.448656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.712903 (E_RNA) where: Base-Base interactions energy: -1509.558 where: short stacking energy: -599.004 Base-Backbone interact. energy: -2.626 local terms energy: -532.528520 where: bonds (distance) C4'-P energy: -94.920 bonds (distance) P-C4' energy: -78.328 flat angles C4'-P-C4' energy: -122.767 flat angles P-C4'-P energy: -69.256 tors. eta vs tors. theta energy: -167.257 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: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2577.594983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.594983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.435739 (E_RNA) where: Base-Base interactions energy: -1852.289 where: short stacking energy: -762.252 Base-Backbone interact. energy: -4.302 local terms energy: -721.844290 where: bonds (distance) C4'-P energy: -119.699 bonds (distance) P-C4' energy: -128.523 flat angles C4'-P-C4' energy: -155.141 flat angles P-C4'-P energy: -104.783 tors. eta vs tors. theta energy: -213.699 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2540.047722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.047722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.108838 (E_RNA) where: Base-Base interactions energy: -1797.509 where: short stacking energy: -733.596 Base-Backbone interact. energy: 0.637 local terms energy: -746.236315 where: bonds (distance) C4'-P energy: -128.133 bonds (distance) P-C4' energy: -132.216 flat angles C4'-P-C4' energy: -149.729 flat angles P-C4'-P energy: -116.210 tors. eta vs tors. theta energy: -219.948 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2461.086736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.086736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.975434 (E_RNA) where: Base-Base interactions energy: -1778.948 where: short stacking energy: -733.678 Base-Backbone interact. energy: 2.290 local terms energy: -687.317534 where: bonds (distance) C4'-P energy: -131.303 bonds (distance) P-C4' energy: -113.934 flat angles C4'-P-C4' energy: -139.079 flat angles P-C4'-P energy: -91.570 tors. eta vs tors. theta energy: -211.432 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: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2428.327430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.327430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.251035 (E_RNA) where: Base-Base interactions energy: -1738.588 where: short stacking energy: -718.822 Base-Backbone interact. energy: -2.793 local terms energy: -690.869902 where: bonds (distance) C4'-P energy: -125.743 bonds (distance) P-C4' energy: -118.534 flat angles C4'-P-C4' energy: -141.580 flat angles P-C4'-P energy: -92.453 tors. eta vs tors. theta energy: -212.560 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: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2357.242512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.242512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.879934 (E_RNA) where: Base-Base interactions energy: -1685.149 where: short stacking energy: -710.567 Base-Backbone interact. energy: -2.042 local terms energy: -671.689250 where: bonds (distance) C4'-P energy: -107.767 bonds (distance) P-C4' energy: -113.049 flat angles C4'-P-C4' energy: -143.154 flat angles P-C4'-P energy: -107.920 tors. eta vs tors. theta energy: -199.799 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2264.747672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.747672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.806221 (E_RNA) where: Base-Base interactions energy: -1664.254 where: short stacking energy: -669.149 Base-Backbone interact. energy: -2.183 local terms energy: -602.369342 where: bonds (distance) C4'-P energy: -80.914 bonds (distance) P-C4' energy: -102.580 flat angles C4'-P-C4' energy: -137.326 flat angles P-C4'-P energy: -84.964 tors. eta vs tors. theta energy: -196.585 Dist. restrs. and SS energy: 4.059 (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: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2210.110531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.110531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.528138 (E_RNA) where: Base-Base interactions energy: -1591.440 where: short stacking energy: -634.251 Base-Backbone interact. energy: -2.822 local terms energy: -624.266458 where: bonds (distance) C4'-P energy: -102.225 bonds (distance) P-C4' energy: -99.919 flat angles C4'-P-C4' energy: -142.114 flat angles P-C4'-P energy: -87.561 tors. eta vs tors. theta energy: -192.446 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: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -2172.071394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.071394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.624813 (E_RNA) where: Base-Base interactions energy: -1577.256 where: short stacking energy: -637.298 Base-Backbone interact. energy: 0.404 local terms energy: -600.773555 where: bonds (distance) C4'-P energy: -103.641 bonds (distance) P-C4' energy: -92.902 flat angles C4'-P-C4' energy: -134.430 flat angles P-C4'-P energy: -77.446 tors. eta vs tors. theta energy: -192.353 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -2105.636287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.636287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.969559 (E_RNA) where: Base-Base interactions energy: -1532.820 where: short stacking energy: -615.820 Base-Backbone interact. energy: 1.681 local terms energy: -580.830851 where: bonds (distance) C4'-P energy: -98.889 bonds (distance) P-C4' energy: -92.115 flat angles C4'-P-C4' energy: -113.653 flat angles P-C4'-P energy: -87.961 tors. eta vs tors. theta energy: -188.213 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -2010.659905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.659905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.225135 (E_RNA) where: Base-Base interactions energy: -1485.410 where: short stacking energy: -589.428 Base-Backbone interact. energy: -2.246 local terms energy: -526.569219 where: bonds (distance) C4'-P energy: -84.516 bonds (distance) P-C4' energy: -98.548 flat angles C4'-P-C4' energy: -113.755 flat angles P-C4'-P energy: -68.199 tors. eta vs tors. theta energy: -161.552 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2571.477057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.477057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.522970 (E_RNA) where: Base-Base interactions energy: -1833.390 where: short stacking energy: -765.036 Base-Backbone interact. energy: -1.468 local terms energy: -738.664618 where: bonds (distance) C4'-P energy: -130.092 bonds (distance) P-C4' energy: -141.602 flat angles C4'-P-C4' energy: -150.584 flat angles P-C4'-P energy: -100.167 tors. eta vs tors. theta energy: -216.221 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2554.902607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.902607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.777056 (E_RNA) where: Base-Base interactions energy: -1838.635 where: short stacking energy: -753.799 Base-Backbone interact. energy: 4.276 local terms energy: -723.418164 where: bonds (distance) C4'-P energy: -117.368 bonds (distance) P-C4' energy: -135.728 flat angles C4'-P-C4' energy: -161.379 flat angles P-C4'-P energy: -94.501 tors. eta vs tors. theta energy: -214.442 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: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2487.644772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.644772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.881072 (E_RNA) where: Base-Base interactions energy: -1787.447 where: short stacking energy: -751.620 Base-Backbone interact. energy: -4.417 local terms energy: -700.017257 where: bonds (distance) C4'-P energy: -116.385 bonds (distance) P-C4' energy: -124.076 flat angles C4'-P-C4' energy: -146.196 flat angles P-C4'-P energy: -101.873 tors. eta vs tors. theta energy: -211.487 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: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2429.671293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.671293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.126618 (E_RNA) where: Base-Base interactions energy: -1737.368 where: short stacking energy: -700.315 Base-Backbone interact. energy: -1.724 local terms energy: -694.034564 where: bonds (distance) C4'-P energy: -133.346 bonds (distance) P-C4' energy: -135.737 flat angles C4'-P-C4' energy: -136.767 flat angles P-C4'-P energy: -90.339 tors. eta vs tors. theta energy: -197.846 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2350.768137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.768137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.282752 (E_RNA) where: Base-Base interactions energy: -1697.855 where: short stacking energy: -714.024 Base-Backbone interact. energy: -1.199 local terms energy: -655.229254 where: bonds (distance) C4'-P energy: -111.905 bonds (distance) P-C4' energy: -94.053 flat angles C4'-P-C4' energy: -143.472 flat angles P-C4'-P energy: -94.819 tors. eta vs tors. theta energy: -210.980 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: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2295.251196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.251196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.530084 (E_RNA) where: Base-Base interactions energy: -1654.928 where: short stacking energy: -680.606 Base-Backbone interact. energy: 3.844 local terms energy: -648.446317 where: bonds (distance) C4'-P energy: -111.339 bonds (distance) P-C4' energy: -107.400 flat angles C4'-P-C4' energy: -143.041 flat angles P-C4'-P energy: -82.744 tors. eta vs tors. theta energy: -203.922 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: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2230.284416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.284416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.083783 (E_RNA) where: Base-Base interactions energy: -1629.334 where: short stacking energy: -641.345 Base-Backbone interact. energy: -1.467 local terms energy: -603.283153 where: bonds (distance) C4'-P energy: -111.313 bonds (distance) P-C4' energy: -82.728 flat angles C4'-P-C4' energy: -131.877 flat angles P-C4'-P energy: -79.582 tors. eta vs tors. theta energy: -197.782 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: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -2198.431862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.431862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.102838 (E_RNA) where: Base-Base interactions energy: -1574.913 where: short stacking energy: -635.803 Base-Backbone interact. energy: -1.224 local terms energy: -625.966494 where: bonds (distance) C4'-P energy: -113.871 bonds (distance) P-C4' energy: -110.360 flat angles C4'-P-C4' energy: -128.465 flat angles P-C4'-P energy: -80.790 tors. eta vs tors. theta energy: -192.481 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -2132.408097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.408097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.946509 (E_RNA) where: Base-Base interactions energy: -1544.560 where: short stacking energy: -624.083 Base-Backbone interact. energy: 1.436 local terms energy: -595.821973 where: bonds (distance) C4'-P energy: -92.272 bonds (distance) P-C4' energy: -107.562 flat angles C4'-P-C4' energy: -128.454 flat angles P-C4'-P energy: -78.956 tors. eta vs tors. theta energy: -188.578 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -2012.829990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.829990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.040171 (E_RNA) where: Base-Base interactions energy: -1456.643 where: short stacking energy: -590.466 Base-Backbone interact. energy: -0.516 local terms energy: -561.881182 where: bonds (distance) C4'-P energy: -89.298 bonds (distance) P-C4' energy: -115.982 flat angles C4'-P-C4' energy: -121.931 flat angles P-C4'-P energy: -63.391 tors. eta vs tors. theta energy: -171.279 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2579.711770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.711770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.143461 (E_RNA) where: Base-Base interactions energy: -1849.022 where: short stacking energy: -768.988 Base-Backbone interact. energy: -2.749 local terms energy: -731.372716 where: bonds (distance) C4'-P energy: -132.742 bonds (distance) P-C4' energy: -123.408 flat angles C4'-P-C4' energy: -157.703 flat angles P-C4'-P energy: -98.297 tors. eta vs tors. theta energy: -219.222 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2522.252099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.252099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.227664 (E_RNA) where: Base-Base interactions energy: -1810.195 where: short stacking energy: -740.420 Base-Backbone interact. energy: -3.370 local terms energy: -710.662095 where: bonds (distance) C4'-P energy: -116.633 bonds (distance) P-C4' energy: -129.728 flat angles C4'-P-C4' energy: -150.759 flat angles P-C4'-P energy: -97.457 tors. eta vs tors. theta energy: -216.085 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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2481.284045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.284045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.359950 (E_RNA) where: Base-Base interactions energy: -1764.987 where: short stacking energy: -743.694 Base-Backbone interact. energy: -0.586 local terms energy: -718.786285 where: bonds (distance) C4'-P energy: -122.817 bonds (distance) P-C4' energy: -127.022 flat angles C4'-P-C4' energy: -150.681 flat angles P-C4'-P energy: -93.778 tors. eta vs tors. theta energy: -224.489 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: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2412.590078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.590078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.841372 (E_RNA) where: Base-Base interactions energy: -1745.136 where: short stacking energy: -706.425 Base-Backbone interact. energy: -3.359 local terms energy: -668.347103 where: bonds (distance) C4'-P energy: -118.858 bonds (distance) P-C4' energy: -105.649 flat angles C4'-P-C4' energy: -147.311 flat angles P-C4'-P energy: -98.633 tors. eta vs tors. theta energy: -197.895 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: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2333.720765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.720765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.237504 (E_RNA) where: Base-Base interactions energy: -1698.359 where: short stacking energy: -691.211 Base-Backbone interact. energy: -4.472 local terms energy: -632.406013 where: bonds (distance) C4'-P energy: -122.087 bonds (distance) P-C4' energy: -111.064 flat angles C4'-P-C4' energy: -131.252 flat angles P-C4'-P energy: -78.377 tors. eta vs tors. theta energy: -189.626 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2332.154276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.154276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.016500 (E_RNA) where: Base-Base interactions energy: -1705.656 where: short stacking energy: -685.275 Base-Backbone interact. energy: 1.449 local terms energy: -632.809285 where: bonds (distance) C4'-P energy: -118.790 bonds (distance) P-C4' energy: -100.366 flat angles C4'-P-C4' energy: -140.289 flat angles P-C4'-P energy: -72.026 tors. eta vs tors. theta energy: -201.339 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2261.921549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.921549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.094928 (E_RNA) where: Base-Base interactions energy: -1632.797 where: short stacking energy: -655.658 Base-Backbone interact. energy: -3.430 local terms energy: -634.867384 where: bonds (distance) C4'-P energy: -101.137 bonds (distance) P-C4' energy: -123.315 flat angles C4'-P-C4' energy: -137.394 flat angles P-C4'-P energy: -72.339 tors. eta vs tors. theta energy: -200.683 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -2148.730840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.730840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.345490 (E_RNA) where: Base-Base interactions energy: -1575.381 where: short stacking energy: -645.810 Base-Backbone interact. energy: 7.388 local terms energy: -584.352278 where: bonds (distance) C4'-P energy: -92.223 bonds (distance) P-C4' energy: -97.252 flat angles C4'-P-C4' energy: -135.099 flat angles P-C4'-P energy: -74.337 tors. eta vs tors. theta energy: -185.441 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -2172.224380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.224380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.456716 (E_RNA) where: Base-Base interactions energy: -1566.255 where: short stacking energy: -622.362 Base-Backbone interact. energy: -2.424 local terms energy: -607.778133 where: bonds (distance) C4'-P energy: -85.516 bonds (distance) P-C4' energy: -114.341 flat angles C4'-P-C4' energy: -136.347 flat angles P-C4'-P energy: -81.093 tors. eta vs tors. theta energy: -190.481 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: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -2019.539981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.539981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.591480 (E_RNA) where: Base-Base interactions energy: -1441.451 where: short stacking energy: -575.897 Base-Backbone interact. energy: -0.545 local terms energy: -585.594929 where: bonds (distance) C4'-P energy: -106.438 bonds (distance) P-C4' energy: -98.484 flat angles C4'-P-C4' energy: -128.751 flat angles P-C4'-P energy: -79.311 tors. eta vs tors. theta energy: -172.611 Dist. restrs. and SS energy: 8.051 (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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2568.255765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.255765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.238762 (E_RNA) where: Base-Base interactions energy: -1852.892 where: short stacking energy: -748.088 Base-Backbone interact. energy: 0.932 local terms energy: -718.279560 where: bonds (distance) C4'-P energy: -123.860 bonds (distance) P-C4' energy: -131.708 flat angles C4'-P-C4' energy: -144.891 flat angles P-C4'-P energy: -103.513 tors. eta vs tors. theta energy: -214.308 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: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2515.863472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.863472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.027333 (E_RNA) where: Base-Base interactions energy: -1798.739 where: short stacking energy: -739.460 Base-Backbone interact. energy: -3.665 local terms energy: -715.623350 where: bonds (distance) C4'-P energy: -118.738 bonds (distance) P-C4' energy: -128.825 flat angles C4'-P-C4' energy: -152.876 flat angles P-C4'-P energy: -100.728 tors. eta vs tors. theta energy: -214.457 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2494.871828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.871828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.793244 (E_RNA) where: Base-Base interactions energy: -1781.882 where: short stacking energy: -739.109 Base-Backbone interact. energy: -2.309 local terms energy: -713.601419 where: bonds (distance) C4'-P energy: -138.915 bonds (distance) P-C4' energy: -129.054 flat angles C4'-P-C4' energy: -141.840 flat angles P-C4'-P energy: -88.641 tors. eta vs tors. theta energy: -215.152 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2415.802714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.802714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.278937 (E_RNA) where: Base-Base interactions energy: -1748.885 where: short stacking energy: -701.328 Base-Backbone interact. energy: -3.527 local terms energy: -667.866615 where: bonds (distance) C4'-P energy: -99.437 bonds (distance) P-C4' energy: -120.111 flat angles C4'-P-C4' energy: -147.260 flat angles P-C4'-P energy: -94.528 tors. eta vs tors. theta energy: -206.530 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: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2362.578043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.578043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.774030 (E_RNA) where: Base-Base interactions energy: -1705.069 where: short stacking energy: -700.156 Base-Backbone interact. energy: -1.899 local terms energy: -657.806026 where: bonds (distance) C4'-P energy: -112.112 bonds (distance) P-C4' energy: -110.896 flat angles C4'-P-C4' energy: -144.811 flat angles P-C4'-P energy: -90.838 tors. eta vs tors. theta energy: -199.149 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2300.504265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.504265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.959175 (E_RNA) where: Base-Base interactions energy: -1649.171 where: short stacking energy: -654.365 Base-Backbone interact. energy: 0.034 local terms energy: -653.821391 where: bonds (distance) C4'-P energy: -124.775 bonds (distance) P-C4' energy: -119.584 flat angles C4'-P-C4' energy: -133.365 flat angles P-C4'-P energy: -83.806 tors. eta vs tors. theta energy: -192.291 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2243.516490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.516490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.305592 (E_RNA) where: Base-Base interactions energy: -1644.273 where: short stacking energy: -667.963 Base-Backbone interact. energy: 6.468 local terms energy: -609.500643 where: bonds (distance) C4'-P energy: -103.555 bonds (distance) P-C4' energy: -115.790 flat angles C4'-P-C4' energy: -119.048 flat angles P-C4'-P energy: -82.628 tors. eta vs tors. theta energy: -188.479 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -2179.321934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.321934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.073567 (E_RNA) where: Base-Base interactions energy: -1565.939 where: short stacking energy: -651.626 Base-Backbone interact. energy: -2.576 local terms energy: -616.557948 where: bonds (distance) C4'-P energy: -104.030 bonds (distance) P-C4' energy: -112.850 flat angles C4'-P-C4' energy: -124.257 flat angles P-C4'-P energy: -86.981 tors. eta vs tors. theta energy: -188.439 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -2134.016026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.016026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.803268 (E_RNA) where: Base-Base interactions energy: -1551.397 where: short stacking energy: -616.860 Base-Backbone interact. energy: -0.026 local terms energy: -587.380864 where: bonds (distance) C4'-P energy: -90.043 bonds (distance) P-C4' energy: -103.510 flat angles C4'-P-C4' energy: -134.328 flat angles P-C4'-P energy: -82.938 tors. eta vs tors. theta energy: -176.562 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -2032.585404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.585404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.037075 (E_RNA) where: Base-Base interactions energy: -1462.607 where: short stacking energy: -602.539 Base-Backbone interact. energy: -1.174 local terms energy: -574.256191 where: bonds (distance) C4'-P energy: -87.140 bonds (distance) P-C4' energy: -102.297 flat angles C4'-P-C4' energy: -130.243 flat angles P-C4'-P energy: -72.493 tors. eta vs tors. theta energy: -182.084 Dist. restrs. and SS energy: 5.452 (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: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2552.528532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.528532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.252912 (E_RNA) where: Base-Base interactions energy: -1833.772 where: short stacking energy: -733.655 Base-Backbone interact. energy: -3.179 local terms energy: -718.302181 where: bonds (distance) C4'-P energy: -129.186 bonds (distance) P-C4' energy: -126.324 flat angles C4'-P-C4' energy: -141.739 flat angles P-C4'-P energy: -102.830 tors. eta vs tors. theta energy: -218.223 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2511.309181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.309181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.341915 (E_RNA) where: Base-Base interactions energy: -1820.191 where: short stacking energy: -746.327 Base-Backbone interact. energy: 0.796 local terms energy: -694.946705 where: bonds (distance) C4'-P energy: -104.100 bonds (distance) P-C4' energy: -114.246 flat angles C4'-P-C4' energy: -152.719 flat angles P-C4'-P energy: -104.724 tors. eta vs tors. theta energy: -219.158 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2461.616162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.616162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.678994 (E_RNA) where: Base-Base interactions energy: -1755.848 where: short stacking energy: -713.198 Base-Backbone interact. energy: -1.330 local terms energy: -708.500824 where: bonds (distance) C4'-P energy: -126.320 bonds (distance) P-C4' energy: -125.727 flat angles C4'-P-C4' energy: -146.003 flat angles P-C4'-P energy: -101.658 tors. eta vs tors. theta energy: -208.793 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: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2445.215007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.215007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.310386 (E_RNA) where: Base-Base interactions energy: -1755.910 where: short stacking energy: -728.094 Base-Backbone interact. energy: -1.894 local terms energy: -690.506657 where: bonds (distance) C4'-P energy: -119.514 bonds (distance) P-C4' energy: -117.347 flat angles C4'-P-C4' energy: -145.792 flat angles P-C4'-P energy: -96.314 tors. eta vs tors. theta energy: -211.539 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: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2359.820518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.820518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.406425 (E_RNA) where: Base-Base interactions energy: -1690.854 where: short stacking energy: -710.652 Base-Backbone interact. energy: -2.137 local terms energy: -671.414917 where: bonds (distance) C4'-P energy: -119.991 bonds (distance) P-C4' energy: -101.593 flat angles C4'-P-C4' energy: -136.798 flat angles P-C4'-P energy: -101.334 tors. eta vs tors. theta energy: -211.699 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2286.674021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.674021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.224944 (E_RNA) where: Base-Base interactions energy: -1680.623 where: short stacking energy: -673.630 Base-Backbone interact. energy: -1.530 local terms energy: -609.071581 where: bonds (distance) C4'-P energy: -87.491 bonds (distance) P-C4' energy: -112.528 flat angles C4'-P-C4' energy: -119.902 flat angles P-C4'-P energy: -95.401 tors. eta vs tors. theta energy: -193.750 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: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2246.914094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.914094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.669922 (E_RNA) where: Base-Base interactions energy: -1622.934 where: short stacking energy: -651.096 Base-Backbone interact. energy: -0.994 local terms energy: -627.741894 where: bonds (distance) C4'-P energy: -114.071 bonds (distance) P-C4' energy: -106.106 flat angles C4'-P-C4' energy: -128.714 flat angles P-C4'-P energy: -90.463 tors. eta vs tors. theta energy: -188.388 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: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -2202.642305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.642305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.824238 (E_RNA) where: Base-Base interactions energy: -1589.751 where: short stacking energy: -621.056 Base-Backbone interact. energy: -2.671 local terms energy: -616.401750 where: bonds (distance) C4'-P energy: -95.302 bonds (distance) P-C4' energy: -112.899 flat angles C4'-P-C4' energy: -134.538 flat angles P-C4'-P energy: -78.918 tors. eta vs tors. theta energy: -194.746 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -2134.076416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.076416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.651956 (E_RNA) where: Base-Base interactions energy: -1579.370 where: short stacking energy: -609.005 Base-Backbone interact. energy: -2.023 local terms energy: -557.259106 where: bonds (distance) C4'-P energy: -78.909 bonds (distance) P-C4' energy: -100.740 flat angles C4'-P-C4' energy: -110.976 flat angles P-C4'-P energy: -84.446 tors. eta vs tors. theta energy: -182.188 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -2078.848137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.848137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.183485 (E_RNA) where: Base-Base interactions energy: -1475.899 where: short stacking energy: -612.539 Base-Backbone interact. energy: -2.585 local terms energy: -607.700152 where: bonds (distance) C4'-P energy: -95.048 bonds (distance) P-C4' energy: -122.735 flat angles C4'-P-C4' energy: -129.955 flat angles P-C4'-P energy: -76.620 tors. eta vs tors. theta energy: -183.343 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2557.690655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.690655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.984122 (E_RNA) where: Base-Base interactions energy: -1827.951 where: short stacking energy: -765.363 Base-Backbone interact. energy: -6.347 local terms energy: -727.686116 where: bonds (distance) C4'-P energy: -119.328 bonds (distance) P-C4' energy: -131.731 flat angles C4'-P-C4' energy: -156.199 flat angles P-C4'-P energy: -95.312 tors. eta vs tors. theta energy: -225.116 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: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2539.983819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.983819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.695177 (E_RNA) where: Base-Base interactions energy: -1831.782 where: short stacking energy: -752.289 Base-Backbone interact. energy: -1.677 local terms energy: -709.236829 where: bonds (distance) C4'-P energy: -131.668 bonds (distance) P-C4' energy: -117.469 flat angles C4'-P-C4' energy: -139.153 flat angles P-C4'-P energy: -97.361 tors. eta vs tors. theta energy: -223.586 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: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2482.507325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.507325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.818766 (E_RNA) where: Base-Base interactions energy: -1734.026 where: short stacking energy: -722.922 Base-Backbone interact. energy: -3.320 local terms energy: -748.472580 where: bonds (distance) C4'-P energy: -126.321 bonds (distance) P-C4' energy: -135.316 flat angles C4'-P-C4' energy: -158.940 flat angles P-C4'-P energy: -107.120 tors. eta vs tors. theta energy: -220.775 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: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2420.458197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.458197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.683094 (E_RNA) where: Base-Base interactions energy: -1734.933 where: short stacking energy: -702.651 Base-Backbone interact. energy: 1.274 local terms energy: -692.024030 where: bonds (distance) C4'-P energy: -119.091 bonds (distance) P-C4' energy: -125.607 flat angles C4'-P-C4' energy: -130.430 flat angles P-C4'-P energy: -106.504 tors. eta vs tors. theta energy: -210.392 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2357.018575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.018575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.221246 (E_RNA) where: Base-Base interactions energy: -1696.282 where: short stacking energy: -700.312 Base-Backbone interact. energy: -2.046 local terms energy: -665.893116 where: bonds (distance) C4'-P energy: -116.516 bonds (distance) P-C4' energy: -110.551 flat angles C4'-P-C4' energy: -146.918 flat angles P-C4'-P energy: -79.421 tors. eta vs tors. theta energy: -212.488 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2258.008039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.008039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.445058 (E_RNA) where: Base-Base interactions energy: -1645.784 where: short stacking energy: -662.158 Base-Backbone interact. energy: -0.333 local terms energy: -615.327710 where: bonds (distance) C4'-P energy: -99.444 bonds (distance) P-C4' energy: -105.530 flat angles C4'-P-C4' energy: -129.268 flat angles P-C4'-P energy: -82.272 tors. eta vs tors. theta energy: -198.812 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: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2225.111629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.111629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.935512 (E_RNA) where: Base-Base interactions energy: -1588.394 where: short stacking energy: -653.648 Base-Backbone interact. energy: 1.030 local terms energy: -642.571232 where: bonds (distance) C4'-P energy: -106.832 bonds (distance) P-C4' energy: -120.247 flat angles C4'-P-C4' energy: -136.605 flat angles P-C4'-P energy: -87.624 tors. eta vs tors. theta energy: -191.263 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: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -2191.534079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.534079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.496452 (E_RNA) where: Base-Base interactions energy: -1584.500 where: short stacking energy: -662.012 Base-Backbone interact. energy: -2.057 local terms energy: -607.940222 where: bonds (distance) C4'-P energy: -97.047 bonds (distance) P-C4' energy: -113.825 flat angles C4'-P-C4' energy: -129.652 flat angles P-C4'-P energy: -69.888 tors. eta vs tors. theta energy: -197.529 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: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -2162.701696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.701696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.258110 (E_RNA) where: Base-Base interactions energy: -1576.631 where: short stacking energy: -622.280 Base-Backbone interact. energy: -3.199 local terms energy: -591.428699 where: bonds (distance) C4'-P energy: -108.261 bonds (distance) P-C4' energy: -115.336 flat angles C4'-P-C4' energy: -109.083 flat angles P-C4'-P energy: -70.088 tors. eta vs tors. theta energy: -188.660 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -2037.248536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.248536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.659084 (E_RNA) where: Base-Base interactions energy: -1435.169 where: short stacking energy: -574.710 Base-Backbone interact. energy: -1.783 local terms energy: -606.707018 where: bonds (distance) C4'-P energy: -102.935 bonds (distance) P-C4' energy: -104.576 flat angles C4'-P-C4' energy: -128.782 flat angles P-C4'-P energy: -89.522 tors. eta vs tors. theta energy: -180.892 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: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2549.711092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.711092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.974760 (E_RNA) where: Base-Base interactions energy: -1811.459 where: short stacking energy: -727.790 Base-Backbone interact. energy: -1.498 local terms energy: -739.017752 where: bonds (distance) C4'-P energy: -130.297 bonds (distance) P-C4' energy: -135.199 flat angles C4'-P-C4' energy: -156.548 flat angles P-C4'-P energy: -101.105 tors. eta vs tors. theta energy: -215.870 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2532.982152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.982152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.241620 (E_RNA) where: Base-Base interactions energy: -1795.808 where: short stacking energy: -748.895 Base-Backbone interact. energy: -1.449 local terms energy: -738.984347 where: bonds (distance) C4'-P energy: -123.417 bonds (distance) P-C4' energy: -146.652 flat angles C4'-P-C4' energy: -149.979 flat angles P-C4'-P energy: -94.574 tors. eta vs tors. theta energy: -224.362 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2459.514349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.514349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.032547 (E_RNA) where: Base-Base interactions energy: -1726.368 where: short stacking energy: -719.583 Base-Backbone interact. energy: -1.615 local terms energy: -736.049469 where: bonds (distance) C4'-P energy: -135.839 bonds (distance) P-C4' energy: -111.597 flat angles C4'-P-C4' energy: -158.551 flat angles P-C4'-P energy: -108.534 tors. eta vs tors. theta energy: -221.530 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: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2425.832223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.832223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.315658 (E_RNA) where: Base-Base interactions energy: -1722.762 where: short stacking energy: -718.046 Base-Backbone interact. energy: 1.776 local terms energy: -707.330388 where: bonds (distance) C4'-P energy: -115.389 bonds (distance) P-C4' energy: -135.690 flat angles C4'-P-C4' energy: -151.509 flat angles P-C4'-P energy: -94.310 tors. eta vs tors. theta energy: -210.431 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: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2399.203430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.203430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.681630 (E_RNA) where: Base-Base interactions energy: -1737.813 where: short stacking energy: -714.708 Base-Backbone interact. energy: -0.682 local terms energy: -665.186645 where: bonds (distance) C4'-P energy: -132.770 bonds (distance) P-C4' energy: -106.281 flat angles C4'-P-C4' energy: -134.323 flat angles P-C4'-P energy: -78.896 tors. eta vs tors. theta energy: -212.916 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2311.129860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.129860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.951937 (E_RNA) where: Base-Base interactions energy: -1676.525 where: short stacking energy: -670.980 Base-Backbone interact. energy: -1.361 local terms energy: -638.065912 where: bonds (distance) C4'-P energy: -116.241 bonds (distance) P-C4' energy: -108.011 flat angles C4'-P-C4' energy: -136.491 flat angles P-C4'-P energy: -84.296 tors. eta vs tors. theta energy: -193.026 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2224.771439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.771439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.266233 (E_RNA) where: Base-Base interactions energy: -1581.152 where: short stacking energy: -653.297 Base-Backbone interact. energy: 6.522 local terms energy: -655.636548 where: bonds (distance) C4'-P energy: -120.512 bonds (distance) P-C4' energy: -114.124 flat angles C4'-P-C4' energy: -129.711 flat angles P-C4'-P energy: -95.254 tors. eta vs tors. theta energy: -196.035 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -2179.673546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.673546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.158194 (E_RNA) where: Base-Base interactions energy: -1559.387 where: short stacking energy: -640.259 Base-Backbone interact. energy: -2.174 local terms energy: -624.596601 where: bonds (distance) C4'-P energy: -97.486 bonds (distance) P-C4' energy: -111.331 flat angles C4'-P-C4' energy: -138.396 flat angles P-C4'-P energy: -86.694 tors. eta vs tors. theta energy: -190.689 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: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -2150.930300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.930300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.427357 (E_RNA) where: Base-Base interactions energy: -1582.760 where: short stacking energy: -641.161 Base-Backbone interact. energy: 0.550 local terms energy: -578.217637 where: bonds (distance) C4'-P energy: -102.403 bonds (distance) P-C4' energy: -104.493 flat angles C4'-P-C4' energy: -114.557 flat angles P-C4'-P energy: -77.077 tors. eta vs tors. theta energy: -179.687 Dist. restrs. and SS energy: 9.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -2047.672713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.672713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.196803 (E_RNA) where: Base-Base interactions energy: -1479.949 where: short stacking energy: -606.625 Base-Backbone interact. energy: 0.174 local terms energy: -574.422563 where: bonds (distance) C4'-P energy: -97.050 bonds (distance) P-C4' energy: -100.099 flat angles C4'-P-C4' energy: -132.287 flat angles P-C4'-P energy: -71.633 tors. eta vs tors. theta energy: -173.353 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: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2569.760737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.760737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.873596 (E_RNA) where: Base-Base interactions energy: -1842.842 where: short stacking energy: -744.736 Base-Backbone interact. energy: -3.089 local terms energy: -727.942683 where: bonds (distance) C4'-P energy: -120.493 bonds (distance) P-C4' energy: -132.406 flat angles C4'-P-C4' energy: -164.319 flat angles P-C4'-P energy: -86.166 tors. eta vs tors. theta energy: -224.559 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: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2538.738984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.738984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.053282 (E_RNA) where: Base-Base interactions energy: -1828.733 where: short stacking energy: -748.929 Base-Backbone interact. energy: -1.502 local terms energy: -711.818061 where: bonds (distance) C4'-P energy: -112.663 bonds (distance) P-C4' energy: -125.524 flat angles C4'-P-C4' energy: -152.878 flat angles P-C4'-P energy: -104.224 tors. eta vs tors. theta energy: -216.530 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2449.897169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.897169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.608464 (E_RNA) where: Base-Base interactions energy: -1763.817 where: short stacking energy: -698.418 Base-Backbone interact. energy: 0.815 local terms energy: -691.606094 where: bonds (distance) C4'-P energy: -126.174 bonds (distance) P-C4' energy: -116.646 flat angles C4'-P-C4' energy: -144.433 flat angles P-C4'-P energy: -97.594 tors. eta vs tors. theta energy: -206.759 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2431.643260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.643260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.310833 (E_RNA) where: Base-Base interactions energy: -1753.370 where: short stacking energy: -708.741 Base-Backbone interact. energy: -1.625 local terms energy: -679.315347 where: bonds (distance) C4'-P energy: -109.514 bonds (distance) P-C4' energy: -115.996 flat angles C4'-P-C4' energy: -145.586 flat angles P-C4'-P energy: -95.148 tors. eta vs tors. theta energy: -213.071 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2388.977717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.977717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.366997 (E_RNA) where: Base-Base interactions energy: -1726.440 where: short stacking energy: -717.138 Base-Backbone interact. energy: -1.433 local terms energy: -666.494061 where: bonds (distance) C4'-P energy: -107.360 bonds (distance) P-C4' energy: -126.668 flat angles C4'-P-C4' energy: -130.005 flat angles P-C4'-P energy: -90.596 tors. eta vs tors. theta energy: -211.866 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2285.302355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.302355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.639762 (E_RNA) where: Base-Base interactions energy: -1634.772 where: short stacking energy: -674.239 Base-Backbone interact. energy: 2.492 local terms energy: -656.359852 where: bonds (distance) C4'-P energy: -122.919 bonds (distance) P-C4' energy: -121.547 flat angles C4'-P-C4' energy: -138.362 flat angles P-C4'-P energy: -70.806 tors. eta vs tors. theta energy: -202.726 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2253.599427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.599427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.424681 (E_RNA) where: Base-Base interactions energy: -1594.880 where: short stacking energy: -662.232 Base-Backbone interact. energy: -1.871 local terms energy: -659.673025 where: bonds (distance) C4'-P energy: -101.990 bonds (distance) P-C4' energy: -119.853 flat angles C4'-P-C4' energy: -146.520 flat angles P-C4'-P energy: -91.199 tors. eta vs tors. theta energy: -200.110 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -2235.817790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.817790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.762357 (E_RNA) where: Base-Base interactions energy: -1605.678 where: short stacking energy: -657.807 Base-Backbone interact. energy: -1.275 local terms energy: -635.809378 where: bonds (distance) C4'-P energy: -112.453 bonds (distance) P-C4' energy: -114.164 flat angles C4'-P-C4' energy: -128.177 flat angles P-C4'-P energy: -85.387 tors. eta vs tors. theta energy: -195.628 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -2083.673921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.673921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.581070 (E_RNA) where: Base-Base interactions energy: -1514.584 where: short stacking energy: -627.068 Base-Backbone interact. energy: 0.819 local terms energy: -578.816139 where: bonds (distance) C4'-P energy: -82.776 bonds (distance) P-C4' energy: -100.200 flat angles C4'-P-C4' energy: -138.911 flat angles P-C4'-P energy: -76.435 tors. eta vs tors. theta energy: -180.494 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -2042.569262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.569262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.518764 (E_RNA) where: Base-Base interactions energy: -1474.155 where: short stacking energy: -598.742 Base-Backbone interact. energy: -1.764 local terms energy: -569.599172 where: bonds (distance) C4'-P energy: -92.895 bonds (distance) P-C4' energy: -95.502 flat angles C4'-P-C4' energy: -120.915 flat angles P-C4'-P energy: -78.486 tors. eta vs tors. theta energy: -181.803 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: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2573.375569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.375569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.802077 (E_RNA) where: Base-Base interactions energy: -1832.777 where: short stacking energy: -783.444 Base-Backbone interact. energy: -3.751 local terms energy: -740.273855 where: bonds (distance) C4'-P energy: -141.595 bonds (distance) P-C4' energy: -134.652 flat angles C4'-P-C4' energy: -156.479 flat angles P-C4'-P energy: -93.744 tors. eta vs tors. theta energy: -213.804 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2495.626787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.626787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.276660 (E_RNA) where: Base-Base interactions energy: -1765.906 where: short stacking energy: -742.394 Base-Backbone interact. energy: -4.403 local terms energy: -727.967228 where: bonds (distance) C4'-P energy: -128.461 bonds (distance) P-C4' energy: -121.445 flat angles C4'-P-C4' energy: -157.537 flat angles P-C4'-P energy: -106.304 tors. eta vs tors. theta energy: -214.221 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: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2459.819367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.819367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.244155 (E_RNA) where: Base-Base interactions energy: -1769.496 where: short stacking energy: -708.129 Base-Backbone interact. energy: -1.877 local terms energy: -691.871570 where: bonds (distance) C4'-P energy: -101.800 bonds (distance) P-C4' energy: -128.060 flat angles C4'-P-C4' energy: -144.845 flat angles P-C4'-P energy: -102.261 tors. eta vs tors. theta energy: -214.905 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: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2424.840747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.840747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.089297 (E_RNA) where: Base-Base interactions energy: -1744.171 where: short stacking energy: -718.113 Base-Backbone interact. energy: -2.291 local terms energy: -684.626935 where: bonds (distance) C4'-P energy: -116.636 bonds (distance) P-C4' energy: -118.911 flat angles C4'-P-C4' energy: -135.434 flat angles P-C4'-P energy: -101.070 tors. eta vs tors. theta energy: -212.576 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: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2339.475284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.475284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.422020 (E_RNA) where: Base-Base interactions energy: -1715.079 where: short stacking energy: -693.649 Base-Backbone interact. energy: -0.387 local terms energy: -631.955775 where: bonds (distance) C4'-P energy: -111.186 bonds (distance) P-C4' energy: -101.732 flat angles C4'-P-C4' energy: -141.243 flat angles P-C4'-P energy: -86.734 tors. eta vs tors. theta energy: -191.062 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2304.171334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.171334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.143244 (E_RNA) where: Base-Base interactions energy: -1655.485 where: short stacking energy: -677.119 Base-Backbone interact. energy: -0.429 local terms energy: -654.229127 where: bonds (distance) C4'-P energy: -111.003 bonds (distance) P-C4' energy: -119.556 flat angles C4'-P-C4' energy: -139.991 flat angles P-C4'-P energy: -78.824 tors. eta vs tors. theta energy: -204.856 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2242.015485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.015485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.031527 (E_RNA) where: Base-Base interactions energy: -1613.984 where: short stacking energy: -660.987 Base-Backbone interact. energy: -2.126 local terms energy: -634.921504 where: bonds (distance) C4'-P energy: -102.695 bonds (distance) P-C4' energy: -108.472 flat angles C4'-P-C4' energy: -129.468 flat angles P-C4'-P energy: -93.059 tors. eta vs tors. theta energy: -201.228 Dist. restrs. and SS energy: 9.016 (S_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: 308 Temperature: 1.250000 Total energy: -2170.375624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.375624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.305009 (E_RNA) where: Base-Base interactions energy: -1536.651 where: short stacking energy: -637.758 Base-Backbone interact. energy: -0.558 local terms energy: -639.096471 where: bonds (distance) C4'-P energy: -97.536 bonds (distance) P-C4' energy: -121.969 flat angles C4'-P-C4' energy: -129.948 flat angles P-C4'-P energy: -97.423 tors. eta vs tors. theta energy: -192.221 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: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -2067.849302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.849302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.396986 (E_RNA) where: Base-Base interactions energy: -1475.352 where: short stacking energy: -598.681 Base-Backbone interact. energy: -1.484 local terms energy: -598.561331 where: bonds (distance) C4'-P energy: -87.482 bonds (distance) P-C4' energy: -118.744 flat angles C4'-P-C4' energy: -124.550 flat angles P-C4'-P energy: -96.721 tors. eta vs tors. theta energy: -171.064 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: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -2034.947299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.947299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.923116 (E_RNA) where: Base-Base interactions energy: -1459.133 where: short stacking energy: -603.886 Base-Backbone interact. energy: -1.913 local terms energy: -580.877213 where: bonds (distance) C4'-P energy: -100.449 bonds (distance) P-C4' energy: -87.136 flat angles C4'-P-C4' energy: -136.605 flat angles P-C4'-P energy: -85.103 tors. eta vs tors. theta energy: -171.583 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: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2581.141586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.141586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.187570 (E_RNA) where: Base-Base interactions energy: -1835.260 where: short stacking energy: -752.571 Base-Backbone interact. energy: -3.191 local terms energy: -745.736767 where: bonds (distance) C4'-P energy: -124.548 bonds (distance) P-C4' energy: -134.096 flat angles C4'-P-C4' energy: -158.353 flat angles P-C4'-P energy: -100.879 tors. eta vs tors. theta energy: -227.860 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2502.213989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.213989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.328739 (E_RNA) where: Base-Base interactions energy: -1793.313 where: short stacking energy: -714.772 Base-Backbone interact. energy: 5.354 local terms energy: -717.370297 where: bonds (distance) C4'-P energy: -118.761 bonds (distance) P-C4' energy: -128.051 flat angles C4'-P-C4' energy: -154.566 flat angles P-C4'-P energy: -103.538 tors. eta vs tors. theta energy: -212.455 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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2458.539791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.539791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.802780 (E_RNA) where: Base-Base interactions energy: -1760.974 where: short stacking energy: -717.604 Base-Backbone interact. energy: -1.749 local terms energy: -700.079634 where: bonds (distance) C4'-P energy: -118.321 bonds (distance) P-C4' energy: -127.592 flat angles C4'-P-C4' energy: -146.569 flat angles P-C4'-P energy: -93.646 tors. eta vs tors. theta energy: -213.953 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: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2459.525561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.525561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.284163 (E_RNA) where: Base-Base interactions energy: -1794.862 where: short stacking energy: -729.823 Base-Backbone interact. energy: -1.665 local terms energy: -664.757259 where: bonds (distance) C4'-P energy: -104.386 bonds (distance) P-C4' energy: -121.475 flat angles C4'-P-C4' energy: -143.212 flat angles P-C4'-P energy: -86.872 tors. eta vs tors. theta energy: -208.812 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2368.605056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.605056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.680921 (E_RNA) where: Base-Base interactions energy: -1696.768 where: short stacking energy: -667.909 Base-Backbone interact. energy: -4.176 local terms energy: -672.737476 where: bonds (distance) C4'-P energy: -112.606 bonds (distance) P-C4' energy: -114.444 flat angles C4'-P-C4' energy: -145.678 flat angles P-C4'-P energy: -102.647 tors. eta vs tors. theta energy: -197.362 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2301.462766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.462766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.313573 (E_RNA) where: Base-Base interactions energy: -1658.947 where: short stacking energy: -679.358 Base-Backbone interact. energy: 1.152 local terms energy: -648.518307 where: bonds (distance) C4'-P energy: -98.332 bonds (distance) P-C4' energy: -109.965 flat angles C4'-P-C4' energy: -137.459 flat angles P-C4'-P energy: -99.664 tors. eta vs tors. theta energy: -203.099 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: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2261.216997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.216997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.100963 (E_RNA) where: Base-Base interactions energy: -1625.635 where: short stacking energy: -656.140 Base-Backbone interact. energy: -1.065 local terms energy: -641.401102 where: bonds (distance) C4'-P energy: -94.462 bonds (distance) P-C4' energy: -112.900 flat angles C4'-P-C4' energy: -148.422 flat angles P-C4'-P energy: -84.754 tors. eta vs tors. theta energy: -200.864 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -2155.732131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.732131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.535422 (E_RNA) where: Base-Base interactions energy: -1571.870 where: short stacking energy: -640.384 Base-Backbone interact. energy: -0.063 local terms energy: -588.602505 where: bonds (distance) C4'-P energy: -106.191 bonds (distance) P-C4' energy: -89.385 flat angles C4'-P-C4' energy: -115.673 flat angles P-C4'-P energy: -94.914 tors. eta vs tors. theta energy: -182.439 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -2107.004174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.004174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.825792 (E_RNA) where: Base-Base interactions energy: -1531.629 where: short stacking energy: -624.291 Base-Backbone interact. energy: -2.355 local terms energy: -578.842256 where: bonds (distance) C4'-P energy: -101.889 bonds (distance) P-C4' energy: -102.212 flat angles C4'-P-C4' energy: -113.461 flat angles P-C4'-P energy: -72.490 tors. eta vs tors. theta energy: -188.790 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -2071.584565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.584565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.421317 (E_RNA) where: Base-Base interactions energy: -1502.062 where: short stacking energy: -613.464 Base-Backbone interact. energy: -3.020 local terms energy: -574.339115 where: bonds (distance) C4'-P energy: -103.126 bonds (distance) P-C4' energy: -95.193 flat angles C4'-P-C4' energy: -122.770 flat angles P-C4'-P energy: -67.783 tors. eta vs tors. theta energy: -185.467 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2574.570463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.570463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.977411 (E_RNA) where: Base-Base interactions energy: -1831.063 where: short stacking energy: -751.831 Base-Backbone interact. energy: 4.090 local terms energy: -750.004939 where: bonds (distance) C4'-P energy: -135.794 bonds (distance) P-C4' energy: -138.157 flat angles C4'-P-C4' energy: -144.684 flat angles P-C4'-P energy: -111.165 tors. eta vs tors. theta energy: -220.205 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: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2517.180002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.180002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.064323 (E_RNA) where: Base-Base interactions energy: -1789.184 where: short stacking energy: -723.746 Base-Backbone interact. energy: -1.213 local terms energy: -730.667229 where: bonds (distance) C4'-P energy: -130.652 bonds (distance) P-C4' energy: -126.950 flat angles C4'-P-C4' energy: -146.688 flat angles P-C4'-P energy: -103.977 tors. eta vs tors. theta energy: -222.401 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: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2489.369014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.369014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.227747 (E_RNA) where: Base-Base interactions energy: -1807.606 where: short stacking energy: -735.898 Base-Backbone interact. energy: 1.098 local terms energy: -685.719709 where: bonds (distance) C4'-P energy: -122.198 bonds (distance) P-C4' energy: -122.153 flat angles C4'-P-C4' energy: -138.325 flat angles P-C4'-P energy: -88.162 tors. eta vs tors. theta energy: -214.881 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: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2432.850252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.850252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.100733 (E_RNA) where: Base-Base interactions energy: -1727.137 where: short stacking energy: -727.996 Base-Backbone interact. energy: -1.247 local terms energy: -709.716622 where: bonds (distance) C4'-P energy: -120.357 bonds (distance) P-C4' energy: -120.672 flat angles C4'-P-C4' energy: -149.608 flat angles P-C4'-P energy: -106.640 tors. eta vs tors. theta energy: -212.440 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2386.930733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.930733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.046189 (E_RNA) where: Base-Base interactions energy: -1709.286 where: short stacking energy: -689.381 Base-Backbone interact. energy: 0.907 local terms energy: -683.667588 where: bonds (distance) C4'-P energy: -113.991 bonds (distance) P-C4' energy: -122.431 flat angles C4'-P-C4' energy: -148.730 flat angles P-C4'-P energy: -98.268 tors. eta vs tors. theta energy: -200.248 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2293.002436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.002436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.406144 (E_RNA) where: Base-Base interactions energy: -1638.878 where: short stacking energy: -665.187 Base-Backbone interact. energy: 0.660 local terms energy: -660.188528 where: bonds (distance) C4'-P energy: -111.851 bonds (distance) P-C4' energy: -107.630 flat angles C4'-P-C4' energy: -139.239 flat angles P-C4'-P energy: -92.144 tors. eta vs tors. theta energy: -209.325 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: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2254.720771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.720771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.752318 (E_RNA) where: Base-Base interactions energy: -1618.303 where: short stacking energy: -643.545 Base-Backbone interact. energy: 0.819 local terms energy: -644.267903 where: bonds (distance) C4'-P energy: -118.649 bonds (distance) P-C4' energy: -117.544 flat angles C4'-P-C4' energy: -124.858 flat angles P-C4'-P energy: -85.990 tors. eta vs tors. theta energy: -197.227 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -2148.379639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.379639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.545248 (E_RNA) where: Base-Base interactions energy: -1560.178 where: short stacking energy: -631.031 Base-Backbone interact. energy: -1.507 local terms energy: -595.860881 where: bonds (distance) C4'-P energy: -97.085 bonds (distance) P-C4' energy: -97.727 flat angles C4'-P-C4' energy: -128.502 flat angles P-C4'-P energy: -80.849 tors. eta vs tors. theta energy: -191.697 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -2136.819307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.819307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.296929 (E_RNA) where: Base-Base interactions energy: -1544.493 where: short stacking energy: -610.296 Base-Backbone interact. energy: -1.545 local terms energy: -598.259385 where: bonds (distance) C4'-P energy: -110.448 bonds (distance) P-C4' energy: -106.661 flat angles C4'-P-C4' energy: -125.874 flat angles P-C4'-P energy: -67.933 tors. eta vs tors. theta energy: -187.343 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -2044.745198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.745198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.665160 (E_RNA) where: Base-Base interactions energy: -1476.279 where: short stacking energy: -602.385 Base-Backbone interact. energy: -1.614 local terms energy: -573.772441 where: bonds (distance) C4'-P energy: -97.009 bonds (distance) P-C4' energy: -107.327 flat angles C4'-P-C4' energy: -117.143 flat angles P-C4'-P energy: -79.457 tors. eta vs tors. theta energy: -172.837 Dist. restrs. and SS energy: 6.920 (S_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: 311 Temperature: 0.900000 Total energy: -2581.135512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.135512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.797050 (E_RNA) where: Base-Base interactions energy: -1857.274 where: short stacking energy: -763.006 Base-Backbone interact. energy: -1.625 local terms energy: -725.898616 where: bonds (distance) C4'-P energy: -131.261 bonds (distance) P-C4' energy: -122.554 flat angles C4'-P-C4' energy: -154.206 flat angles P-C4'-P energy: -99.826 tors. eta vs tors. theta energy: -218.052 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2529.694754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.694754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.307518 (E_RNA) where: Base-Base interactions energy: -1818.735 where: short stacking energy: -738.240 Base-Backbone interact. energy: 1.716 local terms energy: -715.288511 where: bonds (distance) C4'-P energy: -109.180 bonds (distance) P-C4' energy: -131.508 flat angles C4'-P-C4' energy: -154.870 flat angles P-C4'-P energy: -101.081 tors. eta vs tors. theta energy: -218.650 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: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2494.392525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.392525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.041366 (E_RNA) where: Base-Base interactions energy: -1777.395 where: short stacking energy: -725.952 Base-Backbone interact. energy: -2.389 local terms energy: -717.257694 where: bonds (distance) C4'-P energy: -129.462 bonds (distance) P-C4' energy: -122.211 flat angles C4'-P-C4' energy: -157.070 flat angles P-C4'-P energy: -92.849 tors. eta vs tors. theta energy: -215.666 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: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2423.642210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.642210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.194016 (E_RNA) where: Base-Base interactions energy: -1755.448 where: short stacking energy: -701.319 Base-Backbone interact. energy: -2.610 local terms energy: -669.136520 where: bonds (distance) C4'-P energy: -118.175 bonds (distance) P-C4' energy: -115.623 flat angles C4'-P-C4' energy: -144.078 flat angles P-C4'-P energy: -91.281 tors. eta vs tors. theta energy: -199.980 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2387.107129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.107129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.493206 (E_RNA) where: Base-Base interactions energy: -1711.316 where: short stacking energy: -695.570 Base-Backbone interact. energy: -3.045 local terms energy: -679.132941 where: bonds (distance) C4'-P energy: -105.508 bonds (distance) P-C4' energy: -122.099 flat angles C4'-P-C4' energy: -150.761 flat angles P-C4'-P energy: -83.466 tors. eta vs tors. theta energy: -217.299 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2298.264741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.264741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.146941 (E_RNA) where: Base-Base interactions energy: -1668.894 where: short stacking energy: -687.091 Base-Backbone interact. energy: -4.543 local terms energy: -631.709073 where: bonds (distance) C4'-P energy: -108.223 bonds (distance) P-C4' energy: -116.048 flat angles C4'-P-C4' energy: -132.492 flat angles P-C4'-P energy: -82.793 tors. eta vs tors. theta energy: -192.154 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: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2233.760730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.760730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.042777 (E_RNA) where: Base-Base interactions energy: -1661.973 where: short stacking energy: -666.805 Base-Backbone interact. energy: -0.685 local terms energy: -579.385082 where: bonds (distance) C4'-P energy: -97.906 bonds (distance) P-C4' energy: -89.564 flat angles C4'-P-C4' energy: -125.247 flat angles P-C4'-P energy: -73.253 tors. eta vs tors. theta energy: -193.415 Dist. restrs. and SS energy: 8.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -2184.543015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.543015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.040278 (E_RNA) where: Base-Base interactions energy: -1583.755 where: short stacking energy: -663.629 Base-Backbone interact. energy: -2.627 local terms energy: -603.658352 where: bonds (distance) C4'-P energy: -90.481 bonds (distance) P-C4' energy: -100.634 flat angles C4'-P-C4' energy: -129.269 flat angles P-C4'-P energy: -87.932 tors. eta vs tors. theta energy: -195.343 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -2128.127310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.127310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.814721 (E_RNA) where: Base-Base interactions energy: -1520.379 where: short stacking energy: -606.577 Base-Backbone interact. energy: 3.223 local terms energy: -616.658204 where: bonds (distance) C4'-P energy: -92.312 bonds (distance) P-C4' energy: -121.947 flat angles C4'-P-C4' energy: -145.884 flat angles P-C4'-P energy: -72.482 tors. eta vs tors. theta energy: -184.034 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: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -2061.989380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.989380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.283068 (E_RNA) where: Base-Base interactions energy: -1481.304 where: short stacking energy: -622.496 Base-Backbone interact. energy: -1.766 local terms energy: -591.212953 where: bonds (distance) C4'-P energy: -100.311 bonds (distance) P-C4' energy: -101.989 flat angles C4'-P-C4' energy: -128.664 flat angles P-C4'-P energy: -82.027 tors. eta vs tors. theta energy: -178.221 Dist. restrs. and SS energy: 12.294 (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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2551.623463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.623463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.577687 (E_RNA) where: Base-Base interactions energy: -1811.535 where: short stacking energy: -758.757 Base-Backbone interact. energy: -1.696 local terms energy: -741.347488 where: bonds (distance) C4'-P energy: -126.679 bonds (distance) P-C4' energy: -129.545 flat angles C4'-P-C4' energy: -154.087 flat angles P-C4'-P energy: -111.039 tors. eta vs tors. theta energy: -219.997 Dist. restrs. and SS energy: 2.954 (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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2546.502174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.502174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.184942 (E_RNA) where: Base-Base interactions energy: -1816.779 where: short stacking energy: -759.583 Base-Backbone interact. energy: 0.538 local terms energy: -733.943729 where: bonds (distance) C4'-P energy: -125.825 bonds (distance) P-C4' energy: -130.187 flat angles C4'-P-C4' energy: -153.139 flat angles P-C4'-P energy: -100.920 tors. eta vs tors. theta energy: -223.872 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: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2479.100913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.100913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.372298 (E_RNA) where: Base-Base interactions energy: -1779.803 where: short stacking energy: -746.901 Base-Backbone interact. energy: -1.527 local terms energy: -702.042421 where: bonds (distance) C4'-P energy: -126.055 bonds (distance) P-C4' energy: -119.096 flat angles C4'-P-C4' energy: -147.167 flat angles P-C4'-P energy: -100.601 tors. eta vs tors. theta energy: -209.125 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: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2404.073646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.073646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.726371 (E_RNA) where: Base-Base interactions energy: -1736.379 where: short stacking energy: -703.499 Base-Backbone interact. energy: 1.345 local terms energy: -672.692214 where: bonds (distance) C4'-P energy: -114.464 bonds (distance) P-C4' energy: -128.006 flat angles C4'-P-C4' energy: -134.316 flat angles P-C4'-P energy: -85.804 tors. eta vs tors. theta energy: -210.102 Dist. restrs. and SS energy: 3.653 (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: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2382.395602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.395602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.943925 (E_RNA) where: Base-Base interactions energy: -1708.417 where: short stacking energy: -702.918 Base-Backbone interact. energy: -1.719 local terms energy: -677.807559 where: bonds (distance) C4'-P energy: -120.417 bonds (distance) P-C4' energy: -108.216 flat angles C4'-P-C4' energy: -141.565 flat angles P-C4'-P energy: -95.827 tors. eta vs tors. theta energy: -211.783 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2291.538711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.538711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.433785 (E_RNA) where: Base-Base interactions energy: -1667.951 where: short stacking energy: -662.187 Base-Backbone interact. energy: 1.431 local terms energy: -631.914180 where: bonds (distance) C4'-P energy: -114.330 bonds (distance) P-C4' energy: -106.170 flat angles C4'-P-C4' energy: -122.847 flat angles P-C4'-P energy: -88.233 tors. eta vs tors. theta energy: -200.334 Dist. restrs. and SS energy: 6.895 (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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2278.265089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.265089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.963250 (E_RNA) where: Base-Base interactions energy: -1662.846 where: short stacking energy: -669.527 Base-Backbone interact. energy: 3.774 local terms energy: -626.890981 where: bonds (distance) C4'-P energy: -99.900 bonds (distance) P-C4' energy: -109.465 flat angles C4'-P-C4' energy: -131.139 flat angles P-C4'-P energy: -95.032 tors. eta vs tors. theta energy: -191.355 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -2149.418145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.418145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.415811 (E_RNA) where: Base-Base interactions energy: -1571.145 where: short stacking energy: -620.089 Base-Backbone interact. energy: -1.027 local terms energy: -582.243789 where: bonds (distance) C4'-P energy: -99.199 bonds (distance) P-C4' energy: -95.813 flat angles C4'-P-C4' energy: -127.941 flat angles P-C4'-P energy: -74.274 tors. eta vs tors. theta energy: -185.017 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -2104.984765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.984765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.244013 (E_RNA) where: Base-Base interactions energy: -1492.651 where: short stacking energy: -629.426 Base-Backbone interact. energy: 3.091 local terms energy: -619.684024 where: bonds (distance) C4'-P energy: -94.489 bonds (distance) P-C4' energy: -112.378 flat angles C4'-P-C4' energy: -133.840 flat angles P-C4'-P energy: -86.570 tors. eta vs tors. theta energy: -192.407 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -2069.223196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.223196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.992070 (E_RNA) where: Base-Base interactions energy: -1506.831 where: short stacking energy: -607.344 Base-Backbone interact. energy: 4.174 local terms energy: -571.335310 where: bonds (distance) C4'-P energy: -77.441 bonds (distance) P-C4' energy: -98.984 flat angles C4'-P-C4' energy: -128.804 flat angles P-C4'-P energy: -80.715 tors. eta vs tors. theta energy: -185.392 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2549.055209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.055209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.499288 (E_RNA) where: Base-Base interactions energy: -1803.060 where: short stacking energy: -734.897 Base-Backbone interact. energy: -1.336 local terms energy: -747.102984 where: bonds (distance) C4'-P energy: -128.018 bonds (distance) P-C4' energy: -133.372 flat angles C4'-P-C4' energy: -155.815 flat angles P-C4'-P energy: -107.545 tors. eta vs tors. theta energy: -222.353 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2559.961149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.961149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.884378 (E_RNA) where: Base-Base interactions energy: -1837.979 where: short stacking energy: -774.912 Base-Backbone interact. energy: -3.405 local terms energy: -722.500410 where: bonds (distance) C4'-P energy: -118.311 bonds (distance) P-C4' energy: -135.912 flat angles C4'-P-C4' energy: -142.199 flat angles P-C4'-P energy: -100.344 tors. eta vs tors. theta energy: -225.735 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2487.832149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.832149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.312312 (E_RNA) where: Base-Base interactions energy: -1781.910 where: short stacking energy: -737.191 Base-Backbone interact. energy: -2.466 local terms energy: -706.936539 where: bonds (distance) C4'-P energy: -113.860 bonds (distance) P-C4' energy: -128.254 flat angles C4'-P-C4' energy: -144.216 flat angles P-C4'-P energy: -102.961 tors. eta vs tors. theta energy: -217.646 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2399.442518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.442518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.192517 (E_RNA) where: Base-Base interactions energy: -1744.772 where: short stacking energy: -722.461 Base-Backbone interact. energy: -4.209 local terms energy: -654.211132 where: bonds (distance) C4'-P energy: -95.851 bonds (distance) P-C4' energy: -116.907 flat angles C4'-P-C4' energy: -142.052 flat angles P-C4'-P energy: -90.707 tors. eta vs tors. theta energy: -208.695 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2369.717357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.717357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.277879 (E_RNA) where: Base-Base interactions energy: -1706.057 where: short stacking energy: -697.111 Base-Backbone interact. energy: -0.171 local terms energy: -668.050433 where: bonds (distance) C4'-P energy: -107.271 bonds (distance) P-C4' energy: -123.793 flat angles C4'-P-C4' energy: -138.574 flat angles P-C4'-P energy: -92.863 tors. eta vs tors. theta energy: -205.549 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2273.851912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.851912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.428589 (E_RNA) where: Base-Base interactions energy: -1667.374 where: short stacking energy: -679.084 Base-Backbone interact. energy: 0.011 local terms energy: -611.065815 where: bonds (distance) C4'-P energy: -90.829 bonds (distance) P-C4' energy: -105.804 flat angles C4'-P-C4' energy: -138.173 flat angles P-C4'-P energy: -86.206 tors. eta vs tors. theta energy: -190.054 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2274.592210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.592210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.214687 (E_RNA) where: Base-Base interactions energy: -1677.532 where: short stacking energy: -695.274 Base-Backbone interact. energy: -2.615 local terms energy: -598.067143 where: bonds (distance) C4'-P energy: -106.980 bonds (distance) P-C4' energy: -84.179 flat angles C4'-P-C4' energy: -131.921 flat angles P-C4'-P energy: -82.724 tors. eta vs tors. theta energy: -192.263 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: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -2142.220660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.220660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.416335 (E_RNA) where: Base-Base interactions energy: -1566.426 where: short stacking energy: -634.302 Base-Backbone interact. energy: -1.578 local terms energy: -581.411495 where: bonds (distance) C4'-P energy: -93.266 bonds (distance) P-C4' energy: -102.143 flat angles C4'-P-C4' energy: -138.478 flat angles P-C4'-P energy: -70.167 tors. eta vs tors. theta energy: -177.357 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -2119.773702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.773702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.610577 (E_RNA) where: Base-Base interactions energy: -1524.565 where: short stacking energy: -625.267 Base-Backbone interact. energy: -1.340 local terms energy: -597.705886 where: bonds (distance) C4'-P energy: -110.748 bonds (distance) P-C4' energy: -108.005 flat angles C4'-P-C4' energy: -115.584 flat angles P-C4'-P energy: -73.457 tors. eta vs tors. theta energy: -189.912 Dist. restrs. and SS energy: 3.837 (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: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -2087.013122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.013122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.913693 (E_RNA) where: Base-Base interactions energy: -1523.068 where: short stacking energy: -614.988 Base-Backbone interact. energy: -2.250 local terms energy: -568.595554 where: bonds (distance) C4'-P energy: -101.378 bonds (distance) P-C4' energy: -81.016 flat angles C4'-P-C4' energy: -123.890 flat angles P-C4'-P energy: -88.506 tors. eta vs tors. theta energy: -173.805 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2570.596797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.596797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.754482 (E_RNA) where: Base-Base interactions energy: -1859.426 where: short stacking energy: -751.731 Base-Backbone interact. energy: 1.786 local terms energy: -715.113784 where: bonds (distance) C4'-P energy: -124.410 bonds (distance) P-C4' energy: -134.215 flat angles C4'-P-C4' energy: -141.196 flat angles P-C4'-P energy: -102.126 tors. eta vs tors. theta energy: -213.167 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2541.895743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.895743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.500191 (E_RNA) where: Base-Base interactions energy: -1827.117 where: short stacking energy: -757.252 Base-Backbone interact. energy: -1.541 local terms energy: -716.842206 where: bonds (distance) C4'-P energy: -117.131 bonds (distance) P-C4' energy: -131.166 flat angles C4'-P-C4' energy: -158.828 flat angles P-C4'-P energy: -93.924 tors. eta vs tors. theta energy: -215.792 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2469.808642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.808642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.068786 (E_RNA) where: Base-Base interactions energy: -1794.750 where: short stacking energy: -719.020 Base-Backbone interact. energy: -2.529 local terms energy: -674.790310 where: bonds (distance) C4'-P energy: -105.164 bonds (distance) P-C4' energy: -121.685 flat angles C4'-P-C4' energy: -153.300 flat angles P-C4'-P energy: -83.649 tors. eta vs tors. theta energy: -210.992 Dist. restrs. and SS energy: 2.260 (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: 314 Temperature: 1.050000 Total energy: -2408.143920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.143920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.378201 (E_RNA) where: Base-Base interactions energy: -1732.230 where: short stacking energy: -717.881 Base-Backbone interact. energy: 0.562 local terms energy: -681.710227 where: bonds (distance) C4'-P energy: -126.267 bonds (distance) P-C4' energy: -125.309 flat angles C4'-P-C4' energy: -141.526 flat angles P-C4'-P energy: -93.695 tors. eta vs tors. theta energy: -194.914 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: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2365.733870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.733870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.235626 (E_RNA) where: Base-Base interactions energy: -1693.306 where: short stacking energy: -702.281 Base-Backbone interact. energy: -1.686 local terms energy: -675.244041 where: bonds (distance) C4'-P energy: -110.465 bonds (distance) P-C4' energy: -128.719 flat angles C4'-P-C4' energy: -140.974 flat angles P-C4'-P energy: -89.052 tors. eta vs tors. theta energy: -206.034 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: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2270.042415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.042415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.320205 (E_RNA) where: Base-Base interactions energy: -1641.076 where: short stacking energy: -671.095 Base-Backbone interact. energy: 0.151 local terms energy: -635.395775 where: bonds (distance) C4'-P energy: -112.458 bonds (distance) P-C4' energy: -102.178 flat angles C4'-P-C4' energy: -133.873 flat angles P-C4'-P energy: -94.120 tors. eta vs tors. theta energy: -192.768 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2277.908566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.908566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.008564 (E_RNA) where: Base-Base interactions energy: -1612.782 where: short stacking energy: -683.737 Base-Backbone interact. energy: -1.926 local terms energy: -672.300905 where: bonds (distance) C4'-P energy: -107.531 bonds (distance) P-C4' energy: -116.064 flat angles C4'-P-C4' energy: -144.371 flat angles P-C4'-P energy: -103.687 tors. eta vs tors. theta energy: -200.647 Dist. restrs. and SS energy: 9.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -2203.488638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.488638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.835724 (E_RNA) where: Base-Base interactions energy: -1597.766 where: short stacking energy: -660.326 Base-Backbone interact. energy: -0.871 local terms energy: -610.198392 where: bonds (distance) C4'-P energy: -92.500 bonds (distance) P-C4' energy: -117.774 flat angles C4'-P-C4' energy: -114.707 flat angles P-C4'-P energy: -89.611 tors. eta vs tors. theta energy: -195.606 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: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -2156.637309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.637309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.204005 (E_RNA) where: Base-Base interactions energy: -1549.615 where: short stacking energy: -637.188 Base-Backbone interact. energy: 2.540 local terms energy: -613.129397 where: bonds (distance) C4'-P energy: -97.772 bonds (distance) P-C4' energy: -114.313 flat angles C4'-P-C4' energy: -135.807 flat angles P-C4'-P energy: -81.028 tors. eta vs tors. theta energy: -184.210 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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -2118.223905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.223905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.775730 (E_RNA) where: Base-Base interactions energy: -1521.908 where: short stacking energy: -603.720 Base-Backbone interact. energy: 3.225 local terms energy: -603.093024 where: bonds (distance) C4'-P energy: -102.415 bonds (distance) P-C4' energy: -117.049 flat angles C4'-P-C4' energy: -126.898 flat angles P-C4'-P energy: -72.749 tors. eta vs tors. theta energy: -183.981 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2601.563412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.563412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.765852 (E_RNA) where: Base-Base interactions energy: -1864.965 where: short stacking energy: -761.229 Base-Backbone interact. energy: -1.796 local terms energy: -738.004379 where: bonds (distance) C4'-P energy: -124.740 bonds (distance) P-C4' energy: -137.074 flat angles C4'-P-C4' energy: -148.099 flat angles P-C4'-P energy: -105.012 tors. eta vs tors. theta energy: -223.079 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2495.924669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.924669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.454503 (E_RNA) where: Base-Base interactions energy: -1785.231 where: short stacking energy: -723.518 Base-Backbone interact. energy: -3.006 local terms energy: -710.217663 where: bonds (distance) C4'-P energy: -99.677 bonds (distance) P-C4' energy: -138.441 flat angles C4'-P-C4' energy: -144.286 flat angles P-C4'-P energy: -116.019 tors. eta vs tors. theta energy: -211.795 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: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2494.295696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.295696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.099937 (E_RNA) where: Base-Base interactions energy: -1809.525 where: short stacking energy: -749.150 Base-Backbone interact. energy: -0.933 local terms energy: -687.641546 where: bonds (distance) C4'-P energy: -105.340 bonds (distance) P-C4' energy: -126.096 flat angles C4'-P-C4' energy: -139.245 flat angles P-C4'-P energy: -90.602 tors. eta vs tors. theta energy: -226.358 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2416.546568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.546568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.320423 (E_RNA) where: Base-Base interactions energy: -1734.057 where: short stacking energy: -713.934 Base-Backbone interact. energy: -3.514 local terms energy: -683.748985 where: bonds (distance) C4'-P energy: -119.418 bonds (distance) P-C4' energy: -114.600 flat angles C4'-P-C4' energy: -151.845 flat angles P-C4'-P energy: -88.343 tors. eta vs tors. theta energy: -209.543 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2361.515655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.515655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.878485 (E_RNA) where: Base-Base interactions energy: -1706.284 where: short stacking energy: -695.392 Base-Backbone interact. energy: -0.491 local terms energy: -660.103299 where: bonds (distance) C4'-P energy: -119.872 bonds (distance) P-C4' energy: -105.631 flat angles C4'-P-C4' energy: -147.754 flat angles P-C4'-P energy: -87.191 tors. eta vs tors. theta energy: -199.655 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2296.505371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.505371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.886223 (E_RNA) where: Base-Base interactions energy: -1650.193 where: short stacking energy: -658.514 Base-Backbone interact. energy: -3.133 local terms energy: -647.560597 where: bonds (distance) C4'-P energy: -102.610 bonds (distance) P-C4' energy: -107.457 flat angles C4'-P-C4' energy: -138.276 flat angles P-C4'-P energy: -98.224 tors. eta vs tors. theta energy: -200.994 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -2239.112278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.112278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.183247 (E_RNA) where: Base-Base interactions energy: -1608.594 where: short stacking energy: -656.995 Base-Backbone interact. energy: -0.727 local terms energy: -638.862278 where: bonds (distance) C4'-P energy: -103.227 bonds (distance) P-C4' energy: -111.320 flat angles C4'-P-C4' energy: -134.284 flat angles P-C4'-P energy: -96.528 tors. eta vs tors. theta energy: -193.502 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -2219.141869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.141869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.902077 (E_RNA) where: Base-Base interactions energy: -1597.741 where: short stacking energy: -633.816 Base-Backbone interact. energy: -0.241 local terms energy: -625.920047 where: bonds (distance) C4'-P energy: -97.536 bonds (distance) P-C4' energy: -104.809 flat angles C4'-P-C4' energy: -131.869 flat angles P-C4'-P energy: -95.027 tors. eta vs tors. theta energy: -196.678 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -2184.649861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.649861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.791724 (E_RNA) where: Base-Base interactions energy: -1567.117 where: short stacking energy: -635.553 Base-Backbone interact. energy: -1.211 local terms energy: -622.464116 where: bonds (distance) C4'-P energy: -107.678 bonds (distance) P-C4' energy: -115.729 flat angles C4'-P-C4' energy: -136.949 flat angles P-C4'-P energy: -82.759 tors. eta vs tors. theta energy: -179.350 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: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -2045.202994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.202994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.100914 (E_RNA) where: Base-Base interactions energy: -1500.736 where: short stacking energy: -610.088 Base-Backbone interact. energy: 1.439 local terms energy: -557.803549 where: bonds (distance) C4'-P energy: -96.893 bonds (distance) P-C4' energy: -94.123 flat angles C4'-P-C4' energy: -108.768 flat angles P-C4'-P energy: -72.835 tors. eta vs tors. theta energy: -185.186 Dist. restrs. and SS energy: 11.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2585.437445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.437445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.997377 (E_RNA) where: Base-Base interactions energy: -1870.066 where: short stacking energy: -776.169 Base-Backbone interact. energy: -1.002 local terms energy: -716.929322 where: bonds (distance) C4'-P energy: -121.323 bonds (distance) P-C4' energy: -121.136 flat angles C4'-P-C4' energy: -152.659 flat angles P-C4'-P energy: -102.067 tors. eta vs tors. theta energy: -219.743 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2538.642791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.642791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.772060 (E_RNA) where: Base-Base interactions energy: -1820.451 where: short stacking energy: -763.044 Base-Backbone interact. energy: -4.446 local terms energy: -715.874556 where: bonds (distance) C4'-P energy: -122.325 bonds (distance) P-C4' energy: -115.563 flat angles C4'-P-C4' energy: -150.724 flat angles P-C4'-P energy: -97.784 tors. eta vs tors. theta energy: -229.479 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2487.290529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.290529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.077955 (E_RNA) where: Base-Base interactions energy: -1780.476 where: short stacking energy: -732.691 Base-Backbone interact. energy: 0.039 local terms energy: -710.640489 where: bonds (distance) C4'-P energy: -122.111 bonds (distance) P-C4' energy: -129.039 flat angles C4'-P-C4' energy: -147.773 flat angles P-C4'-P energy: -92.264 tors. eta vs tors. theta energy: -219.454 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: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2438.730806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.730806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.608920 (E_RNA) where: Base-Base interactions energy: -1746.649 where: short stacking energy: -723.920 Base-Backbone interact. energy: -2.679 local terms energy: -694.280528 where: bonds (distance) C4'-P energy: -115.166 bonds (distance) P-C4' energy: -131.719 flat angles C4'-P-C4' energy: -149.245 flat angles P-C4'-P energy: -92.974 tors. eta vs tors. theta energy: -205.177 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: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2332.728582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.728582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.641214 (E_RNA) where: Base-Base interactions energy: -1690.304 where: short stacking energy: -687.836 Base-Backbone interact. energy: 0.882 local terms energy: -648.219165 where: bonds (distance) C4'-P energy: -110.978 bonds (distance) P-C4' energy: -126.521 flat angles C4'-P-C4' energy: -138.349 flat angles P-C4'-P energy: -82.929 tors. eta vs tors. theta energy: -189.442 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2286.024816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.024816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.161938 (E_RNA) where: Base-Base interactions energy: -1657.767 where: short stacking energy: -687.917 Base-Backbone interact. energy: -3.683 local terms energy: -627.711614 where: bonds (distance) C4'-P energy: -105.612 bonds (distance) P-C4' energy: -104.054 flat angles C4'-P-C4' energy: -142.658 flat angles P-C4'-P energy: -86.235 tors. eta vs tors. theta energy: -189.152 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2227.203346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.203346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.151934 (E_RNA) where: Base-Base interactions energy: -1595.671 where: short stacking energy: -646.130 Base-Backbone interact. energy: 1.345 local terms energy: -638.826099 where: bonds (distance) C4'-P energy: -105.553 bonds (distance) P-C4' energy: -116.333 flat angles C4'-P-C4' energy: -140.849 flat angles P-C4'-P energy: -87.452 tors. eta vs tors. theta energy: -188.639 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -2221.533239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.533239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.830230 (E_RNA) where: Base-Base interactions energy: -1615.217 where: short stacking energy: -663.233 Base-Backbone interact. energy: 2.928 local terms energy: -615.542003 where: bonds (distance) C4'-P energy: -102.875 bonds (distance) P-C4' energy: -105.392 flat angles C4'-P-C4' energy: -127.201 flat angles P-C4'-P energy: -88.739 tors. eta vs tors. theta energy: -191.336 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -2110.905013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.905013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.024125 (E_RNA) where: Base-Base interactions energy: -1566.758 where: short stacking energy: -624.780 Base-Backbone interact. energy: -1.938 local terms energy: -555.328096 where: bonds (distance) C4'-P energy: -95.259 bonds (distance) P-C4' energy: -81.541 flat angles C4'-P-C4' energy: -126.112 flat angles P-C4'-P energy: -64.398 tors. eta vs tors. theta energy: -188.019 Dist. restrs. and SS energy: 13.119 (S_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: 316 Temperature: 1.350000 Total energy: -2037.626612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.626612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.282430 (E_RNA) where: Base-Base interactions energy: -1475.127 where: short stacking energy: -608.760 Base-Backbone interact. energy: -1.004 local terms energy: -574.152083 where: bonds (distance) C4'-P energy: -98.347 bonds (distance) P-C4' energy: -88.686 flat angles C4'-P-C4' energy: -119.221 flat angles P-C4'-P energy: -94.786 tors. eta vs tors. theta energy: -173.112 Dist. restrs. and SS energy: 12.656 (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: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2583.393078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.393078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.789721 (E_RNA) where: Base-Base interactions energy: -1844.895 where: short stacking energy: -750.626 Base-Backbone interact. energy: -4.637 local terms energy: -737.258025 where: bonds (distance) C4'-P energy: -136.977 bonds (distance) P-C4' energy: -141.389 flat angles C4'-P-C4' energy: -135.492 flat angles P-C4'-P energy: -110.227 tors. eta vs tors. theta energy: -213.173 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: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2499.389922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.389922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.246969 (E_RNA) where: Base-Base interactions energy: -1793.175 where: short stacking energy: -737.720 Base-Backbone interact. energy: -0.562 local terms energy: -709.509420 where: bonds (distance) C4'-P energy: -123.225 bonds (distance) P-C4' energy: -123.849 flat angles C4'-P-C4' energy: -149.657 flat angles P-C4'-P energy: -99.468 tors. eta vs tors. theta energy: -213.310 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: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2464.850338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.850338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.122269 (E_RNA) where: Base-Base interactions energy: -1785.449 where: short stacking energy: -734.351 Base-Backbone interact. energy: 3.964 local terms energy: -686.637467 where: bonds (distance) C4'-P energy: -124.836 bonds (distance) P-C4' energy: -106.323 flat angles C4'-P-C4' energy: -133.011 flat angles P-C4'-P energy: -105.337 tors. eta vs tors. theta energy: -217.130 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: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2433.390387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.390387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.964930 (E_RNA) where: Base-Base interactions energy: -1742.108 where: short stacking energy: -703.351 Base-Backbone interact. energy: -2.004 local terms energy: -693.852547 where: bonds (distance) C4'-P energy: -122.816 bonds (distance) P-C4' energy: -118.053 flat angles C4'-P-C4' energy: -152.658 flat angles P-C4'-P energy: -92.078 tors. eta vs tors. theta energy: -208.249 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: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2313.945421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.945421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.293958 (E_RNA) where: Base-Base interactions energy: -1690.650 where: short stacking energy: -698.983 Base-Backbone interact. energy: -2.232 local terms energy: -625.412362 where: bonds (distance) C4'-P energy: -96.076 bonds (distance) P-C4' energy: -107.526 flat angles C4'-P-C4' energy: -137.485 flat angles P-C4'-P energy: -89.322 tors. eta vs tors. theta energy: -195.004 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2284.662494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.662494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.749031 (E_RNA) where: Base-Base interactions energy: -1633.383 where: short stacking energy: -680.856 Base-Backbone interact. energy: -3.339 local terms energy: -652.027978 where: bonds (distance) C4'-P energy: -112.772 bonds (distance) P-C4' energy: -103.068 flat angles C4'-P-C4' energy: -140.539 flat angles P-C4'-P energy: -93.473 tors. eta vs tors. theta energy: -202.176 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: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2246.227958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.227958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.086756 (E_RNA) where: Base-Base interactions energy: -1626.738 where: short stacking energy: -653.108 Base-Backbone interact. energy: -3.142 local terms energy: -620.206704 where: bonds (distance) C4'-P energy: -112.736 bonds (distance) P-C4' energy: -116.113 flat angles C4'-P-C4' energy: -127.399 flat angles P-C4'-P energy: -81.265 tors. eta vs tors. theta energy: -182.694 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: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -2210.979778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.979778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.810190 (E_RNA) where: Base-Base interactions energy: -1592.636 where: short stacking energy: -662.510 Base-Backbone interact. energy: -2.627 local terms energy: -621.546875 where: bonds (distance) C4'-P energy: -103.323 bonds (distance) P-C4' energy: -108.531 flat angles C4'-P-C4' energy: -131.383 flat angles P-C4'-P energy: -85.019 tors. eta vs tors. theta energy: -193.290 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: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -2103.704029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.704029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.744359 (E_RNA) where: Base-Base interactions energy: -1551.321 where: short stacking energy: -632.149 Base-Backbone interact. energy: -1.805 local terms energy: -565.618185 where: bonds (distance) C4'-P energy: -81.684 bonds (distance) P-C4' energy: -96.569 flat angles C4'-P-C4' energy: -124.993 flat angles P-C4'-P energy: -73.771 tors. eta vs tors. theta energy: -188.601 Dist. restrs. and SS energy: 15.040 (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: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -2010.891774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.891774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.201934 (E_RNA) where: Base-Base interactions energy: -1443.082 where: short stacking energy: -598.738 Base-Backbone interact. energy: -1.436 local terms energy: -577.684719 where: bonds (distance) C4'-P energy: -95.763 bonds (distance) P-C4' energy: -89.856 flat angles C4'-P-C4' energy: -134.763 flat angles P-C4'-P energy: -86.383 tors. eta vs tors. theta energy: -170.920 Dist. restrs. and SS energy: 11.310 (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: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2565.396700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.396700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.101238 (E_RNA) where: Base-Base interactions energy: -1860.912 where: short stacking energy: -756.387 Base-Backbone interact. energy: -2.434 local terms energy: -705.754667 where: bonds (distance) C4'-P energy: -125.477 bonds (distance) P-C4' energy: -131.981 flat angles C4'-P-C4' energy: -147.649 flat angles P-C4'-P energy: -89.759 tors. eta vs tors. theta energy: -210.889 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: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2518.795779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.795779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.311630 (E_RNA) where: Base-Base interactions energy: -1829.594 where: short stacking energy: -745.270 Base-Backbone interact. energy: -2.672 local terms energy: -688.045172 where: bonds (distance) C4'-P energy: -118.866 bonds (distance) P-C4' energy: -106.262 flat angles C4'-P-C4' energy: -155.295 flat angles P-C4'-P energy: -96.908 tors. eta vs tors. theta energy: -210.715 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2487.908757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.908757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.313680 (E_RNA) where: Base-Base interactions energy: -1779.110 where: short stacking energy: -736.303 Base-Backbone interact. energy: -2.915 local terms energy: -709.288638 where: bonds (distance) C4'-P energy: -125.258 bonds (distance) P-C4' energy: -130.231 flat angles C4'-P-C4' energy: -145.787 flat angles P-C4'-P energy: -96.463 tors. eta vs tors. theta energy: -211.549 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: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2399.482099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.482099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.530907 (E_RNA) where: Base-Base interactions energy: -1711.173 where: short stacking energy: -695.870 Base-Backbone interact. energy: -3.205 local terms energy: -688.153005 where: bonds (distance) C4'-P energy: -120.528 bonds (distance) P-C4' energy: -110.422 flat angles C4'-P-C4' energy: -151.684 flat angles P-C4'-P energy: -94.631 tors. eta vs tors. theta energy: -210.889 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: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2306.881313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.881313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.137902 (E_RNA) where: Base-Base interactions energy: -1669.683 where: short stacking energy: -681.395 Base-Backbone interact. energy: 0.721 local terms energy: -646.176443 where: bonds (distance) C4'-P energy: -114.874 bonds (distance) P-C4' energy: -110.704 flat angles C4'-P-C4' energy: -140.933 flat angles P-C4'-P energy: -93.105 tors. eta vs tors. theta energy: -186.560 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2265.416782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.416782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.639902 (E_RNA) where: Base-Base interactions energy: -1615.933 where: short stacking energy: -681.881 Base-Backbone interact. energy: -2.030 local terms energy: -652.677149 where: bonds (distance) C4'-P energy: -125.252 bonds (distance) P-C4' energy: -111.277 flat angles C4'-P-C4' energy: -138.829 flat angles P-C4'-P energy: -76.739 tors. eta vs tors. theta energy: -200.580 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2264.845422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.845422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.942352 (E_RNA) where: Base-Base interactions energy: -1661.310 where: short stacking energy: -681.399 Base-Backbone interact. energy: -3.754 local terms energy: -603.878659 where: bonds (distance) C4'-P energy: -101.992 bonds (distance) P-C4' energy: -102.202 flat angles C4'-P-C4' energy: -133.961 flat angles P-C4'-P energy: -84.536 tors. eta vs tors. theta energy: -181.188 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: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -2172.277859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.277859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.048470 (E_RNA) where: Base-Base interactions energy: -1539.282 where: short stacking energy: -640.250 Base-Backbone interact. energy: -3.188 local terms energy: -634.578152 where: bonds (distance) C4'-P energy: -103.464 bonds (distance) P-C4' energy: -116.996 flat angles C4'-P-C4' energy: -136.440 flat angles P-C4'-P energy: -78.176 tors. eta vs tors. theta energy: -199.501 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: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -2130.673021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.673021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.564362 (E_RNA) where: Base-Base interactions energy: -1523.755 where: short stacking energy: -643.383 Base-Backbone interact. energy: -0.182 local terms energy: -611.628011 where: bonds (distance) C4'-P energy: -95.934 bonds (distance) P-C4' energy: -109.793 flat angles C4'-P-C4' energy: -139.669 flat angles P-C4'-P energy: -79.688 tors. eta vs tors. theta energy: -186.545 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -2059.460911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.460911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.139060 (E_RNA) where: Base-Base interactions energy: -1503.519 where: short stacking energy: -597.965 Base-Backbone interact. energy: -0.787 local terms energy: -564.832099 where: bonds (distance) C4'-P energy: -99.873 bonds (distance) P-C4' energy: -107.200 flat angles C4'-P-C4' energy: -132.479 flat angles P-C4'-P energy: -62.221 tors. eta vs tors. theta energy: -163.059 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2582.765438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.765438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.443130 (E_RNA) where: Base-Base interactions energy: -1854.134 where: short stacking energy: -761.616 Base-Backbone interact. energy: -2.085 local terms energy: -731.224149 where: bonds (distance) C4'-P energy: -130.133 bonds (distance) P-C4' energy: -125.880 flat angles C4'-P-C4' energy: -153.710 flat angles P-C4'-P energy: -103.093 tors. eta vs tors. theta energy: -218.407 Dist. restrs. and SS energy: 4.678 (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: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2522.956661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.956661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.225472 (E_RNA) where: Base-Base interactions energy: -1808.591 where: short stacking energy: -713.116 Base-Backbone interact. energy: -3.589 local terms energy: -713.045285 where: bonds (distance) C4'-P energy: -119.597 bonds (distance) P-C4' energy: -132.776 flat angles C4'-P-C4' energy: -153.028 flat angles P-C4'-P energy: -86.911 tors. eta vs tors. theta energy: -220.733 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2453.570411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.570411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.333936 (E_RNA) where: Base-Base interactions energy: -1764.459 where: short stacking energy: -724.337 Base-Backbone interact. energy: -1.080 local terms energy: -691.795569 where: bonds (distance) C4'-P energy: -121.175 bonds (distance) P-C4' energy: -118.990 flat angles C4'-P-C4' energy: -147.750 flat angles P-C4'-P energy: -87.979 tors. eta vs tors. theta energy: -215.900 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: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2414.366738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.366738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.732047 (E_RNA) where: Base-Base interactions energy: -1728.222 where: short stacking energy: -708.381 Base-Backbone interact. energy: 0.047 local terms energy: -695.557522 where: bonds (distance) C4'-P energy: -111.846 bonds (distance) P-C4' energy: -127.272 flat angles C4'-P-C4' energy: -146.966 flat angles P-C4'-P energy: -105.495 tors. eta vs tors. theta energy: -203.977 Dist. restrs. and SS energy: 9.365 (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: 319 Temperature: 1.100000 Total energy: -2304.904366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.904366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.989892 (E_RNA) where: Base-Base interactions energy: -1663.667 where: short stacking energy: -695.505 Base-Backbone interact. energy: -2.883 local terms energy: -643.439632 where: bonds (distance) C4'-P energy: -103.672 bonds (distance) P-C4' energy: -120.578 flat angles C4'-P-C4' energy: -133.711 flat angles P-C4'-P energy: -85.361 tors. eta vs tors. theta energy: -200.118 Dist. restrs. and SS energy: 5.086 (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: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2268.111000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.111000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.493319 (E_RNA) where: Base-Base interactions energy: -1622.074 where: short stacking energy: -658.776 Base-Backbone interact. energy: -2.427 local terms energy: -647.992877 where: bonds (distance) C4'-P energy: -108.260 bonds (distance) P-C4' energy: -114.959 flat angles C4'-P-C4' energy: -144.999 flat angles P-C4'-P energy: -87.297 tors. eta vs tors. theta energy: -192.478 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: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2230.815822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.815822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.540572 (E_RNA) where: Base-Base interactions energy: -1629.956 where: short stacking energy: -654.961 Base-Backbone interact. energy: -0.063 local terms energy: -604.522494 where: bonds (distance) C4'-P energy: -101.026 bonds (distance) P-C4' energy: -104.857 flat angles C4'-P-C4' energy: -126.127 flat angles P-C4'-P energy: -90.769 tors. eta vs tors. theta energy: -181.744 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -2156.089482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.089482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.604221 (E_RNA) where: Base-Base interactions energy: -1553.102 where: short stacking energy: -630.964 Base-Backbone interact. energy: -3.784 local terms energy: -606.718286 where: bonds (distance) C4'-P energy: -98.537 bonds (distance) P-C4' energy: -121.641 flat angles C4'-P-C4' energy: -132.934 flat angles P-C4'-P energy: -75.412 tors. eta vs tors. theta energy: -178.195 Dist. restrs. and SS energy: 7.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -2119.689617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.689617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.715337 (E_RNA) where: Base-Base interactions energy: -1534.439 where: short stacking energy: -597.483 Base-Backbone interact. energy: -1.870 local terms energy: -592.406563 where: bonds (distance) C4'-P energy: -108.387 bonds (distance) P-C4' energy: -102.300 flat angles C4'-P-C4' energy: -109.720 flat angles P-C4'-P energy: -81.803 tors. eta vs tors. theta energy: -190.197 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: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -2040.040575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.040575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.916618 (E_RNA) where: Base-Base interactions energy: -1471.038 where: short stacking energy: -602.385 Base-Backbone interact. energy: -2.352 local terms energy: -573.526231 where: bonds (distance) C4'-P energy: -92.779 bonds (distance) P-C4' energy: -107.702 flat angles C4'-P-C4' energy: -122.459 flat angles P-C4'-P energy: -68.140 tors. eta vs tors. theta energy: -182.447 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: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2564.513489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.513489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.588950 (E_RNA) where: Base-Base interactions energy: -1822.093 where: short stacking energy: -767.726 Base-Backbone interact. energy: -2.094 local terms energy: -741.402569 where: bonds (distance) C4'-P energy: -121.125 bonds (distance) P-C4' energy: -141.627 flat angles C4'-P-C4' energy: -153.499 flat angles P-C4'-P energy: -101.182 tors. eta vs tors. theta energy: -223.970 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2539.799235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.799235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.941579 (E_RNA) where: Base-Base interactions energy: -1803.263 where: short stacking energy: -734.005 Base-Backbone interact. energy: -3.012 local terms energy: -736.665888 where: bonds (distance) C4'-P energy: -132.126 bonds (distance) P-C4' energy: -139.229 flat angles C4'-P-C4' energy: -153.909 flat angles P-C4'-P energy: -99.542 tors. eta vs tors. theta energy: -211.860 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: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2477.514858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.514858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.831218 (E_RNA) where: Base-Base interactions energy: -1776.098 where: short stacking energy: -728.207 Base-Backbone interact. energy: -2.212 local terms energy: -703.521269 where: bonds (distance) C4'-P energy: -124.064 bonds (distance) P-C4' energy: -127.357 flat angles C4'-P-C4' energy: -140.606 flat angles P-C4'-P energy: -99.297 tors. eta vs tors. theta energy: -212.196 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2421.804556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.804556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.614172 (E_RNA) where: Base-Base interactions energy: -1738.684 where: short stacking energy: -705.409 Base-Backbone interact. energy: 5.118 local terms energy: -692.047892 where: bonds (distance) C4'-P energy: -119.328 bonds (distance) P-C4' energy: -121.712 flat angles C4'-P-C4' energy: -143.418 flat angles P-C4'-P energy: -87.680 tors. eta vs tors. theta energy: -219.910 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: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2344.367051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.367051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.196288 (E_RNA) where: Base-Base interactions energy: -1647.101 where: short stacking energy: -714.977 Base-Backbone interact. energy: -3.752 local terms energy: -701.343123 where: bonds (distance) C4'-P energy: -124.212 bonds (distance) P-C4' energy: -131.266 flat angles C4'-P-C4' energy: -147.076 flat angles P-C4'-P energy: -88.387 tors. eta vs tors. theta energy: -210.404 Dist. restrs. and SS energy: 7.829 (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: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2272.329845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.329845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.078956 (E_RNA) where: Base-Base interactions energy: -1635.997 where: short stacking energy: -670.862 Base-Backbone interact. energy: -0.817 local terms energy: -640.264796 where: bonds (distance) C4'-P energy: -117.142 bonds (distance) P-C4' energy: -120.377 flat angles C4'-P-C4' energy: -122.522 flat angles P-C4'-P energy: -83.036 tors. eta vs tors. theta energy: -197.187 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2219.285943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.285943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.804714 (E_RNA) where: Base-Base interactions energy: -1592.396 where: short stacking energy: -636.099 Base-Backbone interact. energy: 3.276 local terms energy: -636.685009 where: bonds (distance) C4'-P energy: -111.306 bonds (distance) P-C4' energy: -107.020 flat angles C4'-P-C4' energy: -149.524 flat angles P-C4'-P energy: -86.681 tors. eta vs tors. theta energy: -182.153 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: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -2151.802646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.802646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.601923 (E_RNA) where: Base-Base interactions energy: -1554.181 where: short stacking energy: -635.583 Base-Backbone interact. energy: -0.263 local terms energy: -603.158601 where: bonds (distance) C4'-P energy: -86.361 bonds (distance) P-C4' energy: -109.810 flat angles C4'-P-C4' energy: -132.464 flat angles P-C4'-P energy: -89.615 tors. eta vs tors. theta energy: -184.908 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -2168.167998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.167998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.597957 (E_RNA) where: Base-Base interactions energy: -1598.792 where: short stacking energy: -646.115 Base-Backbone interact. energy: -1.220 local terms energy: -573.585774 where: bonds (distance) C4'-P energy: -92.897 bonds (distance) P-C4' energy: -94.882 flat angles C4'-P-C4' energy: -121.843 flat angles P-C4'-P energy: -77.760 tors. eta vs tors. theta energy: -186.204 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -2059.968022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.968022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.645713 (E_RNA) where: Base-Base interactions energy: -1506.999 where: short stacking energy: -607.559 Base-Backbone interact. energy: 0.774 local terms energy: -557.421202 where: bonds (distance) C4'-P energy: -92.065 bonds (distance) P-C4' energy: -101.857 flat angles C4'-P-C4' energy: -114.504 flat angles P-C4'-P energy: -80.766 tors. eta vs tors. theta energy: -168.229 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: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2562.270219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.270219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.009536 (E_RNA) where: Base-Base interactions energy: -1825.745 where: short stacking energy: -742.940 Base-Backbone interact. energy: -1.733 local terms energy: -736.532009 where: bonds (distance) C4'-P energy: -130.235 bonds (distance) P-C4' energy: -130.752 flat angles C4'-P-C4' energy: -146.659 flat angles P-C4'-P energy: -110.436 tors. eta vs tors. theta energy: -218.450 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2526.336297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.336297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.441830 (E_RNA) where: Base-Base interactions energy: -1816.057 where: short stacking energy: -758.402 Base-Backbone interact. energy: -1.086 local terms energy: -712.299251 where: bonds (distance) C4'-P energy: -106.025 bonds (distance) P-C4' energy: -132.613 flat angles C4'-P-C4' energy: -149.922 flat angles P-C4'-P energy: -105.374 tors. eta vs tors. theta energy: -218.365 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: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2451.401886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.401886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.219783 (E_RNA) where: Base-Base interactions energy: -1738.889 where: short stacking energy: -723.702 Base-Backbone interact. energy: -0.874 local terms energy: -714.456389 where: bonds (distance) C4'-P energy: -118.982 bonds (distance) P-C4' energy: -139.125 flat angles C4'-P-C4' energy: -152.856 flat angles P-C4'-P energy: -90.555 tors. eta vs tors. theta energy: -212.939 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: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2414.008934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.008934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.858818 (E_RNA) where: Base-Base interactions energy: -1715.561 where: short stacking energy: -715.085 Base-Backbone interact. energy: -3.125 local terms energy: -698.172564 where: bonds (distance) C4'-P energy: -123.418 bonds (distance) P-C4' energy: -119.305 flat angles C4'-P-C4' energy: -146.031 flat angles P-C4'-P energy: -99.485 tors. eta vs tors. theta energy: -209.934 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: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2362.749480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.749480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.393144 (E_RNA) where: Base-Base interactions energy: -1699.454 where: short stacking energy: -712.648 Base-Backbone interact. energy: -1.648 local terms energy: -664.290769 where: bonds (distance) C4'-P energy: -111.509 bonds (distance) P-C4' energy: -107.730 flat angles C4'-P-C4' energy: -134.041 flat angles P-C4'-P energy: -97.654 tors. eta vs tors. theta energy: -213.357 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -2314.777881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.777881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.876304 (E_RNA) where: Base-Base interactions energy: -1661.724 where: short stacking energy: -670.184 Base-Backbone interact. energy: -2.910 local terms energy: -653.242827 where: bonds (distance) C4'-P energy: -122.767 bonds (distance) P-C4' energy: -123.584 flat angles C4'-P-C4' energy: -125.830 flat angles P-C4'-P energy: -85.277 tors. eta vs tors. theta energy: -195.785 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: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2201.519754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.519754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.498471 (E_RNA) where: Base-Base interactions energy: -1620.591 where: short stacking energy: -675.089 Base-Backbone interact. energy: -3.214 local terms energy: -580.694093 where: bonds (distance) C4'-P energy: -105.481 bonds (distance) P-C4' energy: -108.115 flat angles C4'-P-C4' energy: -117.317 flat angles P-C4'-P energy: -74.368 tors. eta vs tors. theta energy: -175.413 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: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -2203.804196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.804196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.031491 (E_RNA) where: Base-Base interactions energy: -1620.693 where: short stacking energy: -666.096 Base-Backbone interact. energy: -0.231 local terms energy: -586.108038 where: bonds (distance) C4'-P energy: -91.970 bonds (distance) P-C4' energy: -108.773 flat angles C4'-P-C4' energy: -127.688 flat angles P-C4'-P energy: -75.166 tors. eta vs tors. theta energy: -182.511 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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -2133.849318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.849318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.804873 (E_RNA) where: Base-Base interactions energy: -1536.046 where: short stacking energy: -630.628 Base-Backbone interact. energy: 0.569 local terms energy: -604.327590 where: bonds (distance) C4'-P energy: -109.777 bonds (distance) P-C4' energy: -106.838 flat angles C4'-P-C4' energy: -127.426 flat angles P-C4'-P energy: -77.046 tors. eta vs tors. theta energy: -183.240 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -2051.110458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.110458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.930371 (E_RNA) where: Base-Base interactions energy: -1470.060 where: short stacking energy: -587.973 Base-Backbone interact. energy: 0.225 local terms energy: -588.096111 where: bonds (distance) C4'-P energy: -110.616 bonds (distance) P-C4' energy: -96.238 flat angles C4'-P-C4' energy: -114.643 flat angles P-C4'-P energy: -87.620 tors. eta vs tors. theta energy: -178.980 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2555.663544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.663544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.759574 (E_RNA) where: Base-Base interactions energy: -1821.394 where: short stacking energy: -748.107 Base-Backbone interact. energy: -0.501 local terms energy: -736.864601 where: bonds (distance) C4'-P energy: -125.371 bonds (distance) P-C4' energy: -128.829 flat angles C4'-P-C4' energy: -152.478 flat angles P-C4'-P energy: -105.904 tors. eta vs tors. theta energy: -224.282 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2527.517250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.517250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.174139 (E_RNA) where: Base-Base interactions energy: -1803.253 where: short stacking energy: -733.679 Base-Backbone interact. energy: -1.875 local terms energy: -725.045801 where: bonds (distance) C4'-P energy: -121.678 bonds (distance) P-C4' energy: -138.616 flat angles C4'-P-C4' energy: -145.072 flat angles P-C4'-P energy: -101.003 tors. eta vs tors. theta energy: -218.678 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2457.907338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.907338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.737341 (E_RNA) where: Base-Base interactions energy: -1751.979 where: short stacking energy: -733.333 Base-Backbone interact. energy: -4.085 local terms energy: -704.673079 where: bonds (distance) C4'-P energy: -117.636 bonds (distance) P-C4' energy: -127.132 flat angles C4'-P-C4' energy: -148.921 flat angles P-C4'-P energy: -101.839 tors. eta vs tors. theta energy: -209.145 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: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2398.359940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.359940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.332970 (E_RNA) where: Base-Base interactions energy: -1711.101 where: short stacking energy: -730.382 Base-Backbone interact. energy: 0.280 local terms energy: -690.511676 where: bonds (distance) C4'-P energy: -116.342 bonds (distance) P-C4' energy: -130.719 flat angles C4'-P-C4' energy: -147.280 flat angles P-C4'-P energy: -85.057 tors. eta vs tors. theta energy: -211.113 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: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2353.279360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.279360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.678445 (E_RNA) where: Base-Base interactions energy: -1664.124 where: short stacking energy: -685.134 Base-Backbone interact. energy: -3.100 local terms energy: -690.454592 where: bonds (distance) C4'-P energy: -127.490 bonds (distance) P-C4' energy: -128.218 flat angles C4'-P-C4' energy: -140.395 flat angles P-C4'-P energy: -90.800 tors. eta vs tors. theta energy: -203.551 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2288.955351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.955351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.490436 (E_RNA) where: Base-Base interactions energy: -1649.413 where: short stacking energy: -649.373 Base-Backbone interact. energy: -2.145 local terms energy: -644.932893 where: bonds (distance) C4'-P energy: -118.221 bonds (distance) P-C4' energy: -116.449 flat angles C4'-P-C4' energy: -133.872 flat angles P-C4'-P energy: -83.755 tors. eta vs tors. theta energy: -192.636 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2213.342133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.342133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.775080 (E_RNA) where: Base-Base interactions energy: -1603.601 where: short stacking energy: -656.049 Base-Backbone interact. energy: -0.280 local terms energy: -612.893823 where: bonds (distance) C4'-P energy: -102.441 bonds (distance) P-C4' energy: -106.319 flat angles C4'-P-C4' energy: -135.124 flat angles P-C4'-P energy: -80.672 tors. eta vs tors. theta energy: -188.338 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -2146.947437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.947437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.890255 (E_RNA) where: Base-Base interactions energy: -1546.615 where: short stacking energy: -636.286 Base-Backbone interact. energy: -2.042 local terms energy: -608.233029 where: bonds (distance) C4'-P energy: -106.584 bonds (distance) P-C4' energy: -99.191 flat angles C4'-P-C4' energy: -130.309 flat angles P-C4'-P energy: -82.792 tors. eta vs tors. theta energy: -189.357 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -2128.015172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.015172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.046409 (E_RNA) where: Base-Base interactions energy: -1540.842 where: short stacking energy: -609.880 Base-Backbone interact. energy: -3.195 local terms energy: -587.009059 where: bonds (distance) C4'-P energy: -108.447 bonds (distance) P-C4' energy: -107.865 flat angles C4'-P-C4' energy: -124.805 flat angles P-C4'-P energy: -67.149 tors. eta vs tors. theta energy: -178.743 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: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -2041.163291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.163291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.363015 (E_RNA) where: Base-Base interactions energy: -1527.483 where: short stacking energy: -613.032 Base-Backbone interact. energy: -2.060 local terms energy: -518.819834 where: bonds (distance) C4'-P energy: -82.886 bonds (distance) P-C4' energy: -95.210 flat angles C4'-P-C4' energy: -108.949 flat angles P-C4'-P energy: -68.164 tors. eta vs tors. theta energy: -163.611 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2570.637068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.637068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.380038 (E_RNA) where: Base-Base interactions energy: -1869.975 where: short stacking energy: -775.790 Base-Backbone interact. energy: -3.018 local terms energy: -699.386865 where: bonds (distance) C4'-P energy: -111.470 bonds (distance) P-C4' energy: -114.156 flat angles C4'-P-C4' energy: -155.964 flat angles P-C4'-P energy: -102.533 tors. eta vs tors. theta energy: -215.264 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2540.424889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.424889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.789651 (E_RNA) where: Base-Base interactions energy: -1820.192 where: short stacking energy: -747.945 Base-Backbone interact. energy: -2.493 local terms energy: -721.105339 where: bonds (distance) C4'-P energy: -123.775 bonds (distance) P-C4' energy: -114.852 flat angles C4'-P-C4' energy: -147.297 flat angles P-C4'-P energy: -112.940 tors. eta vs tors. theta energy: -222.241 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: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2457.387996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.387996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.913870 (E_RNA) where: Base-Base interactions energy: -1765.568 where: short stacking energy: -718.360 Base-Backbone interact. energy: -3.531 local terms energy: -693.814253 where: bonds (distance) C4'-P energy: -127.597 bonds (distance) P-C4' energy: -118.609 flat angles C4'-P-C4' energy: -134.229 flat angles P-C4'-P energy: -97.264 tors. eta vs tors. theta energy: -216.116 Dist. restrs. and SS energy: 5.526 (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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2440.893811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.893811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.301052 (E_RNA) where: Base-Base interactions energy: -1750.695 where: short stacking energy: -742.374 Base-Backbone interact. energy: -3.376 local terms energy: -689.229454 where: bonds (distance) C4'-P energy: -123.127 bonds (distance) P-C4' energy: -117.320 flat angles C4'-P-C4' energy: -139.972 flat angles P-C4'-P energy: -99.754 tors. eta vs tors. theta energy: -209.056 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: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2355.932524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.932524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.514427 (E_RNA) where: Base-Base interactions energy: -1726.817 where: short stacking energy: -688.907 Base-Backbone interact. energy: -2.727 local terms energy: -629.970561 where: bonds (distance) C4'-P energy: -93.044 bonds (distance) P-C4' energy: -124.306 flat angles C4'-P-C4' energy: -137.590 flat angles P-C4'-P energy: -85.018 tors. eta vs tors. theta energy: -190.013 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2282.760682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.760682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.303838 (E_RNA) where: Base-Base interactions energy: -1628.282 where: short stacking energy: -655.669 Base-Backbone interact. energy: -2.543 local terms energy: -658.479603 where: bonds (distance) C4'-P energy: -118.801 bonds (distance) P-C4' energy: -112.569 flat angles C4'-P-C4' energy: -136.183 flat angles P-C4'-P energy: -93.351 tors. eta vs tors. theta energy: -197.575 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -2192.855172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.855172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.773100 (E_RNA) where: Base-Base interactions energy: -1591.606 where: short stacking energy: -641.839 Base-Backbone interact. energy: -2.435 local terms energy: -602.732136 where: bonds (distance) C4'-P energy: -92.313 bonds (distance) P-C4' energy: -104.811 flat angles C4'-P-C4' energy: -139.270 flat angles P-C4'-P energy: -77.388 tors. eta vs tors. theta energy: -188.950 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: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -2132.571894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.571894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.146593 (E_RNA) where: Base-Base interactions energy: -1517.604 where: short stacking energy: -641.380 Base-Backbone interact. energy: -2.311 local terms energy: -619.231555 where: bonds (distance) C4'-P energy: -105.759 bonds (distance) P-C4' energy: -92.204 flat angles C4'-P-C4' energy: -135.261 flat angles P-C4'-P energy: -93.179 tors. eta vs tors. theta energy: -192.828 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -2137.802378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.802378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.653165 (E_RNA) where: Base-Base interactions energy: -1565.740 where: short stacking energy: -635.707 Base-Backbone interact. energy: -0.232 local terms energy: -575.681431 where: bonds (distance) C4'-P energy: -76.782 bonds (distance) P-C4' energy: -116.415 flat angles C4'-P-C4' energy: -111.985 flat angles P-C4'-P energy: -78.927 tors. eta vs tors. theta energy: -191.572 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -2024.793836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.793836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.049320 (E_RNA) where: Base-Base interactions energy: -1462.847 where: short stacking energy: -588.798 Base-Backbone interact. energy: -0.981 local terms energy: -571.221979 where: bonds (distance) C4'-P energy: -99.838 bonds (distance) P-C4' energy: -102.300 flat angles C4'-P-C4' energy: -119.701 flat angles P-C4'-P energy: -81.062 tors. eta vs tors. theta energy: -168.321 Dist. restrs. and SS energy: 10.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2571.269633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.269633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.554036 (E_RNA) where: Base-Base interactions energy: -1856.099 where: short stacking energy: -767.209 Base-Backbone interact. energy: 1.343 local terms energy: -718.797416 where: bonds (distance) C4'-P energy: -117.453 bonds (distance) P-C4' energy: -121.901 flat angles C4'-P-C4' energy: -152.480 flat angles P-C4'-P energy: -97.184 tors. eta vs tors. theta energy: -229.780 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2535.854914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.854914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.784350 (E_RNA) where: Base-Base interactions energy: -1833.756 where: short stacking energy: -755.950 Base-Backbone interact. energy: -3.045 local terms energy: -701.983081 where: bonds (distance) C4'-P energy: -113.946 bonds (distance) P-C4' energy: -120.942 flat angles C4'-P-C4' energy: -157.265 flat angles P-C4'-P energy: -105.355 tors. eta vs tors. theta energy: -204.475 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: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2453.009656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.009656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.109035 (E_RNA) where: Base-Base interactions energy: -1732.380 where: short stacking energy: -705.220 Base-Backbone interact. energy: -2.420 local terms energy: -722.308318 where: bonds (distance) C4'-P energy: -127.778 bonds (distance) P-C4' energy: -135.055 flat angles C4'-P-C4' energy: -145.148 flat angles P-C4'-P energy: -106.545 tors. eta vs tors. theta energy: -207.784 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2416.662645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.662645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.149042 (E_RNA) where: Base-Base interactions energy: -1727.464 where: short stacking energy: -705.355 Base-Backbone interact. energy: 0.881 local terms energy: -693.566149 where: bonds (distance) C4'-P energy: -122.207 bonds (distance) P-C4' energy: -128.944 flat angles C4'-P-C4' energy: -134.529 flat angles P-C4'-P energy: -99.106 tors. eta vs tors. theta energy: -208.780 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2356.950417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.950417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.900718 (E_RNA) where: Base-Base interactions energy: -1709.966 where: short stacking energy: -691.943 Base-Backbone interact. energy: -0.521 local terms energy: -650.413310 where: bonds (distance) C4'-P energy: -100.797 bonds (distance) P-C4' energy: -131.592 flat angles C4'-P-C4' energy: -129.697 flat angles P-C4'-P energy: -89.267 tors. eta vs tors. theta energy: -199.061 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2313.666596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.666596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.157782 (E_RNA) where: Base-Base interactions energy: -1692.290 where: short stacking energy: -663.114 Base-Backbone interact. energy: 0.221 local terms energy: -625.088085 where: bonds (distance) C4'-P energy: -98.166 bonds (distance) P-C4' energy: -111.478 flat angles C4'-P-C4' energy: -130.715 flat angles P-C4'-P energy: -85.816 tors. eta vs tors. theta energy: -198.913 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2197.752294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.752294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.969025 (E_RNA) where: Base-Base interactions energy: -1580.304 where: short stacking energy: -640.221 Base-Backbone interact. energy: -1.754 local terms energy: -617.911788 where: bonds (distance) C4'-P energy: -91.905 bonds (distance) P-C4' energy: -121.308 flat angles C4'-P-C4' energy: -133.837 flat angles P-C4'-P energy: -91.257 tors. eta vs tors. theta energy: -179.604 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -2211.895487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.895487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.794819 (E_RNA) where: Base-Base interactions energy: -1594.218 where: short stacking energy: -652.472 Base-Backbone interact. energy: -0.917 local terms energy: -622.659705 where: bonds (distance) C4'-P energy: -104.587 bonds (distance) P-C4' energy: -119.848 flat angles C4'-P-C4' energy: -115.900 flat angles P-C4'-P energy: -94.458 tors. eta vs tors. theta energy: -187.868 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -2107.041906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.041906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.938883 (E_RNA) where: Base-Base interactions energy: -1516.687 where: short stacking energy: -641.133 Base-Backbone interact. energy: -0.235 local terms energy: -595.016724 where: bonds (distance) C4'-P energy: -104.667 bonds (distance) P-C4' energy: -122.003 flat angles C4'-P-C4' energy: -118.422 flat angles P-C4'-P energy: -59.898 tors. eta vs tors. theta energy: -190.027 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -2043.060091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.060091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.456802 (E_RNA) where: Base-Base interactions energy: -1503.175 where: short stacking energy: -609.694 Base-Backbone interact. energy: 9.995 local terms energy: -554.276749 where: bonds (distance) C4'-P energy: -99.159 bonds (distance) P-C4' energy: -84.619 flat angles C4'-P-C4' energy: -125.322 flat angles P-C4'-P energy: -69.200 tors. eta vs tors. theta energy: -175.976 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2583.119182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.119182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.944517 (E_RNA) where: Base-Base interactions energy: -1832.963 where: short stacking energy: -753.041 Base-Backbone interact. energy: -2.438 local terms energy: -750.544406 where: bonds (distance) C4'-P energy: -128.135 bonds (distance) P-C4' energy: -139.345 flat angles C4'-P-C4' energy: -151.288 flat angles P-C4'-P energy: -100.329 tors. eta vs tors. theta energy: -231.448 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2541.146840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.146840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.140039 (E_RNA) where: Base-Base interactions energy: -1813.140 where: short stacking energy: -738.283 Base-Backbone interact. energy: -2.411 local terms energy: -728.588716 where: bonds (distance) C4'-P energy: -123.362 bonds (distance) P-C4' energy: -130.773 flat angles C4'-P-C4' energy: -148.478 flat angles P-C4'-P energy: -111.770 tors. eta vs tors. theta energy: -214.205 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: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2458.379964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.379964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.020707 (E_RNA) where: Base-Base interactions energy: -1754.313 where: short stacking energy: -702.263 Base-Backbone interact. energy: -2.624 local terms energy: -705.084102 where: bonds (distance) C4'-P energy: -122.015 bonds (distance) P-C4' energy: -116.274 flat angles C4'-P-C4' energy: -153.373 flat angles P-C4'-P energy: -103.221 tors. eta vs tors. theta energy: -210.202 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2440.231703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.231703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.840453 (E_RNA) where: Base-Base interactions energy: -1765.161 where: short stacking energy: -719.641 Base-Backbone interact. energy: -0.233 local terms energy: -677.445838 where: bonds (distance) C4'-P energy: -110.798 bonds (distance) P-C4' energy: -120.170 flat angles C4'-P-C4' energy: -143.996 flat angles P-C4'-P energy: -96.775 tors. eta vs tors. theta energy: -205.707 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2379.644829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.644829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.231150 (E_RNA) where: Base-Base interactions energy: -1689.437 where: short stacking energy: -695.332 Base-Backbone interact. energy: -3.089 local terms energy: -690.705401 where: bonds (distance) C4'-P energy: -131.284 bonds (distance) P-C4' energy: -119.108 flat angles C4'-P-C4' energy: -145.182 flat angles P-C4'-P energy: -91.894 tors. eta vs tors. theta energy: -203.237 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2302.512024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.512024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.822981 (E_RNA) where: Base-Base interactions energy: -1660.223 where: short stacking energy: -683.792 Base-Backbone interact. energy: -2.931 local terms energy: -642.669218 where: bonds (distance) C4'-P energy: -110.764 bonds (distance) P-C4' energy: -107.356 flat angles C4'-P-C4' energy: -125.721 flat angles P-C4'-P energy: -92.001 tors. eta vs tors. theta energy: -206.827 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: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2254.286029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.286029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.310777 (E_RNA) where: Base-Base interactions energy: -1656.783 where: short stacking energy: -680.906 Base-Backbone interact. energy: -3.361 local terms energy: -598.167102 where: bonds (distance) C4'-P energy: -76.353 bonds (distance) P-C4' energy: -115.616 flat angles C4'-P-C4' energy: -124.130 flat angles P-C4'-P energy: -88.809 tors. eta vs tors. theta energy: -193.260 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: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -2184.851786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.851786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.488638 (E_RNA) where: Base-Base interactions energy: -1555.065 where: short stacking energy: -642.198 Base-Backbone interact. energy: -0.526 local terms energy: -632.897155 where: bonds (distance) C4'-P energy: -119.858 bonds (distance) P-C4' energy: -110.925 flat angles C4'-P-C4' energy: -122.678 flat angles P-C4'-P energy: -100.160 tors. eta vs tors. theta energy: -179.275 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: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -2104.177200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.177200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.655021 (E_RNA) where: Base-Base interactions energy: -1528.536 where: short stacking energy: -595.255 Base-Backbone interact. energy: -3.041 local terms energy: -578.078201 where: bonds (distance) C4'-P energy: -99.111 bonds (distance) P-C4' energy: -100.194 flat angles C4'-P-C4' energy: -127.027 flat angles P-C4'-P energy: -75.050 tors. eta vs tors. theta energy: -176.697 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -2057.521180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.521180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.004709 (E_RNA) where: Base-Base interactions energy: -1478.435 where: short stacking energy: -600.209 Base-Backbone interact. energy: 0.526 local terms energy: -585.095643 where: bonds (distance) C4'-P energy: -104.448 bonds (distance) P-C4' energy: -99.873 flat angles C4'-P-C4' energy: -128.293 flat angles P-C4'-P energy: -75.281 tors. eta vs tors. theta energy: -177.200 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2573.578500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.578500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.066530 (E_RNA) where: Base-Base interactions energy: -1831.410 where: short stacking energy: -752.285 Base-Backbone interact. energy: -2.067 local terms energy: -742.589958 where: bonds (distance) C4'-P energy: -138.277 bonds (distance) P-C4' energy: -136.723 flat angles C4'-P-C4' energy: -148.815 flat angles P-C4'-P energy: -100.299 tors. eta vs tors. theta energy: -218.477 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: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2541.976569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.976569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.323697 (E_RNA) where: Base-Base interactions energy: -1811.756 where: short stacking energy: -738.937 Base-Backbone interact. energy: -4.009 local terms energy: -729.558989 where: bonds (distance) C4'-P energy: -121.735 bonds (distance) P-C4' energy: -133.444 flat angles C4'-P-C4' energy: -155.772 flat angles P-C4'-P energy: -97.184 tors. eta vs tors. theta energy: -221.423 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2448.348878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.348878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.559655 (E_RNA) where: Base-Base interactions energy: -1767.266 where: short stacking energy: -722.209 Base-Backbone interact. energy: -2.279 local terms energy: -682.014873 where: bonds (distance) C4'-P energy: -110.263 bonds (distance) P-C4' energy: -118.946 flat angles C4'-P-C4' energy: -152.801 flat angles P-C4'-P energy: -92.728 tors. eta vs tors. theta energy: -207.277 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: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2390.129821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.129821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.027190 (E_RNA) where: Base-Base interactions energy: -1732.286 where: short stacking energy: -698.290 Base-Backbone interact. energy: -1.412 local terms energy: -659.329150 where: bonds (distance) C4'-P energy: -116.787 bonds (distance) P-C4' energy: -126.617 flat angles C4'-P-C4' energy: -129.722 flat angles P-C4'-P energy: -86.426 tors. eta vs tors. theta energy: -199.778 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: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2358.449415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.449415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.337551 (E_RNA) where: Base-Base interactions energy: -1693.179 where: short stacking energy: -711.884 Base-Backbone interact. energy: 0.866 local terms energy: -671.024845 where: bonds (distance) C4'-P energy: -94.013 bonds (distance) P-C4' energy: -136.761 flat angles C4'-P-C4' energy: -135.422 flat angles P-C4'-P energy: -99.665 tors. eta vs tors. theta energy: -205.165 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2269.190297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.190297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.870609 (E_RNA) where: Base-Base interactions energy: -1602.169 where: short stacking energy: -647.630 Base-Backbone interact. energy: -2.728 local terms energy: -666.973657 where: bonds (distance) C4'-P energy: -106.778 bonds (distance) P-C4' energy: -127.229 flat angles C4'-P-C4' energy: -126.829 flat angles P-C4'-P energy: -96.541 tors. eta vs tors. theta energy: -209.596 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2240.870129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.870129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.410737 (E_RNA) where: Base-Base interactions energy: -1634.225 where: short stacking energy: -666.657 Base-Backbone interact. energy: -1.637 local terms energy: -610.548048 where: bonds (distance) C4'-P energy: -90.593 bonds (distance) P-C4' energy: -117.814 flat angles C4'-P-C4' energy: -127.221 flat angles P-C4'-P energy: -88.706 tors. eta vs tors. theta energy: -186.214 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2237.206272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.206272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.865167 (E_RNA) where: Base-Base interactions energy: -1606.314 where: short stacking energy: -659.955 Base-Backbone interact. energy: -1.125 local terms energy: -633.426253 where: bonds (distance) C4'-P energy: -105.840 bonds (distance) P-C4' energy: -113.468 flat angles C4'-P-C4' energy: -142.779 flat angles P-C4'-P energy: -80.508 tors. eta vs tors. theta energy: -190.831 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: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -2058.973693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.973693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.630461 (E_RNA) where: Base-Base interactions energy: -1515.429 where: short stacking energy: -616.822 Base-Backbone interact. energy: -2.165 local terms energy: -545.035800 where: bonds (distance) C4'-P energy: -86.822 bonds (distance) P-C4' energy: -107.481 flat angles C4'-P-C4' energy: -111.085 flat angles P-C4'-P energy: -73.665 tors. eta vs tors. theta energy: -165.982 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -2065.909982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.909982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.643253 (E_RNA) where: Base-Base interactions energy: -1485.419 where: short stacking energy: -610.561 Base-Backbone interact. energy: -4.956 local terms energy: -582.267971 where: bonds (distance) C4'-P energy: -98.770 bonds (distance) P-C4' energy: -91.448 flat angles C4'-P-C4' energy: -126.591 flat angles P-C4'-P energy: -82.595 tors. eta vs tors. theta energy: -182.863 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2590.461598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.461598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.942008 (E_RNA) where: Base-Base interactions energy: -1855.361 where: short stacking energy: -779.283 Base-Backbone interact. energy: -1.082 local terms energy: -735.499214 where: bonds (distance) C4'-P energy: -131.840 bonds (distance) P-C4' energy: -136.043 flat angles C4'-P-C4' energy: -146.923 flat angles P-C4'-P energy: -103.127 tors. eta vs tors. theta energy: -217.565 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2523.100251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.100251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.123629 (E_RNA) where: Base-Base interactions energy: -1805.595 where: short stacking energy: -756.017 Base-Backbone interact. energy: -1.991 local terms energy: -718.537272 where: bonds (distance) C4'-P energy: -118.488 bonds (distance) P-C4' energy: -118.605 flat angles C4'-P-C4' energy: -157.739 flat angles P-C4'-P energy: -101.114 tors. eta vs tors. theta energy: -222.591 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2453.239167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.239167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.415002 (E_RNA) where: Base-Base interactions energy: -1754.881 where: short stacking energy: -732.319 Base-Backbone interact. energy: 1.270 local terms energy: -701.803931 where: bonds (distance) C4'-P energy: -128.471 bonds (distance) P-C4' energy: -122.003 flat angles C4'-P-C4' energy: -141.968 flat angles P-C4'-P energy: -103.598 tors. eta vs tors. theta energy: -205.763 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: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2388.783602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.783602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.788741 (E_RNA) where: Base-Base interactions energy: -1713.978 where: short stacking energy: -696.673 Base-Backbone interact. energy: -1.383 local terms energy: -678.427863 where: bonds (distance) C4'-P energy: -125.539 bonds (distance) P-C4' energy: -119.812 flat angles C4'-P-C4' energy: -145.478 flat angles P-C4'-P energy: -91.836 tors. eta vs tors. theta energy: -195.764 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2308.874195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.874195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.012758 (E_RNA) where: Base-Base interactions energy: -1657.432 where: short stacking energy: -683.706 Base-Backbone interact. energy: -2.944 local terms energy: -652.637273 where: bonds (distance) C4'-P energy: -107.554 bonds (distance) P-C4' energy: -114.577 flat angles C4'-P-C4' energy: -139.267 flat angles P-C4'-P energy: -91.048 tors. eta vs tors. theta energy: -200.191 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2326.205577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.205577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.735209 (E_RNA) where: Base-Base interactions energy: -1650.692 where: short stacking energy: -685.306 Base-Backbone interact. energy: -3.234 local terms energy: -674.809604 where: bonds (distance) C4'-P energy: -127.948 bonds (distance) P-C4' energy: -120.168 flat angles C4'-P-C4' energy: -142.802 flat angles P-C4'-P energy: -80.497 tors. eta vs tors. theta energy: -203.393 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: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2211.675683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.675683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.787423 (E_RNA) where: Base-Base interactions energy: -1547.301 where: short stacking energy: -625.416 Base-Backbone interact. energy: -1.163 local terms energy: -668.323394 where: bonds (distance) C4'-P energy: -119.228 bonds (distance) P-C4' energy: -121.022 flat angles C4'-P-C4' energy: -141.811 flat angles P-C4'-P energy: -91.230 tors. eta vs tors. theta energy: -195.032 Dist. restrs. and SS energy: 5.112 (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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -2205.189930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.189930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.490500 (E_RNA) where: Base-Base interactions energy: -1583.083 where: short stacking energy: -684.633 Base-Backbone interact. energy: -2.480 local terms energy: -623.927444 where: bonds (distance) C4'-P energy: -104.477 bonds (distance) P-C4' energy: -106.415 flat angles C4'-P-C4' energy: -125.468 flat angles P-C4'-P energy: -97.994 tors. eta vs tors. theta energy: -189.574 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -2106.008548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.008548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.494673 (E_RNA) where: Base-Base interactions energy: -1514.966 where: short stacking energy: -620.889 Base-Backbone interact. energy: -2.039 local terms energy: -592.488982 where: bonds (distance) C4'-P energy: -78.149 bonds (distance) P-C4' energy: -119.215 flat angles C4'-P-C4' energy: -121.676 flat angles P-C4'-P energy: -80.322 tors. eta vs tors. theta energy: -193.128 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -2031.937117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.937117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.902836 (E_RNA) where: Base-Base interactions energy: -1459.103 where: short stacking energy: -589.620 Base-Backbone interact. energy: -1.372 local terms energy: -582.427699 where: bonds (distance) C4'-P energy: -91.787 bonds (distance) P-C4' energy: -110.444 flat angles C4'-P-C4' energy: -122.252 flat angles P-C4'-P energy: -83.791 tors. eta vs tors. theta energy: -174.153 Dist. restrs. and SS energy: 10.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2577.474701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.474701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.060115 (E_RNA) where: Base-Base interactions energy: -1836.489 where: short stacking energy: -739.825 Base-Backbone interact. energy: -1.097 local terms energy: -742.473727 where: bonds (distance) C4'-P energy: -125.869 bonds (distance) P-C4' energy: -142.556 flat angles C4'-P-C4' energy: -149.841 flat angles P-C4'-P energy: -106.399 tors. eta vs tors. theta energy: -217.809 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2520.275486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.275486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.769179 (E_RNA) where: Base-Base interactions energy: -1810.102 where: short stacking energy: -758.282 Base-Backbone interact. energy: 1.394 local terms energy: -715.061082 where: bonds (distance) C4'-P energy: -116.578 bonds (distance) P-C4' energy: -115.167 flat angles C4'-P-C4' energy: -152.810 flat angles P-C4'-P energy: -107.887 tors. eta vs tors. theta energy: -222.619 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2449.769181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.769181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.860869 (E_RNA) where: Base-Base interactions energy: -1743.195 where: short stacking energy: -747.555 Base-Backbone interact. energy: -0.326 local terms energy: -708.339728 where: bonds (distance) C4'-P energy: -112.678 bonds (distance) P-C4' energy: -127.559 flat angles C4'-P-C4' energy: -155.575 flat angles P-C4'-P energy: -95.558 tors. eta vs tors. theta energy: -216.970 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2469.270824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.270824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.060619 (E_RNA) where: Base-Base interactions energy: -1770.824 where: short stacking energy: -737.996 Base-Backbone interact. energy: -2.114 local terms energy: -699.122206 where: bonds (distance) C4'-P energy: -123.347 bonds (distance) P-C4' energy: -110.454 flat angles C4'-P-C4' energy: -144.955 flat angles P-C4'-P energy: -102.226 tors. eta vs tors. theta energy: -218.141 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2348.693451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.693451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.647333 (E_RNA) where: Base-Base interactions energy: -1692.687 where: short stacking energy: -697.056 Base-Backbone interact. energy: -2.601 local terms energy: -656.359776 where: bonds (distance) C4'-P energy: -109.678 bonds (distance) P-C4' energy: -120.614 flat angles C4'-P-C4' energy: -143.257 flat angles P-C4'-P energy: -99.208 tors. eta vs tors. theta energy: -183.603 Dist. restrs. and SS energy: 2.954 (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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2265.477237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.477237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.531995 (E_RNA) where: Base-Base interactions energy: -1640.011 where: short stacking energy: -661.138 Base-Backbone interact. energy: -0.547 local terms energy: -628.974017 where: bonds (distance) C4'-P energy: -102.790 bonds (distance) P-C4' energy: -106.774 flat angles C4'-P-C4' energy: -145.315 flat angles P-C4'-P energy: -96.056 tors. eta vs tors. theta energy: -178.039 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: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2250.565136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.565136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.569134 (E_RNA) where: Base-Base interactions energy: -1614.560 where: short stacking energy: -679.011 Base-Backbone interact. energy: -2.411 local terms energy: -636.597986 where: bonds (distance) C4'-P energy: -115.558 bonds (distance) P-C4' energy: -112.916 flat angles C4'-P-C4' energy: -134.001 flat angles P-C4'-P energy: -79.642 tors. eta vs tors. theta energy: -194.480 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -2156.414892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.414892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.714904 (E_RNA) where: Base-Base interactions energy: -1561.414 where: short stacking energy: -639.071 Base-Backbone interact. energy: 1.306 local terms energy: -599.606644 where: bonds (distance) C4'-P energy: -95.949 bonds (distance) P-C4' energy: -121.372 flat angles C4'-P-C4' energy: -108.085 flat angles P-C4'-P energy: -85.065 tors. eta vs tors. theta energy: -189.136 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: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -2110.976607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.976607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.954439 (E_RNA) where: Base-Base interactions energy: -1530.284 where: short stacking energy: -622.036 Base-Backbone interact. energy: -1.541 local terms energy: -585.130157 where: bonds (distance) C4'-P energy: -88.637 bonds (distance) P-C4' energy: -103.014 flat angles C4'-P-C4' energy: -131.879 flat angles P-C4'-P energy: -83.677 tors. eta vs tors. theta energy: -177.924 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -2042.259540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.259540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.251109 (E_RNA) where: Base-Base interactions energy: -1447.663 where: short stacking energy: -606.896 Base-Backbone interact. energy: -2.635 local terms energy: -596.952977 where: bonds (distance) C4'-P energy: -106.875 bonds (distance) P-C4' energy: -95.818 flat angles C4'-P-C4' energy: -124.935 flat angles P-C4'-P energy: -88.720 tors. eta vs tors. theta energy: -180.605 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2578.341205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.341205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.993662 (E_RNA) where: Base-Base interactions energy: -1834.883 where: short stacking energy: -749.558 Base-Backbone interact. energy: -3.482 local terms energy: -741.629273 where: bonds (distance) C4'-P energy: -130.884 bonds (distance) P-C4' energy: -132.296 flat angles C4'-P-C4' energy: -145.680 flat angles P-C4'-P energy: -112.230 tors. eta vs tors. theta energy: -220.539 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2528.095284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.095284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.616425 (E_RNA) where: Base-Base interactions energy: -1823.203 where: short stacking energy: -733.063 Base-Backbone interact. energy: -0.074 local terms energy: -708.339451 where: bonds (distance) C4'-P energy: -137.422 bonds (distance) P-C4' energy: -121.429 flat angles C4'-P-C4' energy: -142.793 flat angles P-C4'-P energy: -96.958 tors. eta vs tors. theta energy: -209.738 Dist. restrs. and SS energy: 3.521 (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: 329 Temperature: 1.000000 Total energy: -2456.336379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.336379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.397629 (E_RNA) where: Base-Base interactions energy: -1765.547 where: short stacking energy: -744.673 Base-Backbone interact. energy: 0.345 local terms energy: -699.195896 where: bonds (distance) C4'-P energy: -118.073 bonds (distance) P-C4' energy: -117.756 flat angles C4'-P-C4' energy: -144.552 flat angles P-C4'-P energy: -98.228 tors. eta vs tors. theta energy: -220.588 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2434.387255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.387255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.786504 (E_RNA) where: Base-Base interactions energy: -1750.322 where: short stacking energy: -704.038 Base-Backbone interact. energy: -1.773 local terms energy: -684.691650 where: bonds (distance) C4'-P energy: -116.669 bonds (distance) P-C4' energy: -120.576 flat angles C4'-P-C4' energy: -145.947 flat angles P-C4'-P energy: -92.471 tors. eta vs tors. theta energy: -209.029 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2322.609193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.609193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.551174 (E_RNA) where: Base-Base interactions energy: -1692.623 where: short stacking energy: -703.370 Base-Backbone interact. energy: -1.425 local terms energy: -632.503330 where: bonds (distance) C4'-P energy: -107.828 bonds (distance) P-C4' energy: -112.411 flat angles C4'-P-C4' energy: -126.227 flat angles P-C4'-P energy: -93.012 tors. eta vs tors. theta energy: -193.025 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: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2297.847784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.847784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.052974 (E_RNA) where: Base-Base interactions energy: -1636.119 where: short stacking energy: -685.012 Base-Backbone interact. energy: -0.183 local terms energy: -663.751380 where: bonds (distance) C4'-P energy: -102.218 bonds (distance) P-C4' energy: -120.113 flat angles C4'-P-C4' energy: -139.614 flat angles P-C4'-P energy: -101.799 tors. eta vs tors. theta energy: -200.009 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2219.175493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.175493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.433647 (E_RNA) where: Base-Base interactions energy: -1586.184 where: short stacking energy: -645.024 Base-Backbone interact. energy: -2.217 local terms energy: -637.032446 where: bonds (distance) C4'-P energy: -111.720 bonds (distance) P-C4' energy: -118.848 flat angles C4'-P-C4' energy: -122.690 flat angles P-C4'-P energy: -82.485 tors. eta vs tors. theta energy: -201.289 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -2145.946188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.946188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.214089 (E_RNA) where: Base-Base interactions energy: -1550.928 where: short stacking energy: -628.844 Base-Backbone interact. energy: -1.521 local terms energy: -596.765194 where: bonds (distance) C4'-P energy: -89.081 bonds (distance) P-C4' energy: -97.910 flat angles C4'-P-C4' energy: -132.592 flat angles P-C4'-P energy: -91.930 tors. eta vs tors. theta energy: -185.252 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: 329 Temperature: 1.300000 Total energy: -2115.635613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.635613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.316448 (E_RNA) where: Base-Base interactions energy: -1526.714 where: short stacking energy: -624.688 Base-Backbone interact. energy: 0.432 local terms energy: -593.034557 where: bonds (distance) C4'-P energy: -103.214 bonds (distance) P-C4' energy: -96.364 flat angles C4'-P-C4' energy: -135.568 flat angles P-C4'-P energy: -73.358 tors. eta vs tors. theta energy: -184.531 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -2061.821219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.821219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.469030 (E_RNA) where: Base-Base interactions energy: -1540.878 where: short stacking energy: -602.432 Base-Backbone interact. energy: 0.187 local terms energy: -526.777695 where: bonds (distance) C4'-P energy: -94.302 bonds (distance) P-C4' energy: -83.981 flat angles C4'-P-C4' energy: -101.002 flat angles P-C4'-P energy: -81.812 tors. eta vs tors. theta energy: -165.681 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2600.370790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.370790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.756988 (E_RNA) where: Base-Base interactions energy: -1860.635 where: short stacking energy: -757.806 Base-Backbone interact. energy: -2.880 local terms energy: -738.241503 where: bonds (distance) C4'-P energy: -122.031 bonds (distance) P-C4' energy: -129.369 flat angles C4'-P-C4' energy: -159.419 flat angles P-C4'-P energy: -100.753 tors. eta vs tors. theta energy: -226.669 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2521.506021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.506021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.099104 (E_RNA) where: Base-Base interactions energy: -1834.301 where: short stacking energy: -745.560 Base-Backbone interact. energy: -2.624 local terms energy: -688.174049 where: bonds (distance) C4'-P energy: -120.821 bonds (distance) P-C4' energy: -123.596 flat angles C4'-P-C4' energy: -140.992 flat angles P-C4'-P energy: -90.635 tors. eta vs tors. theta energy: -212.130 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2465.859464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.859464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.827824 (E_RNA) where: Base-Base interactions energy: -1789.354 where: short stacking energy: -740.482 Base-Backbone interact. energy: -2.494 local terms energy: -676.979512 where: bonds (distance) C4'-P energy: -105.146 bonds (distance) P-C4' energy: -120.091 flat angles C4'-P-C4' energy: -151.403 flat angles P-C4'-P energy: -87.638 tors. eta vs tors. theta energy: -212.701 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2386.783308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.783308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.278943 (E_RNA) where: Base-Base interactions energy: -1705.202 where: short stacking energy: -720.728 Base-Backbone interact. energy: -1.121 local terms energy: -686.955068 where: bonds (distance) C4'-P energy: -115.505 bonds (distance) P-C4' energy: -124.297 flat angles C4'-P-C4' energy: -143.637 flat angles P-C4'-P energy: -95.562 tors. eta vs tors. theta energy: -207.955 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2310.324399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.324399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.878150 (E_RNA) where: Base-Base interactions energy: -1662.115 where: short stacking energy: -666.702 Base-Backbone interact. energy: 0.347 local terms energy: -652.110507 where: bonds (distance) C4'-P energy: -118.496 bonds (distance) P-C4' energy: -128.082 flat angles C4'-P-C4' energy: -126.771 flat angles P-C4'-P energy: -82.067 tors. eta vs tors. theta energy: -196.695 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: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2263.148419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.148419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.214007 (E_RNA) where: Base-Base interactions energy: -1598.561 where: short stacking energy: -657.855 Base-Backbone interact. energy: -3.010 local terms energy: -665.643206 where: bonds (distance) C4'-P energy: -121.068 bonds (distance) P-C4' energy: -117.319 flat angles C4'-P-C4' energy: -134.606 flat angles P-C4'-P energy: -101.083 tors. eta vs tors. theta energy: -191.568 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2196.928100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.928100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.021204 (E_RNA) where: Base-Base interactions energy: -1579.994 where: short stacking energy: -649.066 Base-Backbone interact. energy: -2.766 local terms energy: -617.261531 where: bonds (distance) C4'-P energy: -97.538 bonds (distance) P-C4' energy: -101.153 flat angles C4'-P-C4' energy: -147.574 flat angles P-C4'-P energy: -77.342 tors. eta vs tors. theta energy: -193.655 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: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -2129.559872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.559872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.948108 (E_RNA) where: Base-Base interactions energy: -1537.022 where: short stacking energy: -617.120 Base-Backbone interact. energy: -1.968 local terms energy: -595.957875 where: bonds (distance) C4'-P energy: -104.970 bonds (distance) P-C4' energy: -111.593 flat angles C4'-P-C4' energy: -129.989 flat angles P-C4'-P energy: -75.379 tors. eta vs tors. theta energy: -174.027 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: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -2125.900099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.900099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.269727 (E_RNA) where: Base-Base interactions energy: -1510.270 where: short stacking energy: -606.684 Base-Backbone interact. energy: -0.694 local terms energy: -619.306139 where: bonds (distance) C4'-P energy: -128.016 bonds (distance) P-C4' energy: -88.348 flat angles C4'-P-C4' energy: -121.235 flat angles P-C4'-P energy: -94.026 tors. eta vs tors. theta energy: -187.681 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -2015.581791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.581791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.752792 (E_RNA) where: Base-Base interactions energy: -1456.592 where: short stacking energy: -603.500 Base-Backbone interact. energy: -3.939 local terms energy: -564.221858 where: bonds (distance) C4'-P energy: -99.907 bonds (distance) P-C4' energy: -88.253 flat angles C4'-P-C4' energy: -132.109 flat angles P-C4'-P energy: -73.630 tors. eta vs tors. theta energy: -170.323 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2583.027832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.027832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.535855 (E_RNA) where: Base-Base interactions energy: -1851.141 where: short stacking energy: -754.907 Base-Backbone interact. energy: -0.588 local terms energy: -732.806658 where: bonds (distance) C4'-P energy: -126.209 bonds (distance) P-C4' energy: -121.868 flat angles C4'-P-C4' energy: -156.319 flat angles P-C4'-P energy: -112.387 tors. eta vs tors. theta energy: -216.024 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: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2521.864756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.864756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.706884 (E_RNA) where: Base-Base interactions energy: -1815.279 where: short stacking energy: -763.814 Base-Backbone interact. energy: -1.791 local terms energy: -707.636521 where: bonds (distance) C4'-P energy: -113.911 bonds (distance) P-C4' energy: -129.350 flat angles C4'-P-C4' energy: -153.393 flat angles P-C4'-P energy: -99.886 tors. eta vs tors. theta energy: -211.097 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2466.738194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.738194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.288924 (E_RNA) where: Base-Base interactions energy: -1760.779 where: short stacking energy: -728.770 Base-Backbone interact. energy: 1.431 local terms energy: -709.940674 where: bonds (distance) C4'-P energy: -121.861 bonds (distance) P-C4' energy: -132.180 flat angles C4'-P-C4' energy: -149.473 flat angles P-C4'-P energy: -99.710 tors. eta vs tors. theta energy: -206.716 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2413.140686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.140686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.780327 (E_RNA) where: Base-Base interactions energy: -1738.152 where: short stacking energy: -730.119 Base-Backbone interact. energy: -2.284 local terms energy: -674.344519 where: bonds (distance) C4'-P energy: -115.516 bonds (distance) P-C4' energy: -96.130 flat angles C4'-P-C4' energy: -143.027 flat angles P-C4'-P energy: -103.007 tors. eta vs tors. theta energy: -216.664 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2334.595560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.595560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.901646 (E_RNA) where: Base-Base interactions energy: -1654.739 where: short stacking energy: -679.333 Base-Backbone interact. energy: -2.765 local terms energy: -681.397651 where: bonds (distance) C4'-P energy: -108.440 bonds (distance) P-C4' energy: -109.247 flat angles C4'-P-C4' energy: -154.241 flat angles P-C4'-P energy: -108.345 tors. eta vs tors. theta energy: -201.126 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2305.440041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.440041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.080900 (E_RNA) where: Base-Base interactions energy: -1657.050 where: short stacking energy: -682.634 Base-Backbone interact. energy: -2.984 local terms energy: -651.046606 where: bonds (distance) C4'-P energy: -119.929 bonds (distance) P-C4' energy: -105.323 flat angles C4'-P-C4' energy: -142.075 flat angles P-C4'-P energy: -81.346 tors. eta vs tors. theta energy: -202.374 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2208.517028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.517028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.955357 (E_RNA) where: Base-Base interactions energy: -1595.923 where: short stacking energy: -623.519 Base-Backbone interact. energy: -6.383 local terms energy: -609.650057 where: bonds (distance) C4'-P energy: -112.445 bonds (distance) P-C4' energy: -117.407 flat angles C4'-P-C4' energy: -122.739 flat angles P-C4'-P energy: -75.459 tors. eta vs tors. theta energy: -181.600 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -2168.001078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.001078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.247271 (E_RNA) where: Base-Base interactions energy: -1559.938 where: short stacking energy: -624.045 Base-Backbone interact. energy: -3.560 local terms energy: -608.749315 where: bonds (distance) C4'-P energy: -102.321 bonds (distance) P-C4' energy: -108.730 flat angles C4'-P-C4' energy: -121.956 flat angles P-C4'-P energy: -91.168 tors. eta vs tors. theta energy: -184.574 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: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -2104.735905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.735905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.169531 (E_RNA) where: Base-Base interactions energy: -1534.373 where: short stacking energy: -614.881 Base-Backbone interact. energy: 2.168 local terms energy: -577.964282 where: bonds (distance) C4'-P energy: -101.662 bonds (distance) P-C4' energy: -96.589 flat angles C4'-P-C4' energy: -127.523 flat angles P-C4'-P energy: -65.035 tors. eta vs tors. theta energy: -187.155 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -2046.968878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.968878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.914313 (E_RNA) where: Base-Base interactions energy: -1503.580 where: short stacking energy: -614.463 Base-Backbone interact. energy: 1.685 local terms energy: -551.018486 where: bonds (distance) C4'-P energy: -76.088 bonds (distance) P-C4' energy: -96.664 flat angles C4'-P-C4' energy: -129.287 flat angles P-C4'-P energy: -65.616 tors. eta vs tors. theta energy: -183.363 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: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2567.102094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.102094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.531997 (E_RNA) where: Base-Base interactions energy: -1831.588 where: short stacking energy: -731.570 Base-Backbone interact. energy: -3.703 local terms energy: -733.241865 where: bonds (distance) C4'-P energy: -132.199 bonds (distance) P-C4' energy: -125.537 flat angles C4'-P-C4' energy: -150.356 flat angles P-C4'-P energy: -112.535 tors. eta vs tors. theta energy: -212.616 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2513.967745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.967745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.406546 (E_RNA) where: Base-Base interactions energy: -1803.136 where: short stacking energy: -752.616 Base-Backbone interact. energy: 2.638 local terms energy: -715.908426 where: bonds (distance) C4'-P energy: -119.798 bonds (distance) P-C4' energy: -129.725 flat angles C4'-P-C4' energy: -154.810 flat angles P-C4'-P energy: -102.313 tors. eta vs tors. theta energy: -209.261 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2466.531514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.531514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.626477 (E_RNA) where: Base-Base interactions energy: -1747.845 where: short stacking energy: -714.900 Base-Backbone interact. energy: 1.333 local terms energy: -722.114517 where: bonds (distance) C4'-P energy: -117.840 bonds (distance) P-C4' energy: -122.204 flat angles C4'-P-C4' energy: -155.642 flat angles P-C4'-P energy: -109.701 tors. eta vs tors. theta energy: -216.727 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2429.347222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.347222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.748329 (E_RNA) where: Base-Base interactions energy: -1740.933 where: short stacking energy: -710.158 Base-Backbone interact. energy: -2.366 local terms energy: -688.449039 where: bonds (distance) C4'-P energy: -111.657 bonds (distance) P-C4' energy: -127.420 flat angles C4'-P-C4' energy: -143.812 flat angles P-C4'-P energy: -96.175 tors. eta vs tors. theta energy: -209.385 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2341.458898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.458898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.256148 (E_RNA) where: Base-Base interactions energy: -1704.486 where: short stacking energy: -713.099 Base-Backbone interact. energy: -0.163 local terms energy: -638.606683 where: bonds (distance) C4'-P energy: -100.773 bonds (distance) P-C4' energy: -117.090 flat angles C4'-P-C4' energy: -137.038 flat angles P-C4'-P energy: -78.122 tors. eta vs tors. theta energy: -205.583 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2296.894971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.894971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.694151 (E_RNA) where: Base-Base interactions energy: -1638.643 where: short stacking energy: -660.022 Base-Backbone interact. energy: -3.820 local terms energy: -660.230701 where: bonds (distance) C4'-P energy: -115.920 bonds (distance) P-C4' energy: -119.494 flat angles C4'-P-C4' energy: -134.992 flat angles P-C4'-P energy: -88.481 tors. eta vs tors. theta energy: -201.344 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2229.167686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.167686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.260899 (E_RNA) where: Base-Base interactions energy: -1619.970 where: short stacking energy: -641.391 Base-Backbone interact. energy: -1.827 local terms energy: -612.463529 where: bonds (distance) C4'-P energy: -106.971 bonds (distance) P-C4' energy: -103.653 flat angles C4'-P-C4' energy: -136.486 flat angles P-C4'-P energy: -80.410 tors. eta vs tors. theta energy: -184.944 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: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -2159.046408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.046408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.380606 (E_RNA) where: Base-Base interactions energy: -1586.492 where: short stacking energy: -644.608 Base-Backbone interact. energy: 1.236 local terms energy: -581.124725 where: bonds (distance) C4'-P energy: -105.969 bonds (distance) P-C4' energy: -89.085 flat angles C4'-P-C4' energy: -122.375 flat angles P-C4'-P energy: -76.003 tors. eta vs tors. theta energy: -187.693 Dist. restrs. and SS energy: 7.334 (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: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -2162.554110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.554110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.319471 (E_RNA) where: Base-Base interactions energy: -1575.635 where: short stacking energy: -627.795 Base-Backbone interact. energy: 2.282 local terms energy: -599.966902 where: bonds (distance) C4'-P energy: -97.201 bonds (distance) P-C4' energy: -102.247 flat angles C4'-P-C4' energy: -121.299 flat angles P-C4'-P energy: -85.847 tors. eta vs tors. theta energy: -193.373 Dist. restrs. and SS energy: 10.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -2058.626978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.626978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.699813 (E_RNA) where: Base-Base interactions energy: -1505.727 where: short stacking energy: -636.440 Base-Backbone interact. energy: 4.482 local terms energy: -562.455453 where: bonds (distance) C4'-P energy: -96.076 bonds (distance) P-C4' energy: -99.027 flat angles C4'-P-C4' energy: -115.218 flat angles P-C4'-P energy: -69.595 tors. eta vs tors. theta energy: -182.540 Dist. restrs. and SS energy: 5.073 (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: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2588.177103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.177103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.617660 (E_RNA) where: Base-Base interactions energy: -1862.415 where: short stacking energy: -745.945 Base-Backbone interact. energy: -1.929 local terms energy: -726.273927 where: bonds (distance) C4'-P energy: -125.368 bonds (distance) P-C4' energy: -119.995 flat angles C4'-P-C4' energy: -155.270 flat angles P-C4'-P energy: -100.395 tors. eta vs tors. theta energy: -225.247 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2555.837216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.837216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.488753 (E_RNA) where: Base-Base interactions energy: -1834.818 where: short stacking energy: -756.912 Base-Backbone interact. energy: -1.055 local terms energy: -721.615300 where: bonds (distance) C4'-P energy: -123.827 bonds (distance) P-C4' energy: -127.781 flat angles C4'-P-C4' energy: -152.241 flat angles P-C4'-P energy: -104.296 tors. eta vs tors. theta energy: -213.470 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2417.438867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.438867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.097092 (E_RNA) where: Base-Base interactions energy: -1734.524 where: short stacking energy: -719.465 Base-Backbone interact. energy: -2.191 local terms energy: -682.382397 where: bonds (distance) C4'-P energy: -119.345 bonds (distance) P-C4' energy: -112.555 flat angles C4'-P-C4' energy: -151.317 flat angles P-C4'-P energy: -89.335 tors. eta vs tors. theta energy: -209.831 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: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2417.878200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.878200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.641362 (E_RNA) where: Base-Base interactions energy: -1729.278 where: short stacking energy: -696.850 Base-Backbone interact. energy: -2.717 local terms energy: -688.646993 where: bonds (distance) C4'-P energy: -114.397 bonds (distance) P-C4' energy: -120.175 flat angles C4'-P-C4' energy: -154.331 flat angles P-C4'-P energy: -98.296 tors. eta vs tors. theta energy: -201.448 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2332.103588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.103588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.835090 (E_RNA) where: Base-Base interactions energy: -1696.498 where: short stacking energy: -708.624 Base-Backbone interact. energy: -0.994 local terms energy: -639.342309 where: bonds (distance) C4'-P energy: -101.039 bonds (distance) P-C4' energy: -117.920 flat angles C4'-P-C4' energy: -134.343 flat angles P-C4'-P energy: -85.383 tors. eta vs tors. theta energy: -200.657 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2297.102162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.102162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.147629 (E_RNA) where: Base-Base interactions energy: -1671.123 where: short stacking energy: -691.593 Base-Backbone interact. energy: -2.428 local terms energy: -627.596170 where: bonds (distance) C4'-P energy: -94.625 bonds (distance) P-C4' energy: -106.858 flat angles C4'-P-C4' energy: -126.243 flat angles P-C4'-P energy: -95.042 tors. eta vs tors. theta energy: -204.828 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: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2221.128754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.128754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.746953 (E_RNA) where: Base-Base interactions energy: -1581.303 where: short stacking energy: -654.625 Base-Backbone interact. energy: -2.809 local terms energy: -645.635564 where: bonds (distance) C4'-P energy: -115.949 bonds (distance) P-C4' energy: -104.004 flat angles C4'-P-C4' energy: -146.151 flat angles P-C4'-P energy: -87.333 tors. eta vs tors. theta energy: -192.199 Dist. restrs. and SS energy: 8.618 (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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -2190.188137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.188137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.439367 (E_RNA) where: Base-Base interactions energy: -1579.313 where: short stacking energy: -659.263 Base-Backbone interact. energy: -0.852 local terms energy: -617.274786 where: bonds (distance) C4'-P energy: -109.683 bonds (distance) P-C4' energy: -98.697 flat angles C4'-P-C4' energy: -124.981 flat angles P-C4'-P energy: -92.858 tors. eta vs tors. theta energy: -191.055 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -2148.286981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.286981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.772930 (E_RNA) where: Base-Base interactions energy: -1563.913 where: short stacking energy: -635.955 Base-Backbone interact. energy: -3.238 local terms energy: -589.622183 where: bonds (distance) C4'-P energy: -108.159 bonds (distance) P-C4' energy: -91.915 flat angles C4'-P-C4' energy: -131.976 flat angles P-C4'-P energy: -74.770 tors. eta vs tors. theta energy: -182.801 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -2060.355923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.355923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.653793 (E_RNA) where: Base-Base interactions energy: -1488.516 where: short stacking energy: -613.923 Base-Backbone interact. energy: 4.050 local terms energy: -580.188329 where: bonds (distance) C4'-P energy: -86.555 bonds (distance) P-C4' energy: -99.538 flat angles C4'-P-C4' energy: -121.575 flat angles P-C4'-P energy: -85.497 tors. eta vs tors. theta energy: -187.023 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2582.199177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.199177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.393903 (E_RNA) where: Base-Base interactions energy: -1853.435 where: short stacking energy: -769.416 Base-Backbone interact. energy: 0.096 local terms energy: -731.054477 where: bonds (distance) C4'-P energy: -128.903 bonds (distance) P-C4' energy: -126.331 flat angles C4'-P-C4' energy: -149.984 flat angles P-C4'-P energy: -107.539 tors. eta vs tors. theta energy: -218.297 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2579.437006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.437006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.087503 (E_RNA) where: Base-Base interactions energy: -1848.705 where: short stacking energy: -756.300 Base-Backbone interact. energy: -3.742 local terms energy: -728.640758 where: bonds (distance) C4'-P energy: -125.362 bonds (distance) P-C4' energy: -128.810 flat angles C4'-P-C4' energy: -158.134 flat angles P-C4'-P energy: -105.869 tors. eta vs tors. theta energy: -210.465 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2471.420445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.420445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.339879 (E_RNA) where: Base-Base interactions energy: -1775.544 where: short stacking energy: -726.039 Base-Backbone interact. energy: -4.777 local terms energy: -693.019450 where: bonds (distance) C4'-P energy: -129.566 bonds (distance) P-C4' energy: -125.901 flat angles C4'-P-C4' energy: -139.999 flat angles P-C4'-P energy: -89.372 tors. eta vs tors. theta energy: -208.181 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2424.407009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.407009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.356305 (E_RNA) where: Base-Base interactions energy: -1720.500 where: short stacking energy: -695.291 Base-Backbone interact. energy: -2.614 local terms energy: -703.242338 where: bonds (distance) C4'-P energy: -105.050 bonds (distance) P-C4' energy: -129.603 flat angles C4'-P-C4' energy: -153.427 flat angles P-C4'-P energy: -100.141 tors. eta vs tors. theta energy: -215.021 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2381.807079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.807079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.335472 (E_RNA) where: Base-Base interactions energy: -1724.441 where: short stacking energy: -710.326 Base-Backbone interact. energy: -0.630 local terms energy: -659.265131 where: bonds (distance) C4'-P energy: -103.578 bonds (distance) P-C4' energy: -113.046 flat angles C4'-P-C4' energy: -131.900 flat angles P-C4'-P energy: -106.910 tors. eta vs tors. theta energy: -203.831 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: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2311.632366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.632366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.069448 (E_RNA) where: Base-Base interactions energy: -1635.858 where: short stacking energy: -662.535 Base-Backbone interact. energy: 1.137 local terms energy: -681.348560 where: bonds (distance) C4'-P energy: -134.317 bonds (distance) P-C4' energy: -118.392 flat angles C4'-P-C4' energy: -142.846 flat angles P-C4'-P energy: -97.148 tors. eta vs tors. theta energy: -188.646 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2262.036220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.036220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.842057 (E_RNA) where: Base-Base interactions energy: -1619.546 where: short stacking energy: -658.484 Base-Backbone interact. energy: -1.631 local terms energy: -645.665502 where: bonds (distance) C4'-P energy: -121.774 bonds (distance) P-C4' energy: -111.385 flat angles C4'-P-C4' energy: -144.896 flat angles P-C4'-P energy: -79.775 tors. eta vs tors. theta energy: -187.836 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -2197.651363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.651363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.225814 (E_RNA) where: Base-Base interactions energy: -1572.703 where: short stacking energy: -642.837 Base-Backbone interact. energy: 1.206 local terms energy: -630.728822 where: bonds (distance) C4'-P energy: -112.749 bonds (distance) P-C4' energy: -112.315 flat angles C4'-P-C4' energy: -129.011 flat angles P-C4'-P energy: -87.516 tors. eta vs tors. theta energy: -189.138 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -2093.052146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.052146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.209905 (E_RNA) where: Base-Base interactions energy: -1532.511 where: short stacking energy: -597.217 Base-Backbone interact. energy: 2.418 local terms energy: -575.116969 where: bonds (distance) C4'-P energy: -105.305 bonds (distance) P-C4' energy: -104.144 flat angles C4'-P-C4' energy: -113.349 flat angles P-C4'-P energy: -76.504 tors. eta vs tors. theta energy: -175.815 Dist. restrs. and SS energy: 12.158 (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: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -2028.807263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.807263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.099213 (E_RNA) where: Base-Base interactions energy: -1480.059 where: short stacking energy: -599.888 Base-Backbone interact. energy: -0.567 local terms energy: -552.472801 where: bonds (distance) C4'-P energy: -96.057 bonds (distance) P-C4' energy: -94.663 flat angles C4'-P-C4' energy: -122.185 flat angles P-C4'-P energy: -73.494 tors. eta vs tors. theta energy: -166.074 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2589.354438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.354438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.234542 (E_RNA) where: Base-Base interactions energy: -1834.022 where: short stacking energy: -760.079 Base-Backbone interact. energy: -3.431 local terms energy: -754.780848 where: bonds (distance) C4'-P energy: -132.659 bonds (distance) P-C4' energy: -132.692 flat angles C4'-P-C4' energy: -156.712 flat angles P-C4'-P energy: -107.737 tors. eta vs tors. theta energy: -224.982 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2523.016066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.016066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.736527 (E_RNA) where: Base-Base interactions energy: -1805.171 where: short stacking energy: -758.454 Base-Backbone interact. energy: -1.928 local terms energy: -717.637591 where: bonds (distance) C4'-P energy: -131.788 bonds (distance) P-C4' energy: -117.081 flat angles C4'-P-C4' energy: -151.563 flat angles P-C4'-P energy: -102.169 tors. eta vs tors. theta energy: -215.036 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: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2453.211178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.211178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.941044 (E_RNA) where: Base-Base interactions energy: -1766.148 where: short stacking energy: -708.181 Base-Backbone interact. energy: 2.421 local terms energy: -693.214604 where: bonds (distance) C4'-P energy: -105.282 bonds (distance) P-C4' energy: -133.935 flat angles C4'-P-C4' energy: -148.130 flat angles P-C4'-P energy: -93.923 tors. eta vs tors. theta energy: -211.944 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: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2378.292057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.292057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.327632 (E_RNA) where: Base-Base interactions energy: -1711.231 where: short stacking energy: -704.062 Base-Backbone interact. energy: -1.538 local terms energy: -667.558100 where: bonds (distance) C4'-P energy: -116.239 bonds (distance) P-C4' energy: -129.470 flat angles C4'-P-C4' energy: -130.795 flat angles P-C4'-P energy: -86.372 tors. eta vs tors. theta energy: -204.681 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2342.731726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.731726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.359980 (E_RNA) where: Base-Base interactions energy: -1691.853 where: short stacking energy: -684.299 Base-Backbone interact. energy: -1.613 local terms energy: -652.894613 where: bonds (distance) C4'-P energy: -119.839 bonds (distance) P-C4' energy: -118.073 flat angles C4'-P-C4' energy: -130.907 flat angles P-C4'-P energy: -88.266 tors. eta vs tors. theta energy: -195.809 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2305.534642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.534642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.448006 (E_RNA) where: Base-Base interactions energy: -1676.240 where: short stacking energy: -695.510 Base-Backbone interact. energy: -1.580 local terms energy: -629.627751 where: bonds (distance) C4'-P energy: -89.873 bonds (distance) P-C4' energy: -104.074 flat angles C4'-P-C4' energy: -138.637 flat angles P-C4'-P energy: -94.652 tors. eta vs tors. theta energy: -202.392 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2261.888564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.888564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.483901 (E_RNA) where: Base-Base interactions energy: -1663.916 where: short stacking energy: -662.760 Base-Backbone interact. energy: -2.078 local terms energy: -600.490647 where: bonds (distance) C4'-P energy: -113.012 bonds (distance) P-C4' energy: -94.701 flat angles C4'-P-C4' energy: -129.779 flat angles P-C4'-P energy: -83.334 tors. eta vs tors. theta energy: -179.664 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2180.586275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.586275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.512501 (E_RNA) where: Base-Base interactions energy: -1586.479 where: short stacking energy: -653.848 Base-Backbone interact. energy: 0.242 local terms energy: -598.276199 where: bonds (distance) C4'-P energy: -104.987 bonds (distance) P-C4' energy: -94.347 flat angles C4'-P-C4' energy: -133.611 flat angles P-C4'-P energy: -73.366 tors. eta vs tors. theta energy: -191.965 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -2108.623900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.623900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.665208 (E_RNA) where: Base-Base interactions energy: -1536.311 where: short stacking energy: -607.276 Base-Backbone interact. energy: 1.194 local terms energy: -580.548585 where: bonds (distance) C4'-P energy: -103.829 bonds (distance) P-C4' energy: -104.474 flat angles C4'-P-C4' energy: -132.825 flat angles P-C4'-P energy: -64.172 tors. eta vs tors. theta energy: -175.247 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -2084.164826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.164826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.327480 (E_RNA) where: Base-Base interactions energy: -1499.862 where: short stacking energy: -612.830 Base-Backbone interact. energy: 2.808 local terms energy: -595.273099 where: bonds (distance) C4'-P energy: -97.174 bonds (distance) P-C4' energy: -105.082 flat angles C4'-P-C4' energy: -134.132 flat angles P-C4'-P energy: -78.078 tors. eta vs tors. theta energy: -180.807 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2588.280107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.280107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.543508 (E_RNA) where: Base-Base interactions energy: -1834.643 where: short stacking energy: -762.695 Base-Backbone interact. energy: -4.050 local terms energy: -752.850446 where: bonds (distance) C4'-P energy: -134.950 bonds (distance) P-C4' energy: -147.472 flat angles C4'-P-C4' energy: -155.170 flat angles P-C4'-P energy: -96.039 tors. eta vs tors. theta energy: -219.220 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: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2547.700596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.700596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.440152 (E_RNA) where: Base-Base interactions energy: -1827.957 where: short stacking energy: -754.778 Base-Backbone interact. energy: 0.518 local terms energy: -723.000751 where: bonds (distance) C4'-P energy: -132.665 bonds (distance) P-C4' energy: -119.454 flat angles C4'-P-C4' energy: -155.557 flat angles P-C4'-P energy: -97.009 tors. eta vs tors. theta energy: -218.316 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2470.243176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.243176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.411232 (E_RNA) where: Base-Base interactions energy: -1776.709 where: short stacking energy: -722.293 Base-Backbone interact. energy: -1.290 local terms energy: -695.412199 where: bonds (distance) C4'-P energy: -124.163 bonds (distance) P-C4' energy: -124.562 flat angles C4'-P-C4' energy: -146.154 flat angles P-C4'-P energy: -83.806 tors. eta vs tors. theta energy: -216.727 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: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2383.074033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.074033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.260350 (E_RNA) where: Base-Base interactions energy: -1695.387 where: short stacking energy: -703.470 Base-Backbone interact. energy: -2.196 local terms energy: -688.678040 where: bonds (distance) C4'-P energy: -135.554 bonds (distance) P-C4' energy: -125.991 flat angles C4'-P-C4' energy: -134.116 flat angles P-C4'-P energy: -88.512 tors. eta vs tors. theta energy: -204.506 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2389.255055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.255055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.562853 (E_RNA) where: Base-Base interactions energy: -1721.389 where: short stacking energy: -698.999 Base-Backbone interact. energy: -1.450 local terms energy: -669.724509 where: bonds (distance) C4'-P energy: -111.487 bonds (distance) P-C4' energy: -102.043 flat angles C4'-P-C4' energy: -143.802 flat angles P-C4'-P energy: -99.413 tors. eta vs tors. theta energy: -212.979 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2297.318125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.318125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.876408 (E_RNA) where: Base-Base interactions energy: -1645.285 where: short stacking energy: -710.689 Base-Backbone interact. energy: 1.350 local terms energy: -658.941437 where: bonds (distance) C4'-P energy: -96.761 bonds (distance) P-C4' energy: -124.137 flat angles C4'-P-C4' energy: -136.667 flat angles P-C4'-P energy: -94.930 tors. eta vs tors. theta energy: -206.445 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: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2225.462072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.462072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.885279 (E_RNA) where: Base-Base interactions energy: -1619.981 where: short stacking energy: -652.542 Base-Backbone interact. energy: -1.949 local terms energy: -608.955351 where: bonds (distance) C4'-P energy: -97.573 bonds (distance) P-C4' energy: -105.989 flat angles C4'-P-C4' energy: -129.664 flat angles P-C4'-P energy: -88.162 tors. eta vs tors. theta energy: -187.568 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2235.692949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.692949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.591678 (E_RNA) where: Base-Base interactions energy: -1596.767 where: short stacking energy: -667.869 Base-Backbone interact. energy: -1.452 local terms energy: -640.371750 where: bonds (distance) C4'-P energy: -100.722 bonds (distance) P-C4' energy: -116.117 flat angles C4'-P-C4' energy: -135.281 flat angles P-C4'-P energy: -88.083 tors. eta vs tors. theta energy: -200.169 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: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -2107.461316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.461316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.829908 (E_RNA) where: Base-Base interactions energy: -1504.245 where: short stacking energy: -596.658 Base-Backbone interact. energy: -1.201 local terms energy: -605.384349 where: bonds (distance) C4'-P energy: -106.553 bonds (distance) P-C4' energy: -118.256 flat angles C4'-P-C4' energy: -122.141 flat angles P-C4'-P energy: -79.612 tors. eta vs tors. theta energy: -178.823 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: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -2088.776917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.776917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.471574 (E_RNA) where: Base-Base interactions energy: -1529.149 where: short stacking energy: -628.880 Base-Backbone interact. energy: -2.846 local terms energy: -565.476967 where: bonds (distance) C4'-P energy: -93.316 bonds (distance) P-C4' energy: -95.685 flat angles C4'-P-C4' energy: -127.976 flat angles P-C4'-P energy: -67.196 tors. eta vs tors. theta energy: -181.304 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2587.376841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.376841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.685334 (E_RNA) where: Base-Base interactions energy: -1843.421 where: short stacking energy: -750.810 Base-Backbone interact. energy: -1.295 local terms energy: -744.969142 where: bonds (distance) C4'-P energy: -123.782 bonds (distance) P-C4' energy: -138.497 flat angles C4'-P-C4' energy: -155.800 flat angles P-C4'-P energy: -110.218 tors. eta vs tors. theta energy: -216.672 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: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2542.393286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.393286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.402653 (E_RNA) where: Base-Base interactions energy: -1834.456 where: short stacking energy: -759.078 Base-Backbone interact. energy: -0.146 local terms energy: -711.800271 where: bonds (distance) C4'-P energy: -115.939 bonds (distance) P-C4' energy: -125.384 flat angles C4'-P-C4' energy: -150.382 flat angles P-C4'-P energy: -98.496 tors. eta vs tors. theta energy: -221.599 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2475.416945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.416945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.814456 (E_RNA) where: Base-Base interactions energy: -1767.624 where: short stacking energy: -716.757 Base-Backbone interact. energy: -2.707 local terms energy: -709.483142 where: bonds (distance) C4'-P energy: -104.728 bonds (distance) P-C4' energy: -136.673 flat angles C4'-P-C4' energy: -155.394 flat angles P-C4'-P energy: -95.227 tors. eta vs tors. theta energy: -217.461 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. 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: -2404.717135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.717135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.333607 (E_RNA) where: Base-Base interactions energy: -1709.265 where: short stacking energy: -709.953 Base-Backbone interact. energy: -2.988 local terms energy: -697.080537 where: bonds (distance) C4'-P energy: -125.649 bonds (distance) P-C4' energy: -128.717 flat angles C4'-P-C4' energy: -141.554 flat angles P-C4'-P energy: -93.267 tors. eta vs tors. theta energy: -207.894 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: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2320.935486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.935486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.886538 (E_RNA) where: Base-Base interactions energy: -1642.566 where: short stacking energy: -654.567 Base-Backbone interact. energy: 0.433 local terms energy: -684.753668 where: bonds (distance) C4'-P energy: -105.659 bonds (distance) P-C4' energy: -138.018 flat angles C4'-P-C4' energy: -149.251 flat angles P-C4'-P energy: -103.792 tors. eta vs tors. theta energy: -188.034 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2295.392125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.392125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.871839 (E_RNA) where: Base-Base interactions energy: -1620.354 where: short stacking energy: -693.388 Base-Backbone interact. energy: -1.645 local terms energy: -677.872977 where: bonds (distance) C4'-P energy: -117.361 bonds (distance) P-C4' energy: -124.917 flat angles C4'-P-C4' energy: -139.745 flat angles P-C4'-P energy: -84.594 tors. eta vs tors. theta energy: -211.256 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -2238.927150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.927150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.431327 (E_RNA) where: Base-Base interactions energy: -1641.868 where: short stacking energy: -664.552 Base-Backbone interact. energy: -2.042 local terms energy: -604.521711 where: bonds (distance) C4'-P energy: -102.440 bonds (distance) P-C4' energy: -119.145 flat angles C4'-P-C4' energy: -126.519 flat angles P-C4'-P energy: -76.194 tors. eta vs tors. theta energy: -180.223 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2136.997834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.997834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.961974 (E_RNA) where: Base-Base interactions energy: -1510.686 where: short stacking energy: -598.399 Base-Backbone interact. energy: 1.021 local terms energy: -631.296739 where: bonds (distance) C4'-P energy: -109.743 bonds (distance) P-C4' energy: -125.580 flat angles C4'-P-C4' energy: -124.563 flat angles P-C4'-P energy: -81.561 tors. eta vs tors. theta energy: -189.849 Dist. restrs. and SS energy: 3.964 (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: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -2153.801790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.801790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.412998 (E_RNA) where: Base-Base interactions energy: -1549.575 where: short stacking energy: -627.548 Base-Backbone interact. energy: 0.528 local terms energy: -613.365623 where: bonds (distance) C4'-P energy: -84.236 bonds (distance) P-C4' energy: -118.257 flat angles C4'-P-C4' energy: -134.615 flat angles P-C4'-P energy: -85.437 tors. eta vs tors. theta energy: -190.821 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -2046.657451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.657451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.398895 (E_RNA) where: Base-Base interactions energy: -1482.374 where: short stacking energy: -604.206 Base-Backbone interact. energy: -1.142 local terms energy: -575.883252 where: bonds (distance) C4'-P energy: -91.839 bonds (distance) P-C4' energy: -106.127 flat angles C4'-P-C4' energy: -132.739 flat angles P-C4'-P energy: -70.514 tors. eta vs tors. theta energy: -174.665 Dist. restrs. and SS energy: 12.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2578.122143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.122143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.780721 (E_RNA) where: Base-Base interactions energy: -1849.713 where: short stacking energy: -773.402 Base-Backbone interact. energy: -3.568 local terms energy: -727.500476 where: bonds (distance) C4'-P energy: -129.580 bonds (distance) P-C4' energy: -125.200 flat angles C4'-P-C4' energy: -151.506 flat angles P-C4'-P energy: -97.779 tors. eta vs tors. theta energy: -223.436 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: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2510.914942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.914942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.364404 (E_RNA) where: Base-Base interactions energy: -1804.625 where: short stacking energy: -738.840 Base-Backbone interact. energy: -2.844 local terms energy: -708.895285 where: bonds (distance) C4'-P energy: -124.747 bonds (distance) P-C4' energy: -130.713 flat angles C4'-P-C4' energy: -158.343 flat angles P-C4'-P energy: -89.745 tors. eta vs tors. theta energy: -205.347 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2478.891315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.891315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.777347 (E_RNA) where: Base-Base interactions energy: -1783.458 where: short stacking energy: -732.245 Base-Backbone interact. energy: -1.133 local terms energy: -698.186558 where: bonds (distance) C4'-P energy: -114.640 bonds (distance) P-C4' energy: -130.826 flat angles C4'-P-C4' energy: -150.530 flat angles P-C4'-P energy: -92.110 tors. eta vs tors. theta energy: -210.081 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2420.135349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.135349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.045321 (E_RNA) where: Base-Base interactions energy: -1743.435 where: short stacking energy: -728.721 Base-Backbone interact. energy: -3.091 local terms energy: -678.519431 where: bonds (distance) C4'-P energy: -103.846 bonds (distance) P-C4' energy: -118.071 flat angles C4'-P-C4' energy: -148.927 flat angles P-C4'-P energy: -100.916 tors. eta vs tors. theta energy: -206.758 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2332.504714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.504714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.795012 (E_RNA) where: Base-Base interactions energy: -1679.764 where: short stacking energy: -684.443 Base-Backbone interact. energy: -2.152 local terms energy: -652.879496 where: bonds (distance) C4'-P energy: -105.760 bonds (distance) P-C4' energy: -120.970 flat angles C4'-P-C4' energy: -142.304 flat angles P-C4'-P energy: -89.602 tors. eta vs tors. theta energy: -194.244 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2241.408224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.408224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.125990 (E_RNA) where: Base-Base interactions energy: -1593.553 where: short stacking energy: -650.970 Base-Backbone interact. energy: 4.264 local terms energy: -655.836619 where: bonds (distance) C4'-P energy: -132.599 bonds (distance) P-C4' energy: -109.877 flat angles C4'-P-C4' energy: -135.069 flat angles P-C4'-P energy: -88.969 tors. eta vs tors. theta energy: -189.322 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: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2235.946199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.946199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.960511 (E_RNA) where: Base-Base interactions energy: -1630.834 where: short stacking energy: -660.556 Base-Backbone interact. energy: -0.508 local terms energy: -612.618681 where: bonds (distance) C4'-P energy: -90.521 bonds (distance) P-C4' energy: -111.120 flat angles C4'-P-C4' energy: -142.053 flat angles P-C4'-P energy: -86.437 tors. eta vs tors. theta energy: -182.488 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2154.219241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.219241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.912724 (E_RNA) where: Base-Base interactions energy: -1560.017 where: short stacking energy: -634.421 Base-Backbone interact. energy: -2.922 local terms energy: -594.973894 where: bonds (distance) C4'-P energy: -99.812 bonds (distance) P-C4' energy: -110.772 flat angles C4'-P-C4' energy: -123.438 flat angles P-C4'-P energy: -84.904 tors. eta vs tors. theta energy: -176.048 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: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -2113.690734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.690734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.989359 (E_RNA) where: Base-Base interactions energy: -1549.779 where: short stacking energy: -642.691 Base-Backbone interact. energy: -3.208 local terms energy: -565.002417 where: bonds (distance) C4'-P energy: -82.638 bonds (distance) P-C4' energy: -92.244 flat angles C4'-P-C4' energy: -133.862 flat angles P-C4'-P energy: -74.811 tors. eta vs tors. theta energy: -181.447 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -2040.994047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.994047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.653021 (E_RNA) where: Base-Base interactions energy: -1476.224 where: short stacking energy: -586.246 Base-Backbone interact. energy: -3.463 local terms energy: -575.966050 where: bonds (distance) C4'-P energy: -102.631 bonds (distance) P-C4' energy: -96.956 flat angles C4'-P-C4' energy: -128.699 flat angles P-C4'-P energy: -79.993 tors. eta vs tors. theta energy: -167.687 Dist. restrs. and SS energy: 14.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2597.080755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.080755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.721229 (E_RNA) where: Base-Base interactions energy: -1833.711 where: short stacking energy: -754.587 Base-Backbone interact. energy: -2.347 local terms energy: -762.663397 where: bonds (distance) C4'-P energy: -143.455 bonds (distance) P-C4' energy: -134.563 flat angles C4'-P-C4' energy: -152.681 flat angles P-C4'-P energy: -115.415 tors. eta vs tors. theta energy: -216.550 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2524.304917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.304917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.489588 (E_RNA) where: Base-Base interactions energy: -1801.016 where: short stacking energy: -763.440 Base-Backbone interact. energy: 0.660 local terms energy: -728.133601 where: bonds (distance) C4'-P energy: -140.015 bonds (distance) P-C4' energy: -134.805 flat angles C4'-P-C4' energy: -136.345 flat angles P-C4'-P energy: -97.666 tors. eta vs tors. theta energy: -219.303 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: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2490.711658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.711658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.843563 (E_RNA) where: Base-Base interactions energy: -1805.979 where: short stacking energy: -731.578 Base-Backbone interact. energy: -4.281 local terms energy: -682.583357 where: bonds (distance) C4'-P energy: -114.197 bonds (distance) P-C4' energy: -118.817 flat angles C4'-P-C4' energy: -143.331 flat angles P-C4'-P energy: -92.765 tors. eta vs tors. theta energy: -213.472 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: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2432.917435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.917435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.741111 (E_RNA) where: Base-Base interactions energy: -1732.977 where: short stacking energy: -733.868 Base-Backbone interact. energy: -1.980 local terms energy: -701.783307 where: bonds (distance) C4'-P energy: -133.288 bonds (distance) P-C4' energy: -121.264 flat angles C4'-P-C4' energy: -131.345 flat angles P-C4'-P energy: -100.530 tors. eta vs tors. theta energy: -215.356 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2333.794640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.794640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.583516 (E_RNA) where: Base-Base interactions energy: -1702.020 where: short stacking energy: -707.241 Base-Backbone interact. energy: 5.111 local terms energy: -640.673635 where: bonds (distance) C4'-P energy: -101.159 bonds (distance) P-C4' energy: -109.918 flat angles C4'-P-C4' energy: -131.208 flat angles P-C4'-P energy: -96.441 tors. eta vs tors. theta energy: -201.946 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2251.018910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.018910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.681083 (E_RNA) where: Base-Base interactions energy: -1646.228 where: short stacking energy: -696.149 Base-Backbone interact. energy: -1.463 local terms energy: -609.990983 where: bonds (distance) C4'-P energy: -104.482 bonds (distance) P-C4' energy: -101.185 flat angles C4'-P-C4' energy: -126.647 flat angles P-C4'-P energy: -79.590 tors. eta vs tors. theta energy: -198.086 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2217.964464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.964464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.678937 (E_RNA) where: Base-Base interactions energy: -1613.868 where: short stacking energy: -658.570 Base-Backbone interact. energy: -2.496 local terms energy: -611.315017 where: bonds (distance) C4'-P energy: -96.842 bonds (distance) P-C4' energy: -104.891 flat angles C4'-P-C4' energy: -149.223 flat angles P-C4'-P energy: -73.160 tors. eta vs tors. theta energy: -187.199 Dist. restrs. and SS energy: 9.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -2148.762108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.762108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.143655 (E_RNA) where: Base-Base interactions energy: -1583.019 where: short stacking energy: -637.579 Base-Backbone interact. energy: -0.171 local terms energy: -568.953113 where: bonds (distance) C4'-P energy: -91.471 bonds (distance) P-C4' energy: -100.481 flat angles C4'-P-C4' energy: -118.454 flat angles P-C4'-P energy: -70.012 tors. eta vs tors. theta energy: -188.535 Dist. restrs. and SS energy: 3.382 (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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -2108.275159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.275159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.722289 (E_RNA) where: Base-Base interactions energy: -1551.882 where: short stacking energy: -624.788 Base-Backbone interact. energy: 3.660 local terms energy: -563.501108 where: bonds (distance) C4'-P energy: -103.680 bonds (distance) P-C4' energy: -77.387 flat angles C4'-P-C4' energy: -118.381 flat angles P-C4'-P energy: -86.747 tors. eta vs tors. theta energy: -177.306 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: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -2023.526051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.526051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.078461 (E_RNA) where: Base-Base interactions energy: -1486.269 where: short stacking energy: -586.944 Base-Backbone interact. energy: -3.231 local terms energy: -545.578358 where: bonds (distance) C4'-P energy: -83.051 bonds (distance) P-C4' energy: -106.526 flat angles C4'-P-C4' energy: -120.297 flat angles P-C4'-P energy: -69.036 tors. eta vs tors. theta energy: -166.668 Dist. restrs. and SS energy: 11.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2562.009948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.009948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.203177 (E_RNA) where: Base-Base interactions energy: -1848.202 where: short stacking energy: -752.509 Base-Backbone interact. energy: 1.908 local terms energy: -719.909813 where: bonds (distance) C4'-P energy: -125.693 bonds (distance) P-C4' energy: -109.209 flat angles C4'-P-C4' energy: -152.995 flat angles P-C4'-P energy: -113.940 tors. eta vs tors. theta energy: -218.073 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2515.468940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.468940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.728766 (E_RNA) where: Base-Base interactions energy: -1798.171 where: short stacking energy: -746.460 Base-Backbone interact. energy: -0.810 local terms energy: -719.747169 where: bonds (distance) C4'-P energy: -126.339 bonds (distance) P-C4' energy: -124.855 flat angles C4'-P-C4' energy: -148.776 flat angles P-C4'-P energy: -95.611 tors. eta vs tors. theta energy: -224.166 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2467.974530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.974530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.930519 (E_RNA) where: Base-Base interactions energy: -1774.590 where: short stacking energy: -730.844 Base-Backbone interact. energy: -1.937 local terms energy: -694.403503 where: bonds (distance) C4'-P energy: -125.316 bonds (distance) P-C4' energy: -129.245 flat angles C4'-P-C4' energy: -143.804 flat angles P-C4'-P energy: -88.985 tors. eta vs tors. theta energy: -207.053 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: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2422.692284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.692284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.207828 (E_RNA) where: Base-Base interactions energy: -1741.916 where: short stacking energy: -710.052 Base-Backbone interact. energy: -2.642 local terms energy: -681.649759 where: bonds (distance) C4'-P energy: -117.272 bonds (distance) P-C4' energy: -126.458 flat angles C4'-P-C4' energy: -134.813 flat angles P-C4'-P energy: -93.336 tors. eta vs tors. theta energy: -209.771 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2346.792863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.792863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.422750 (E_RNA) where: Base-Base interactions energy: -1707.151 where: short stacking energy: -706.737 Base-Backbone interact. energy: -2.964 local terms energy: -640.308075 where: bonds (distance) C4'-P energy: -93.690 bonds (distance) P-C4' energy: -101.002 flat angles C4'-P-C4' energy: -140.401 flat angles P-C4'-P energy: -97.337 tors. eta vs tors. theta energy: -207.878 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2288.218950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.218950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.438460 (E_RNA) where: Base-Base interactions energy: -1650.533 where: short stacking energy: -669.932 Base-Backbone interact. energy: -2.552 local terms energy: -639.353140 where: bonds (distance) C4'-P energy: -118.468 bonds (distance) P-C4' energy: -91.321 flat angles C4'-P-C4' energy: -137.998 flat angles P-C4'-P energy: -100.694 tors. eta vs tors. theta energy: -190.873 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2243.848257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.848257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.319200 (E_RNA) where: Base-Base interactions energy: -1653.845 where: short stacking energy: -644.660 Base-Backbone interact. energy: -0.298 local terms energy: -595.176209 where: bonds (distance) C4'-P energy: -97.197 bonds (distance) P-C4' energy: -101.295 flat angles C4'-P-C4' energy: -132.726 flat angles P-C4'-P energy: -74.975 tors. eta vs tors. theta energy: -188.984 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -2161.782263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.782263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.294182 (E_RNA) where: Base-Base interactions energy: -1567.266 where: short stacking energy: -641.519 Base-Backbone interact. energy: -1.731 local terms energy: -598.297414 where: bonds (distance) C4'-P energy: -119.891 bonds (distance) P-C4' energy: -90.908 flat angles C4'-P-C4' energy: -123.007 flat angles P-C4'-P energy: -66.021 tors. eta vs tors. theta energy: -198.470 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: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -2131.889028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.889028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.028759 (E_RNA) where: Base-Base interactions energy: -1551.053 where: short stacking energy: -643.241 Base-Backbone interact. energy: -1.359 local terms energy: -585.617393 where: bonds (distance) C4'-P energy: -90.018 bonds (distance) P-C4' energy: -100.918 flat angles C4'-P-C4' energy: -116.511 flat angles P-C4'-P energy: -92.962 tors. eta vs tors. theta energy: -185.208 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: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1999.352912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.352912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.590221 (E_RNA) where: Base-Base interactions energy: -1452.513 where: short stacking energy: -595.994 Base-Backbone interact. energy: 3.083 local terms energy: -561.160116 where: bonds (distance) C4'-P energy: -96.223 bonds (distance) P-C4' energy: -99.168 flat angles C4'-P-C4' energy: -136.089 flat angles P-C4'-P energy: -68.841 tors. eta vs tors. theta energy: -160.839 Dist. restrs. and SS energy: 11.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2576.861623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.861623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.986712 (E_RNA) where: Base-Base interactions energy: -1845.981 where: short stacking energy: -751.673 Base-Backbone interact. energy: -2.496 local terms energy: -733.509413 where: bonds (distance) C4'-P energy: -135.286 bonds (distance) P-C4' energy: -134.545 flat angles C4'-P-C4' energy: -147.598 flat angles P-C4'-P energy: -108.813 tors. eta vs tors. theta energy: -207.267 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2509.551515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.551515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.336026 (E_RNA) where: Base-Base interactions energy: -1789.636 where: short stacking energy: -737.256 Base-Backbone interact. energy: -0.650 local terms energy: -722.049684 where: bonds (distance) C4'-P energy: -132.861 bonds (distance) P-C4' energy: -130.524 flat angles C4'-P-C4' energy: -153.502 flat angles P-C4'-P energy: -93.642 tors. eta vs tors. theta energy: -211.520 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2485.759006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.759006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.740286 (E_RNA) where: Base-Base interactions energy: -1799.541 where: short stacking energy: -744.875 Base-Backbone interact. energy: 0.769 local terms energy: -691.967412 where: bonds (distance) C4'-P energy: -124.776 bonds (distance) P-C4' energy: -119.129 flat angles C4'-P-C4' energy: -136.936 flat angles P-C4'-P energy: -88.071 tors. eta vs tors. theta energy: -223.057 Dist. restrs. and SS energy: 4.981 (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: 341 Temperature: 1.050000 Total energy: -2428.956659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.956659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.818325 (E_RNA) where: Base-Base interactions energy: -1760.821 where: short stacking energy: -715.192 Base-Backbone interact. energy: -3.163 local terms energy: -669.834065 where: bonds (distance) C4'-P energy: -114.732 bonds (distance) P-C4' energy: -119.565 flat angles C4'-P-C4' energy: -143.635 flat angles P-C4'-P energy: -79.023 tors. eta vs tors. theta energy: -212.879 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2338.911173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.911173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.753782 (E_RNA) where: Base-Base interactions energy: -1670.420 where: short stacking energy: -685.151 Base-Backbone interact. energy: -3.183 local terms energy: -669.150717 where: bonds (distance) C4'-P energy: -113.165 bonds (distance) P-C4' energy: -127.698 flat angles C4'-P-C4' energy: -127.926 flat angles P-C4'-P energy: -96.357 tors. eta vs tors. theta energy: -204.005 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2321.429592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.429592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.793710 (E_RNA) where: Base-Base interactions energy: -1679.398 where: short stacking energy: -686.539 Base-Backbone interact. energy: -2.542 local terms energy: -642.853631 where: bonds (distance) C4'-P energy: -115.686 bonds (distance) P-C4' energy: -104.680 flat angles C4'-P-C4' energy: -140.240 flat angles P-C4'-P energy: -86.212 tors. eta vs tors. theta energy: -196.036 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: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2267.274098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.274098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.905195 (E_RNA) where: Base-Base interactions energy: -1650.127 where: short stacking energy: -692.734 Base-Backbone interact. energy: -1.889 local terms energy: -618.888947 where: bonds (distance) C4'-P energy: -105.383 bonds (distance) P-C4' energy: -92.296 flat angles C4'-P-C4' energy: -131.695 flat angles P-C4'-P energy: -91.446 tors. eta vs tors. theta energy: -198.070 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: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2136.342050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.342050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.390553 (E_RNA) where: Base-Base interactions energy: -1516.753 where: short stacking energy: -622.127 Base-Backbone interact. energy: -1.508 local terms energy: -625.129631 where: bonds (distance) C4'-P energy: -124.284 bonds (distance) P-C4' energy: -94.037 flat angles C4'-P-C4' energy: -129.564 flat angles P-C4'-P energy: -89.980 tors. eta vs tors. theta energy: -187.264 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -2136.195486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.195486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.112742 (E_RNA) where: Base-Base interactions energy: -1532.691 where: short stacking energy: -634.540 Base-Backbone interact. energy: -0.531 local terms energy: -611.890810 where: bonds (distance) C4'-P energy: -111.874 bonds (distance) P-C4' energy: -102.616 flat angles C4'-P-C4' energy: -136.888 flat angles P-C4'-P energy: -74.892 tors. eta vs tors. theta energy: -185.620 Dist. restrs. and SS energy: 8.917 (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: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -2051.526196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.526196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.346130 (E_RNA) where: Base-Base interactions energy: -1480.029 where: short stacking energy: -614.102 Base-Backbone interact. energy: -3.324 local terms energy: -575.993694 where: bonds (distance) C4'-P energy: -89.569 bonds (distance) P-C4' energy: -99.722 flat angles C4'-P-C4' energy: -127.526 flat angles P-C4'-P energy: -80.565 tors. eta vs tors. theta energy: -178.611 Dist. restrs. and SS energy: 7.820 (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: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2576.836953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.836953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.598381 (E_RNA) where: Base-Base interactions energy: -1847.357 where: short stacking energy: -741.940 Base-Backbone interact. energy: -0.512 local terms energy: -733.729019 where: bonds (distance) C4'-P energy: -125.859 bonds (distance) P-C4' energy: -133.011 flat angles C4'-P-C4' energy: -152.428 flat angles P-C4'-P energy: -101.749 tors. eta vs tors. theta energy: -220.681 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2494.972066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.972066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.263588 (E_RNA) where: Base-Base interactions energy: -1792.943 where: short stacking energy: -741.033 Base-Backbone interact. energy: 0.595 local terms energy: -704.916433 where: bonds (distance) C4'-P energy: -126.974 bonds (distance) P-C4' energy: -108.348 flat angles C4'-P-C4' energy: -150.865 flat angles P-C4'-P energy: -103.483 tors. eta vs tors. theta energy: -215.247 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2459.290628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.290628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.179295 (E_RNA) where: Base-Base interactions energy: -1758.236 where: short stacking energy: -709.739 Base-Backbone interact. energy: -2.259 local terms energy: -705.684232 where: bonds (distance) C4'-P energy: -120.317 bonds (distance) P-C4' energy: -136.276 flat angles C4'-P-C4' energy: -147.744 flat angles P-C4'-P energy: -86.555 tors. eta vs tors. theta energy: -214.792 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2417.022296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.022296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.290479 (E_RNA) where: Base-Base interactions energy: -1739.674 where: short stacking energy: -702.726 Base-Backbone interact. energy: -4.560 local terms energy: -679.055933 where: bonds (distance) C4'-P energy: -118.963 bonds (distance) P-C4' energy: -116.884 flat angles C4'-P-C4' energy: -143.257 flat angles P-C4'-P energy: -92.980 tors. eta vs tors. theta energy: -206.973 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2351.534336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.534336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.396255 (E_RNA) where: Base-Base interactions energy: -1691.258 where: short stacking energy: -712.571 Base-Backbone interact. energy: -2.600 local terms energy: -660.538746 where: bonds (distance) C4'-P energy: -118.901 bonds (distance) P-C4' energy: -123.483 flat angles C4'-P-C4' energy: -144.834 flat angles P-C4'-P energy: -73.448 tors. eta vs tors. theta energy: -199.873 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2318.698953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.698953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.421117 (E_RNA) where: Base-Base interactions energy: -1667.326 where: short stacking energy: -698.339 Base-Backbone interact. energy: 1.444 local terms energy: -657.538824 where: bonds (distance) C4'-P energy: -108.951 bonds (distance) P-C4' energy: -102.685 flat angles C4'-P-C4' energy: -142.900 flat angles P-C4'-P energy: -95.495 tors. eta vs tors. theta energy: -207.509 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2212.152306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.152306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.617185 (E_RNA) where: Base-Base interactions energy: -1599.778 where: short stacking energy: -672.979 Base-Backbone interact. energy: -1.361 local terms energy: -615.478102 where: bonds (distance) C4'-P energy: -102.088 bonds (distance) P-C4' energy: -111.769 flat angles C4'-P-C4' energy: -131.832 flat angles P-C4'-P energy: -76.723 tors. eta vs tors. theta energy: -193.066 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2199.672775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.672775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.422277 (E_RNA) where: Base-Base interactions energy: -1568.441 where: short stacking energy: -646.938 Base-Backbone interact. energy: -1.809 local terms energy: -634.172608 where: bonds (distance) C4'-P energy: -98.642 bonds (distance) P-C4' energy: -104.595 flat angles C4'-P-C4' energy: -142.055 flat angles P-C4'-P energy: -81.388 tors. eta vs tors. theta energy: -207.493 Dist. restrs. and SS energy: 4.750 (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: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -2089.529003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.529003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.519108 (E_RNA) where: Base-Base interactions energy: -1490.157 where: short stacking energy: -585.768 Base-Backbone interact. energy: -3.449 local terms energy: -606.913049 where: bonds (distance) C4'-P energy: -104.537 bonds (distance) P-C4' energy: -99.004 flat angles C4'-P-C4' energy: -125.299 flat angles P-C4'-P energy: -94.914 tors. eta vs tors. theta energy: -183.159 Dist. restrs. and SS energy: 10.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -2007.250529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.250529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.467933 (E_RNA) where: Base-Base interactions energy: -1451.806 where: short stacking energy: -586.307 Base-Backbone interact. energy: -3.519 local terms energy: -566.142704 where: bonds (distance) C4'-P energy: -96.774 bonds (distance) P-C4' energy: -98.352 flat angles C4'-P-C4' energy: -131.349 flat angles P-C4'-P energy: -70.043 tors. eta vs tors. theta energy: -169.625 Dist. restrs. and SS energy: 14.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2557.161691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.161691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.530987 (E_RNA) where: Base-Base interactions energy: -1817.462 where: short stacking energy: -739.043 Base-Backbone interact. energy: -4.619 local terms energy: -739.450205 where: bonds (distance) C4'-P energy: -115.311 bonds (distance) P-C4' energy: -140.145 flat angles C4'-P-C4' energy: -158.833 flat angles P-C4'-P energy: -108.721 tors. eta vs tors. theta energy: -216.440 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2509.719900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.719900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.253535 (E_RNA) where: Base-Base interactions energy: -1809.025 where: short stacking energy: -742.318 Base-Backbone interact. energy: -2.578 local terms energy: -700.650214 where: bonds (distance) C4'-P energy: -110.163 bonds (distance) P-C4' energy: -129.489 flat angles C4'-P-C4' energy: -153.794 flat angles P-C4'-P energy: -94.817 tors. eta vs tors. theta energy: -212.386 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: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2483.515463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.515463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.133176 (E_RNA) where: Base-Base interactions energy: -1792.383 where: short stacking energy: -712.460 Base-Backbone interact. energy: -1.163 local terms energy: -695.587129 where: bonds (distance) C4'-P energy: -123.640 bonds (distance) P-C4' energy: -116.294 flat angles C4'-P-C4' energy: -144.140 flat angles P-C4'-P energy: -102.948 tors. eta vs tors. theta energy: -208.566 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2400.596622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.596622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.675807 (E_RNA) where: Base-Base interactions energy: -1724.122 where: short stacking energy: -718.092 Base-Backbone interact. energy: -2.164 local terms energy: -685.389919 where: bonds (distance) C4'-P energy: -116.317 bonds (distance) P-C4' energy: -120.992 flat angles C4'-P-C4' energy: -149.216 flat angles P-C4'-P energy: -92.161 tors. eta vs tors. theta energy: -206.703 Dist. restrs. and SS energy: 11.079 (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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2311.548439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.548439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.805829 (E_RNA) where: Base-Base interactions energy: -1668.324 where: short stacking energy: -677.221 Base-Backbone interact. energy: -2.631 local terms energy: -642.851788 where: bonds (distance) C4'-P energy: -103.666 bonds (distance) P-C4' energy: -133.350 flat angles C4'-P-C4' energy: -125.164 flat angles P-C4'-P energy: -88.041 tors. eta vs tors. theta energy: -192.631 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2301.297420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.297420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.687231 (E_RNA) where: Base-Base interactions energy: -1648.207 where: short stacking energy: -679.235 Base-Backbone interact. energy: -3.829 local terms energy: -651.651712 where: bonds (distance) C4'-P energy: -100.082 bonds (distance) P-C4' energy: -121.492 flat angles C4'-P-C4' energy: -136.243 flat angles P-C4'-P energy: -94.894 tors. eta vs tors. theta energy: -198.941 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: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2265.460192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.460192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.136406 (E_RNA) where: Base-Base interactions energy: -1637.745 where: short stacking energy: -666.936 Base-Backbone interact. energy: -1.108 local terms energy: -632.283507 where: bonds (distance) C4'-P energy: -108.235 bonds (distance) P-C4' energy: -109.666 flat angles C4'-P-C4' energy: -132.609 flat angles P-C4'-P energy: -89.404 tors. eta vs tors. theta energy: -192.369 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -2163.197403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.197403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.603371 (E_RNA) where: Base-Base interactions energy: -1556.649 where: short stacking energy: -638.138 Base-Backbone interact. energy: -2.905 local terms energy: -608.048970 where: bonds (distance) C4'-P energy: -97.842 bonds (distance) P-C4' energy: -100.486 flat angles C4'-P-C4' energy: -134.068 flat angles P-C4'-P energy: -92.199 tors. eta vs tors. theta energy: -183.454 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: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -2129.706700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.706700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.058704 (E_RNA) where: Base-Base interactions energy: -1541.760 where: short stacking energy: -644.098 Base-Backbone interact. energy: 3.754 local terms energy: -597.053252 where: bonds (distance) C4'-P energy: -96.855 bonds (distance) P-C4' energy: -106.112 flat angles C4'-P-C4' energy: -134.692 flat angles P-C4'-P energy: -74.695 tors. eta vs tors. theta energy: -184.699 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -2046.876709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.876709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.520788 (E_RNA) where: Base-Base interactions energy: -1487.176 where: short stacking energy: -578.984 Base-Backbone interact. energy: 0.312 local terms energy: -565.656563 where: bonds (distance) C4'-P energy: -98.172 bonds (distance) P-C4' energy: -94.462 flat angles C4'-P-C4' energy: -125.551 flat angles P-C4'-P energy: -81.957 tors. eta vs tors. theta energy: -165.514 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2558.066077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.066077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.593082 (E_RNA) where: Base-Base interactions energy: -1825.377 where: short stacking energy: -745.351 Base-Backbone interact. energy: -1.349 local terms energy: -733.866995 where: bonds (distance) C4'-P energy: -122.336 bonds (distance) P-C4' energy: -140.377 flat angles C4'-P-C4' energy: -150.923 flat angles P-C4'-P energy: -98.071 tors. eta vs tors. theta energy: -222.160 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2525.872351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.872351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.033697 (E_RNA) where: Base-Base interactions energy: -1815.544 where: short stacking energy: -740.370 Base-Backbone interact. energy: -4.307 local terms energy: -711.182233 where: bonds (distance) C4'-P energy: -117.042 bonds (distance) P-C4' energy: -119.884 flat angles C4'-P-C4' energy: -156.954 flat angles P-C4'-P energy: -105.963 tors. eta vs tors. theta energy: -211.338 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2445.257380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.257380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.961802 (E_RNA) where: Base-Base interactions energy: -1755.062 where: short stacking energy: -721.320 Base-Backbone interact. energy: -1.992 local terms energy: -691.907766 where: bonds (distance) C4'-P energy: -120.101 bonds (distance) P-C4' energy: -124.501 flat angles C4'-P-C4' energy: -155.255 flat angles P-C4'-P energy: -80.715 tors. eta vs tors. theta energy: -211.335 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: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2406.137098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.137098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.283355 (E_RNA) where: Base-Base interactions energy: -1723.251 where: short stacking energy: -699.223 Base-Backbone interact. energy: -0.022 local terms energy: -691.010097 where: bonds (distance) C4'-P energy: -119.449 bonds (distance) P-C4' energy: -111.911 flat angles C4'-P-C4' energy: -147.215 flat angles P-C4'-P energy: -101.203 tors. eta vs tors. theta energy: -211.232 Dist. restrs. and SS energy: 8.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2367.919262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.919262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.389655 (E_RNA) where: Base-Base interactions energy: -1703.661 where: short stacking energy: -701.954 Base-Backbone interact. energy: -1.079 local terms energy: -668.649707 where: bonds (distance) C4'-P energy: -111.954 bonds (distance) P-C4' energy: -123.758 flat angles C4'-P-C4' energy: -135.275 flat angles P-C4'-P energy: -97.347 tors. eta vs tors. theta energy: -200.316 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2266.226062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.226062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.906404 (E_RNA) where: Base-Base interactions energy: -1654.296 where: short stacking energy: -686.639 Base-Backbone interact. energy: -1.860 local terms energy: -615.749987 where: bonds (distance) C4'-P energy: -103.241 bonds (distance) P-C4' energy: -118.167 flat angles C4'-P-C4' energy: -134.914 flat angles P-C4'-P energy: -70.239 tors. eta vs tors. theta energy: -189.188 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: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2235.468528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.468528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.532739 (E_RNA) where: Base-Base interactions energy: -1643.055 where: short stacking energy: -660.153 Base-Backbone interact. energy: -0.101 local terms energy: -596.377248 where: bonds (distance) C4'-P energy: -108.723 bonds (distance) P-C4' energy: -81.629 flat angles C4'-P-C4' energy: -130.285 flat angles P-C4'-P energy: -85.243 tors. eta vs tors. theta energy: -190.498 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -2194.484743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.484743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.522538 (E_RNA) where: Base-Base interactions energy: -1550.428 where: short stacking energy: -644.179 Base-Backbone interact. energy: -1.796 local terms energy: -648.298576 where: bonds (distance) C4'-P energy: -124.647 bonds (distance) P-C4' energy: -106.140 flat angles C4'-P-C4' energy: -135.149 flat angles P-C4'-P energy: -91.286 tors. eta vs tors. theta energy: -191.076 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: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -2124.026391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.026391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.812854 (E_RNA) where: Base-Base interactions energy: -1541.800 where: short stacking energy: -647.888 Base-Backbone interact. energy: 3.974 local terms energy: -597.986403 where: bonds (distance) C4'-P energy: -102.545 bonds (distance) P-C4' energy: -96.129 flat angles C4'-P-C4' energy: -120.861 flat angles P-C4'-P energy: -79.599 tors. eta vs tors. theta energy: -198.853 Dist. restrs. and SS energy: 11.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -2023.946091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.946091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.349075 (E_RNA) where: Base-Base interactions energy: -1455.115 where: short stacking energy: -598.341 Base-Backbone interact. energy: 0.036 local terms energy: -577.270098 where: bonds (distance) C4'-P energy: -90.577 bonds (distance) P-C4' energy: -105.716 flat angles C4'-P-C4' energy: -138.059 flat angles P-C4'-P energy: -67.816 tors. eta vs tors. theta energy: -175.102 Dist. restrs. and SS energy: 8.403 (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: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2564.437249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.437249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.320491 (E_RNA) where: Base-Base interactions energy: -1820.621 where: short stacking energy: -774.103 Base-Backbone interact. energy: -0.588 local terms energy: -746.111142 where: bonds (distance) C4'-P energy: -128.060 bonds (distance) P-C4' energy: -128.662 flat angles C4'-P-C4' energy: -162.070 flat angles P-C4'-P energy: -108.561 tors. eta vs tors. theta energy: -218.758 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2530.769793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.769793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.646727 (E_RNA) where: Base-Base interactions energy: -1812.859 where: short stacking energy: -729.058 Base-Backbone interact. energy: -1.904 local terms energy: -719.883848 where: bonds (distance) C4'-P energy: -127.408 bonds (distance) P-C4' energy: -140.150 flat angles C4'-P-C4' energy: -142.702 flat angles P-C4'-P energy: -106.922 tors. eta vs tors. theta energy: -202.702 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: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2478.711107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.711107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.230283 (E_RNA) where: Base-Base interactions energy: -1790.524 where: short stacking energy: -727.127 Base-Backbone interact. energy: -1.614 local terms energy: -690.091875 where: bonds (distance) C4'-P energy: -117.694 bonds (distance) P-C4' energy: -115.391 flat angles C4'-P-C4' energy: -138.814 flat angles P-C4'-P energy: -100.435 tors. eta vs tors. theta energy: -217.757 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2414.687384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.687384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.492239 (E_RNA) where: Base-Base interactions energy: -1733.604 where: short stacking energy: -703.225 Base-Backbone interact. energy: -0.847 local terms energy: -689.040879 where: bonds (distance) C4'-P energy: -105.138 bonds (distance) P-C4' energy: -128.576 flat angles C4'-P-C4' energy: -158.089 flat angles P-C4'-P energy: -102.283 tors. eta vs tors. theta energy: -194.955 Dist. restrs. and SS energy: 8.805 (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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2350.800077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.800077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.100221 (E_RNA) where: Base-Base interactions energy: -1679.956 where: short stacking energy: -690.812 Base-Backbone interact. energy: 2.363 local terms energy: -677.507837 where: bonds (distance) C4'-P energy: -113.245 bonds (distance) P-C4' energy: -120.810 flat angles C4'-P-C4' energy: -146.699 flat angles P-C4'-P energy: -94.787 tors. eta vs tors. theta energy: -201.966 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2312.916147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.916147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.745610 (E_RNA) where: Base-Base interactions energy: -1658.845 where: short stacking energy: -668.297 Base-Backbone interact. energy: 0.267 local terms energy: -661.167606 where: bonds (distance) C4'-P energy: -118.116 bonds (distance) P-C4' energy: -132.458 flat angles C4'-P-C4' energy: -130.007 flat angles P-C4'-P energy: -85.308 tors. eta vs tors. theta energy: -195.279 Dist. restrs. and SS energy: 6.829 (S_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: 345 Temperature: 1.200000 Total energy: -2238.786439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.786439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.112703 (E_RNA) where: Base-Base interactions energy: -1624.054 where: short stacking energy: -663.410 Base-Backbone interact. energy: 1.337 local terms energy: -620.395470 where: bonds (distance) C4'-P energy: -102.721 bonds (distance) P-C4' energy: -105.364 flat angles C4'-P-C4' energy: -136.077 flat angles P-C4'-P energy: -84.767 tors. eta vs tors. theta energy: -191.466 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -2159.640305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.640305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.215127 (E_RNA) where: Base-Base interactions energy: -1578.418 where: short stacking energy: -631.479 Base-Backbone interact. energy: 0.455 local terms energy: -585.252414 where: bonds (distance) C4'-P energy: -98.263 bonds (distance) P-C4' energy: -99.085 flat angles C4'-P-C4' energy: -133.346 flat angles P-C4'-P energy: -69.854 tors. eta vs tors. theta energy: -184.704 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -2128.072219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.072219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.049668 (E_RNA) where: Base-Base interactions energy: -1561.472 where: short stacking energy: -651.592 Base-Backbone interact. energy: -1.574 local terms energy: -574.004260 where: bonds (distance) C4'-P energy: -95.720 bonds (distance) P-C4' energy: -91.508 flat angles C4'-P-C4' energy: -120.124 flat angles P-C4'-P energy: -89.197 tors. eta vs tors. theta energy: -177.455 Dist. restrs. and SS energy: 8.977 (S_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: -2029.759337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.759337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.066101 (E_RNA) where: Base-Base interactions energy: -1448.251 where: short stacking energy: -593.849 Base-Backbone interact. energy: -0.954 local terms energy: -586.861126 where: bonds (distance) C4'-P energy: -94.037 bonds (distance) P-C4' energy: -98.213 flat angles C4'-P-C4' energy: -132.352 flat angles P-C4'-P energy: -85.148 tors. eta vs tors. theta energy: -177.112 Dist. restrs. and SS energy: 6.307 (S_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: 346 Temperature: 0.900000 Total energy: -2584.913942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.913942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.282361 (E_RNA) where: Base-Base interactions energy: -1838.234 where: short stacking energy: -748.426 Base-Backbone interact. energy: -3.422 local terms energy: -746.625679 where: bonds (distance) C4'-P energy: -132.503 bonds (distance) P-C4' energy: -142.504 flat angles C4'-P-C4' energy: -152.172 flat angles P-C4'-P energy: -99.937 tors. eta vs tors. theta energy: -219.509 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: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2529.831400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.831400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.830496 (E_RNA) where: Base-Base interactions energy: -1799.945 where: short stacking energy: -745.601 Base-Backbone interact. energy: -2.892 local terms energy: -731.992590 where: bonds (distance) C4'-P energy: -123.525 bonds (distance) P-C4' energy: -131.560 flat angles C4'-P-C4' energy: -152.154 flat angles P-C4'-P energy: -117.080 tors. eta vs tors. theta energy: -207.673 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: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2418.377411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.377411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.628060 (E_RNA) where: Base-Base interactions energy: -1743.842 where: short stacking energy: -719.971 Base-Backbone interact. energy: -3.153 local terms energy: -679.633618 where: bonds (distance) C4'-P energy: -123.562 bonds (distance) P-C4' energy: -127.723 flat angles C4'-P-C4' energy: -144.143 flat angles P-C4'-P energy: -88.394 tors. eta vs tors. theta energy: -195.812 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2443.317765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.317765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.616084 (E_RNA) where: Base-Base interactions energy: -1737.098 where: short stacking energy: -715.583 Base-Backbone interact. energy: -2.126 local terms energy: -707.392075 where: bonds (distance) C4'-P energy: -109.296 bonds (distance) P-C4' energy: -133.644 flat angles C4'-P-C4' energy: -139.162 flat angles P-C4'-P energy: -113.127 tors. eta vs tors. theta energy: -212.163 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2334.632532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.632532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.110377 (E_RNA) where: Base-Base interactions energy: -1681.813 where: short stacking energy: -690.574 Base-Backbone interact. energy: -1.862 local terms energy: -654.436336 where: bonds (distance) C4'-P energy: -108.341 bonds (distance) P-C4' energy: -107.077 flat angles C4'-P-C4' energy: -137.685 flat angles P-C4'-P energy: -93.532 tors. eta vs tors. theta energy: -207.800 Dist. restrs. and SS energy: 3.478 (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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2294.376689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.376689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.920752 (E_RNA) where: Base-Base interactions energy: -1677.517 where: short stacking energy: -675.530 Base-Backbone interact. energy: -2.458 local terms energy: -617.945761 where: bonds (distance) C4'-P energy: -94.334 bonds (distance) P-C4' energy: -117.805 flat angles C4'-P-C4' energy: -128.272 flat angles P-C4'-P energy: -81.642 tors. eta vs tors. theta energy: -195.892 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2257.531391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.531391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.944089 (E_RNA) where: Base-Base interactions energy: -1630.342 where: short stacking energy: -671.745 Base-Backbone interact. energy: -4.468 local terms energy: -626.134277 where: bonds (distance) C4'-P energy: -99.189 bonds (distance) P-C4' energy: -97.316 flat angles C4'-P-C4' energy: -143.191 flat angles P-C4'-P energy: -87.926 tors. eta vs tors. theta energy: -198.512 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: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -2154.154937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.154937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.657888 (E_RNA) where: Base-Base interactions energy: -1570.372 where: short stacking energy: -638.251 Base-Backbone interact. energy: -1.217 local terms energy: -586.069429 where: bonds (distance) C4'-P energy: -96.877 bonds (distance) P-C4' energy: -87.780 flat angles C4'-P-C4' energy: -127.007 flat angles P-C4'-P energy: -85.819 tors. eta vs tors. theta energy: -188.587 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: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -2120.492184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.492184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.697479 (E_RNA) where: Base-Base interactions energy: -1544.164 where: short stacking energy: -637.592 Base-Backbone interact. energy: -2.153 local terms energy: -579.380649 where: bonds (distance) C4'-P energy: -101.572 bonds (distance) P-C4' energy: -91.547 flat angles C4'-P-C4' energy: -126.836 flat angles P-C4'-P energy: -76.910 tors. eta vs tors. theta energy: -182.516 Dist. restrs. and SS energy: 5.205 (S_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: -2020.318736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.318736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.636233 (E_RNA) where: Base-Base interactions energy: -1478.602 where: short stacking energy: -589.765 Base-Backbone interact. energy: 1.478 local terms energy: -549.512164 where: bonds (distance) C4'-P energy: -85.959 bonds (distance) P-C4' energy: -96.091 flat angles C4'-P-C4' energy: -123.894 flat angles P-C4'-P energy: -71.176 tors. eta vs tors. theta energy: -172.392 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2580.385336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.385336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.507999 (E_RNA) where: Base-Base interactions energy: -1835.694 where: short stacking energy: -757.560 Base-Backbone interact. energy: -3.235 local terms energy: -744.579033 where: bonds (distance) C4'-P energy: -132.751 bonds (distance) P-C4' energy: -136.245 flat angles C4'-P-C4' energy: -147.770 flat angles P-C4'-P energy: -109.104 tors. eta vs tors. theta energy: -218.709 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: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2532.398611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.398611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.402597 (E_RNA) where: Base-Base interactions energy: -1825.119 where: short stacking energy: -761.724 Base-Backbone interact. energy: -2.494 local terms energy: -707.789433 where: bonds (distance) C4'-P energy: -122.111 bonds (distance) P-C4' energy: -121.721 flat angles C4'-P-C4' energy: -143.966 flat angles P-C4'-P energy: -105.661 tors. eta vs tors. theta energy: -214.330 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2433.703345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.703345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.572252 (E_RNA) where: Base-Base interactions energy: -1756.619 where: short stacking energy: -714.081 Base-Backbone interact. energy: -1.956 local terms energy: -684.997865 where: bonds (distance) C4'-P energy: -124.657 bonds (distance) P-C4' energy: -120.490 flat angles C4'-P-C4' energy: -142.397 flat angles P-C4'-P energy: -99.790 tors. eta vs tors. theta energy: -197.664 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2375.857113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.857113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.126476 (E_RNA) where: Base-Base interactions energy: -1698.558 where: short stacking energy: -693.081 Base-Backbone interact. energy: -1.638 local terms energy: -678.930680 where: bonds (distance) C4'-P energy: -112.858 bonds (distance) P-C4' energy: -116.788 flat angles C4'-P-C4' energy: -147.038 flat angles P-C4'-P energy: -89.996 tors. eta vs tors. theta energy: -212.251 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: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2390.101531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.101531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.365411 (E_RNA) where: Base-Base interactions energy: -1727.525 where: short stacking energy: -686.664 Base-Backbone interact. energy: -1.684 local terms energy: -665.156612 where: bonds (distance) C4'-P energy: -118.410 bonds (distance) P-C4' energy: -102.918 flat angles C4'-P-C4' energy: -138.547 flat angles P-C4'-P energy: -90.602 tors. eta vs tors. theta energy: -214.679 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2297.238194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.238194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.176705 (E_RNA) where: Base-Base interactions energy: -1651.273 where: short stacking energy: -668.753 Base-Backbone interact. energy: -2.198 local terms energy: -646.706433 where: bonds (distance) C4'-P energy: -109.875 bonds (distance) P-C4' energy: -118.536 flat angles C4'-P-C4' energy: -148.370 flat angles P-C4'-P energy: -76.417 tors. eta vs tors. theta energy: -193.509 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: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2207.522963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.522963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.356469 (E_RNA) where: Base-Base interactions energy: -1600.612 where: short stacking energy: -658.220 Base-Backbone interact. energy: -2.467 local terms energy: -610.278315 where: bonds (distance) C4'-P energy: -98.546 bonds (distance) P-C4' energy: -126.159 flat angles C4'-P-C4' energy: -135.247 flat angles P-C4'-P energy: -77.329 tors. eta vs tors. theta energy: -172.998 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: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2143.023048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.023048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.452592 (E_RNA) where: Base-Base interactions energy: -1526.273 where: short stacking energy: -620.699 Base-Backbone interact. energy: 3.009 local terms energy: -623.188862 where: bonds (distance) C4'-P energy: -101.312 bonds (distance) P-C4' energy: -112.097 flat angles C4'-P-C4' energy: -137.795 flat angles P-C4'-P energy: -79.759 tors. eta vs tors. theta energy: -192.226 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -2078.834631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.834631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.049309 (E_RNA) where: Base-Base interactions energy: -1518.388 where: short stacking energy: -622.337 Base-Backbone interact. energy: -2.804 local terms energy: -567.857407 where: bonds (distance) C4'-P energy: -92.720 bonds (distance) P-C4' energy: -107.815 flat angles C4'-P-C4' energy: -125.871 flat angles P-C4'-P energy: -67.978 tors. eta vs tors. theta energy: -173.473 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -2037.922257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.922257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.460299 (E_RNA) where: Base-Base interactions energy: -1495.319 where: short stacking energy: -625.804 Base-Backbone interact. energy: -2.142 local terms energy: -545.999054 where: bonds (distance) C4'-P energy: -78.594 bonds (distance) P-C4' energy: -90.063 flat angles C4'-P-C4' energy: -128.708 flat angles P-C4'-P energy: -62.326 tors. eta vs tors. theta energy: -186.307 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2549.618766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.618766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.689570 (E_RNA) where: Base-Base interactions energy: -1831.883 where: short stacking energy: -740.648 Base-Backbone interact. energy: -1.940 local terms energy: -719.866832 where: bonds (distance) C4'-P energy: -126.129 bonds (distance) P-C4' energy: -128.701 flat angles C4'-P-C4' energy: -155.837 flat angles P-C4'-P energy: -97.415 tors. eta vs tors. theta energy: -211.785 Dist. restrs. and SS energy: 4.071 (S_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: 348 Temperature: 0.950000 Total energy: -2517.471487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.471487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.897413 (E_RNA) where: Base-Base interactions energy: -1796.055 where: short stacking energy: -734.372 Base-Backbone interact. energy: -2.536 local terms energy: -724.306494 where: bonds (distance) C4'-P energy: -130.532 bonds (distance) P-C4' energy: -125.503 flat angles C4'-P-C4' energy: -150.495 flat angles P-C4'-P energy: -103.183 tors. eta vs tors. theta energy: -214.594 Dist. restrs. and SS energy: 5.426 (S_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: 348 Temperature: 1.000000 Total energy: -2467.441182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.441182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.501509 (E_RNA) where: Base-Base interactions energy: -1788.454 where: short stacking energy: -713.291 Base-Backbone interact. energy: -3.532 local terms energy: -684.515553 where: bonds (distance) C4'-P energy: -114.023 bonds (distance) P-C4' energy: -128.366 flat angles C4'-P-C4' energy: -146.108 flat angles P-C4'-P energy: -94.656 tors. eta vs tors. theta energy: -201.362 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2386.933108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.933108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.106751 (E_RNA) where: Base-Base interactions energy: -1709.338 where: short stacking energy: -702.480 Base-Backbone interact. energy: 0.603 local terms energy: -683.371163 where: bonds (distance) C4'-P energy: -122.200 bonds (distance) P-C4' energy: -119.707 flat angles C4'-P-C4' energy: -148.264 flat angles P-C4'-P energy: -92.154 tors. eta vs tors. theta energy: -201.046 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: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2354.507774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.507774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.385645 (E_RNA) where: Base-Base interactions energy: -1689.039 where: short stacking energy: -700.842 Base-Backbone interact. energy: 0.322 local terms energy: -667.668915 where: bonds (distance) C4'-P energy: -100.778 bonds (distance) P-C4' energy: -129.385 flat angles C4'-P-C4' energy: -151.799 flat angles P-C4'-P energy: -94.435 tors. eta vs tors. theta energy: -191.272 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2337.975293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.975293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.731353 (E_RNA) where: Base-Base interactions energy: -1694.592 where: short stacking energy: -719.417 Base-Backbone interact. energy: -1.109 local terms energy: -646.030492 where: bonds (distance) C4'-P energy: -105.140 bonds (distance) P-C4' energy: -125.266 flat angles C4'-P-C4' energy: -131.873 flat angles P-C4'-P energy: -70.035 tors. eta vs tors. theta energy: -213.716 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: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2244.758634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.758634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.183614 (E_RNA) where: Base-Base interactions energy: -1656.290 where: short stacking energy: -668.575 Base-Backbone interact. energy: 0.192 local terms energy: -593.085252 where: bonds (distance) C4'-P energy: -96.545 bonds (distance) P-C4' energy: -101.704 flat angles C4'-P-C4' energy: -126.424 flat angles P-C4'-P energy: -74.761 tors. eta vs tors. theta energy: -193.651 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -2187.825683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.825683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.107116 (E_RNA) where: Base-Base interactions energy: -1595.435 where: short stacking energy: -633.298 Base-Backbone interact. energy: -4.004 local terms energy: -594.668383 where: bonds (distance) C4'-P energy: -99.833 bonds (distance) P-C4' energy: -89.219 flat angles C4'-P-C4' energy: -122.918 flat angles P-C4'-P energy: -94.398 tors. eta vs tors. theta energy: -188.301 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -2120.272963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.272963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.769561 (E_RNA) where: Base-Base interactions energy: -1521.909 where: short stacking energy: -605.173 Base-Backbone interact. energy: 0.712 local terms energy: -605.572292 where: bonds (distance) C4'-P energy: -92.817 bonds (distance) P-C4' energy: -108.758 flat angles C4'-P-C4' energy: -129.361 flat angles P-C4'-P energy: -88.290 tors. eta vs tors. theta energy: -186.346 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -2007.713703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.713703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.374812 (E_RNA) where: Base-Base interactions energy: -1456.477 where: short stacking energy: -593.432 Base-Backbone interact. energy: -1.380 local terms energy: -557.517744 where: bonds (distance) C4'-P energy: -103.298 bonds (distance) P-C4' energy: -100.982 flat angles C4'-P-C4' energy: -125.561 flat angles P-C4'-P energy: -68.642 tors. eta vs tors. theta energy: -159.034 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2548.069347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.069347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.252804 (E_RNA) where: Base-Base interactions energy: -1817.674 where: short stacking energy: -760.474 Base-Backbone interact. energy: 1.351 local terms energy: -734.929819 where: bonds (distance) C4'-P energy: -128.650 bonds (distance) P-C4' energy: -133.121 flat angles C4'-P-C4' energy: -155.186 flat angles P-C4'-P energy: -105.740 tors. eta vs tors. theta energy: -212.233 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2528.360767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.360767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.954112 (E_RNA) where: Base-Base interactions energy: -1824.898 where: short stacking energy: -734.337 Base-Backbone interact. energy: -2.740 local terms energy: -704.315861 where: bonds (distance) C4'-P energy: -119.032 bonds (distance) P-C4' energy: -121.433 flat angles C4'-P-C4' energy: -148.307 flat angles P-C4'-P energy: -106.114 tors. eta vs tors. theta energy: -209.429 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2439.831457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.831457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.142236 (E_RNA) where: Base-Base interactions energy: -1753.371 where: short stacking energy: -710.731 Base-Backbone interact. energy: -2.748 local terms energy: -691.023907 where: bonds (distance) C4'-P energy: -119.554 bonds (distance) P-C4' energy: -120.696 flat angles C4'-P-C4' energy: -142.846 flat angles P-C4'-P energy: -110.441 tors. eta vs tors. theta energy: -197.487 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2405.254127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.254127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.468925 (E_RNA) where: Base-Base interactions energy: -1709.376 where: short stacking energy: -709.844 Base-Backbone interact. energy: -3.118 local terms energy: -694.975090 where: bonds (distance) C4'-P energy: -118.442 bonds (distance) P-C4' energy: -141.682 flat angles C4'-P-C4' energy: -147.696 flat angles P-C4'-P energy: -96.660 tors. eta vs tors. theta energy: -190.495 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: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2376.889670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.889670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.757825 (E_RNA) where: Base-Base interactions energy: -1714.791 where: short stacking energy: -688.783 Base-Backbone interact. energy: 4.532 local terms energy: -670.499268 where: bonds (distance) C4'-P energy: -109.254 bonds (distance) P-C4' energy: -126.437 flat angles C4'-P-C4' energy: -133.527 flat angles P-C4'-P energy: -92.333 tors. eta vs tors. theta energy: -208.948 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2327.639965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.639965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.215006 (E_RNA) where: Base-Base interactions energy: -1666.131 where: short stacking energy: -680.503 Base-Backbone interact. energy: -3.793 local terms energy: -662.290767 where: bonds (distance) C4'-P energy: -133.279 bonds (distance) P-C4' energy: -111.442 flat angles C4'-P-C4' energy: -126.263 flat angles P-C4'-P energy: -88.560 tors. eta vs tors. theta energy: -202.746 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: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2226.000886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.000886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.608197 (E_RNA) where: Base-Base interactions energy: -1614.815 where: short stacking energy: -658.087 Base-Backbone interact. energy: -2.505 local terms energy: -613.288749 where: bonds (distance) C4'-P energy: -101.204 bonds (distance) P-C4' energy: -112.627 flat angles C4'-P-C4' energy: -129.510 flat angles P-C4'-P energy: -82.316 tors. eta vs tors. theta energy: -187.632 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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -2183.873654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.873654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.494141 (E_RNA) where: Base-Base interactions energy: -1575.005 where: short stacking energy: -638.418 Base-Backbone interact. energy: -2.685 local terms energy: -610.804207 where: bonds (distance) C4'-P energy: -98.562 bonds (distance) P-C4' energy: -105.232 flat angles C4'-P-C4' energy: -126.197 flat angles P-C4'-P energy: -86.422 tors. eta vs tors. theta energy: -194.392 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: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -2136.852823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.852823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.686523 (E_RNA) where: Base-Base interactions energy: -1546.914 where: short stacking energy: -611.182 Base-Backbone interact. energy: 3.608 local terms energy: -601.380656 where: bonds (distance) C4'-P energy: -108.231 bonds (distance) P-C4' energy: -105.769 flat angles C4'-P-C4' energy: -106.003 flat angles P-C4'-P energy: -95.609 tors. eta vs tors. theta energy: -185.769 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -2080.372022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.372022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.439597 (E_RNA) where: Base-Base interactions energy: -1519.878 where: short stacking energy: -617.644 Base-Backbone interact. energy: 4.606 local terms energy: -577.168056 where: bonds (distance) C4'-P energy: -104.404 bonds (distance) P-C4' energy: -100.245 flat angles C4'-P-C4' energy: -116.061 flat angles P-C4'-P energy: -72.722 tors. eta vs tors. theta energy: -183.737 Dist. restrs. and SS energy: 12.068 (S_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: 350 Temperature: 0.900000 Total energy: -2565.207868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.207868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.335966 (E_RNA) where: Base-Base interactions energy: -1841.327 where: short stacking energy: -739.795 Base-Backbone interact. energy: -3.928 local terms energy: -722.081026 where: bonds (distance) C4'-P energy: -131.936 bonds (distance) P-C4' energy: -137.298 flat angles C4'-P-C4' energy: -147.070 flat angles P-C4'-P energy: -94.419 tors. eta vs tors. theta energy: -211.359 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: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2525.719266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.719266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.118838 (E_RNA) where: Base-Base interactions energy: -1812.016 where: short stacking energy: -750.278 Base-Backbone interact. energy: 0.170 local terms energy: -719.273217 where: bonds (distance) C4'-P energy: -136.834 bonds (distance) P-C4' energy: -140.677 flat angles C4'-P-C4' energy: -141.196 flat angles P-C4'-P energy: -99.149 tors. eta vs tors. theta energy: -201.417 Dist. restrs. and SS energy: 5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2462.575220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.575220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.069305 (E_RNA) where: Base-Base interactions energy: -1754.170 where: short stacking energy: -735.120 Base-Backbone interact. energy: 2.275 local terms energy: -713.174741 where: bonds (distance) C4'-P energy: -117.084 bonds (distance) P-C4' energy: -130.223 flat angles C4'-P-C4' energy: -149.580 flat angles P-C4'-P energy: -114.308 tors. eta vs tors. theta energy: -201.979 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2409.552540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.552540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.394925 (E_RNA) where: Base-Base interactions energy: -1746.887 where: short stacking energy: -706.152 Base-Backbone interact. energy: -3.509 local terms energy: -666.999187 where: bonds (distance) C4'-P energy: -108.342 bonds (distance) P-C4' energy: -126.538 flat angles C4'-P-C4' energy: -147.713 flat angles P-C4'-P energy: -82.549 tors. eta vs tors. theta energy: -201.857 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2401.113286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.113286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.470277 (E_RNA) where: Base-Base interactions energy: -1727.111 where: short stacking energy: -698.695 Base-Backbone interact. energy: -1.571 local terms energy: -675.788288 where: bonds (distance) C4'-P energy: -108.187 bonds (distance) P-C4' energy: -136.343 flat angles C4'-P-C4' energy: -132.247 flat angles P-C4'-P energy: -89.963 tors. eta vs tors. theta energy: -209.048 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: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2279.136676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.136676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.524037 (E_RNA) where: Base-Base interactions energy: -1659.889 where: short stacking energy: -656.764 Base-Backbone interact. energy: -1.445 local terms energy: -624.189818 where: bonds (distance) C4'-P energy: -105.755 bonds (distance) P-C4' energy: -108.035 flat angles C4'-P-C4' energy: -127.035 flat angles P-C4'-P energy: -86.356 tors. eta vs tors. theta energy: -197.008 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -2201.918375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.918375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.980572 (E_RNA) where: Base-Base interactions energy: -1586.525 where: short stacking energy: -663.015 Base-Backbone interact. energy: -3.166 local terms energy: -617.289057 where: bonds (distance) C4'-P energy: -103.389 bonds (distance) P-C4' energy: -102.846 flat angles C4'-P-C4' energy: -129.238 flat angles P-C4'-P energy: -82.317 tors. eta vs tors. theta energy: -199.499 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -2207.289055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.289055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.729193 (E_RNA) where: Base-Base interactions energy: -1602.220 where: short stacking energy: -655.275 Base-Backbone interact. energy: -2.225 local terms energy: -607.283401 where: bonds (distance) C4'-P energy: -110.539 bonds (distance) P-C4' energy: -97.576 flat angles C4'-P-C4' energy: -132.043 flat angles P-C4'-P energy: -80.217 tors. eta vs tors. theta energy: -186.908 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -2082.407387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.407387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.252165 (E_RNA) where: Base-Base interactions energy: -1522.630 where: short stacking energy: -614.419 Base-Backbone interact. energy: 2.206 local terms energy: -567.827764 where: bonds (distance) C4'-P energy: -96.540 bonds (distance) P-C4' energy: -101.908 flat angles C4'-P-C4' energy: -120.901 flat angles P-C4'-P energy: -74.854 tors. eta vs tors. theta energy: -173.625 Dist. restrs. and SS energy: 5.845 (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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -2069.595250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.595250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.085914 (E_RNA) where: Base-Base interactions energy: -1500.534 where: short stacking energy: -586.518 Base-Backbone interact. energy: -1.276 local terms energy: -573.275326 where: bonds (distance) C4'-P energy: -105.653 bonds (distance) P-C4' energy: -88.210 flat angles C4'-P-C4' energy: -132.213 flat angles P-C4'-P energy: -67.784 tors. eta vs tors. theta energy: -179.416 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2565.585261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.585261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.539263 (E_RNA) where: Base-Base interactions energy: -1852.477 where: short stacking energy: -759.960 Base-Backbone interact. energy: -4.388 local terms energy: -713.674673 where: bonds (distance) C4'-P energy: -122.339 bonds (distance) P-C4' energy: -124.868 flat angles C4'-P-C4' energy: -153.284 flat angles P-C4'-P energy: -106.108 tors. eta vs tors. theta energy: -207.075 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2506.646387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.646387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.375507 (E_RNA) where: Base-Base interactions energy: -1791.628 where: short stacking energy: -734.446 Base-Backbone interact. energy: -2.809 local terms energy: -714.939057 where: bonds (distance) C4'-P energy: -115.294 bonds (distance) P-C4' energy: -128.736 flat angles C4'-P-C4' energy: -157.111 flat angles P-C4'-P energy: -101.568 tors. eta vs tors. theta energy: -212.231 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2458.880266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.880266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.737765 (E_RNA) where: Base-Base interactions energy: -1790.255 where: short stacking energy: -741.050 Base-Backbone interact. energy: 2.793 local terms energy: -673.275504 where: bonds (distance) C4'-P energy: -118.731 bonds (distance) P-C4' energy: -131.387 flat angles C4'-P-C4' energy: -142.428 flat angles P-C4'-P energy: -76.230 tors. eta vs tors. theta energy: -204.498 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2450.326660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.326660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.072990 (E_RNA) where: Base-Base interactions energy: -1736.875 where: short stacking energy: -705.308 Base-Backbone interact. energy: -1.401 local terms energy: -715.797104 where: bonds (distance) C4'-P energy: -127.347 bonds (distance) P-C4' energy: -127.986 flat angles C4'-P-C4' energy: -143.032 flat angles P-C4'-P energy: -102.946 tors. eta vs tors. theta energy: -214.487 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: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2368.451760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.451760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.198806 (E_RNA) where: Base-Base interactions energy: -1698.193 where: short stacking energy: -669.800 Base-Backbone interact. energy: -3.250 local terms energy: -675.755977 where: bonds (distance) C4'-P energy: -126.534 bonds (distance) P-C4' energy: -115.201 flat angles C4'-P-C4' energy: -146.519 flat angles P-C4'-P energy: -88.147 tors. eta vs tors. theta energy: -199.355 Dist. restrs. and SS energy: 8.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2269.568120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.568120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.037799 (E_RNA) where: Base-Base interactions energy: -1642.960 where: short stacking energy: -657.254 Base-Backbone interact. energy: -1.019 local terms energy: -633.058904 where: bonds (distance) C4'-P energy: -114.179 bonds (distance) P-C4' energy: -118.022 flat angles C4'-P-C4' energy: -125.300 flat angles P-C4'-P energy: -88.738 tors. eta vs tors. theta energy: -186.820 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2215.796248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.796248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.869820 (E_RNA) where: Base-Base interactions energy: -1588.596 where: short stacking energy: -648.921 Base-Backbone interact. energy: -3.938 local terms energy: -627.336287 where: bonds (distance) C4'-P energy: -114.901 bonds (distance) P-C4' energy: -97.415 flat angles C4'-P-C4' energy: -129.926 flat angles P-C4'-P energy: -93.036 tors. eta vs tors. theta energy: -192.059 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -2180.942400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.942400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.724430 (E_RNA) where: Base-Base interactions energy: -1547.391 where: short stacking energy: -632.181 Base-Backbone interact. energy: -2.632 local terms energy: -635.701902 where: bonds (distance) C4'-P energy: -111.431 bonds (distance) P-C4' energy: -104.782 flat angles C4'-P-C4' energy: -136.044 flat angles P-C4'-P energy: -92.538 tors. eta vs tors. theta energy: -190.908 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: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -2096.918161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.918161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.341373 (E_RNA) where: Base-Base interactions energy: -1557.492 where: short stacking energy: -633.506 Base-Backbone interact. energy: -0.452 local terms energy: -546.397200 where: bonds (distance) C4'-P energy: -75.701 bonds (distance) P-C4' energy: -96.383 flat angles C4'-P-C4' energy: -114.445 flat angles P-C4'-P energy: -81.124 tors. eta vs tors. theta energy: -178.745 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -2053.296376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.296376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.210655 (E_RNA) where: Base-Base interactions energy: -1505.515 where: short stacking energy: -599.924 Base-Backbone interact. energy: -0.256 local terms energy: -552.439047 where: bonds (distance) C4'-P energy: -97.286 bonds (distance) P-C4' energy: -80.090 flat angles C4'-P-C4' energy: -132.190 flat angles P-C4'-P energy: -71.899 tors. eta vs tors. theta energy: -170.973 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: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2596.882978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.882978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.951043 (E_RNA) where: Base-Base interactions energy: -1867.878 where: short stacking energy: -753.467 Base-Backbone interact. energy: -1.426 local terms energy: -730.646871 where: bonds (distance) C4'-P energy: -138.854 bonds (distance) P-C4' energy: -129.978 flat angles C4'-P-C4' energy: -139.511 flat angles P-C4'-P energy: -101.955 tors. eta vs tors. theta energy: -220.348 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: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2531.656298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.656298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.235826 (E_RNA) where: Base-Base interactions energy: -1799.466 where: short stacking energy: -756.056 Base-Backbone interact. energy: -2.056 local terms energy: -733.713823 where: bonds (distance) C4'-P energy: -120.727 bonds (distance) P-C4' energy: -136.862 flat angles C4'-P-C4' energy: -145.015 flat angles P-C4'-P energy: -105.022 tors. eta vs tors. theta energy: -226.088 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: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2472.894165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.894165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.196049 (E_RNA) where: Base-Base interactions energy: -1799.047 where: short stacking energy: -734.575 Base-Backbone interact. energy: -0.154 local terms energy: -675.994597 where: bonds (distance) C4'-P energy: -123.522 bonds (distance) P-C4' energy: -99.458 flat angles C4'-P-C4' energy: -147.711 flat angles P-C4'-P energy: -100.480 tors. eta vs tors. theta energy: -204.823 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2424.114159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.114159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.793732 (E_RNA) where: Base-Base interactions energy: -1761.846 where: short stacking energy: -701.278 Base-Backbone interact. energy: -2.189 local terms energy: -663.758247 where: bonds (distance) C4'-P energy: -121.938 bonds (distance) P-C4' energy: -108.582 flat angles C4'-P-C4' energy: -134.983 flat angles P-C4'-P energy: -87.186 tors. eta vs tors. theta energy: -211.070 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2386.228090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.228090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.676176 (E_RNA) where: Base-Base interactions energy: -1704.404 where: short stacking energy: -695.047 Base-Backbone interact. energy: -1.378 local terms energy: -690.893260 where: bonds (distance) C4'-P energy: -123.236 bonds (distance) P-C4' energy: -112.128 flat angles C4'-P-C4' energy: -162.970 flat angles P-C4'-P energy: -97.172 tors. eta vs tors. theta energy: -195.388 Dist. restrs. and SS energy: 10.448 (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: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2253.378614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.378614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.544173 (E_RNA) where: Base-Base interactions energy: -1633.598 where: short stacking energy: -676.336 Base-Backbone interact. energy: -0.161 local terms energy: -622.785386 where: bonds (distance) C4'-P energy: -97.501 bonds (distance) P-C4' energy: -122.127 flat angles C4'-P-C4' energy: -128.964 flat angles P-C4'-P energy: -77.041 tors. eta vs tors. theta energy: -197.154 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: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2205.148218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.148218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.981808 (E_RNA) where: Base-Base interactions energy: -1616.275 where: short stacking energy: -638.059 Base-Backbone interact. energy: -2.399 local terms energy: -593.307302 where: bonds (distance) C4'-P energy: -106.188 bonds (distance) P-C4' energy: -98.088 flat angles C4'-P-C4' energy: -125.432 flat angles P-C4'-P energy: -82.217 tors. eta vs tors. theta energy: -181.383 Dist. restrs. and SS energy: 6.834 (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: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -2185.787029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.787029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.345709 (E_RNA) where: Base-Base interactions energy: -1566.838 where: short stacking energy: -642.185 Base-Backbone interact. energy: -1.637 local terms energy: -619.870248 where: bonds (distance) C4'-P energy: -110.591 bonds (distance) P-C4' energy: -106.448 flat angles C4'-P-C4' energy: -124.951 flat angles P-C4'-P energy: -85.408 tors. eta vs tors. theta energy: -192.472 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: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -2145.783107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.783107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.578626 (E_RNA) where: Base-Base interactions energy: -1543.047 where: short stacking energy: -615.915 Base-Backbone interact. energy: 0.722 local terms energy: -609.253784 where: bonds (distance) C4'-P energy: -101.220 bonds (distance) P-C4' energy: -105.902 flat angles C4'-P-C4' energy: -123.779 flat angles P-C4'-P energy: -88.285 tors. eta vs tors. theta energy: -190.067 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -2013.793645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.793645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.809631 (E_RNA) where: Base-Base interactions energy: -1492.426 where: short stacking energy: -572.132 Base-Backbone interact. energy: 0.452 local terms energy: -526.836511 where: bonds (distance) C4'-P energy: -94.475 bonds (distance) P-C4' energy: -83.582 flat angles C4'-P-C4' energy: -120.002 flat angles P-C4'-P energy: -58.191 tors. eta vs tors. theta energy: -170.585 Dist. restrs. and SS energy: 5.016 (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: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2576.775392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.775392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.030487 (E_RNA) where: Base-Base interactions energy: -1848.144 where: short stacking energy: -771.466 Base-Backbone interact. energy: -2.910 local terms energy: -729.976797 where: bonds (distance) C4'-P energy: -122.892 bonds (distance) P-C4' energy: -131.747 flat angles C4'-P-C4' energy: -160.479 flat angles P-C4'-P energy: -88.323 tors. eta vs tors. theta energy: -226.536 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2500.004278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.004278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.509596 (E_RNA) where: Base-Base interactions energy: -1801.619 where: short stacking energy: -721.577 Base-Backbone interact. energy: -2.035 local terms energy: -699.855761 where: bonds (distance) C4'-P energy: -122.245 bonds (distance) P-C4' energy: -129.891 flat angles C4'-P-C4' energy: -149.409 flat angles P-C4'-P energy: -93.533 tors. eta vs tors. theta energy: -204.778 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2470.944303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.944303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.181608 (E_RNA) where: Base-Base interactions energy: -1780.019 where: short stacking energy: -727.744 Base-Backbone interact. energy: -1.152 local terms energy: -693.010330 where: bonds (distance) C4'-P energy: -120.367 bonds (distance) P-C4' energy: -115.708 flat angles C4'-P-C4' energy: -149.111 flat angles P-C4'-P energy: -96.894 tors. eta vs tors. theta energy: -210.930 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2417.028282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.028282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.591237 (E_RNA) where: Base-Base interactions energy: -1720.924 where: short stacking energy: -705.787 Base-Backbone interact. energy: -2.666 local terms energy: -699.001396 where: bonds (distance) C4'-P energy: -128.173 bonds (distance) P-C4' energy: -126.031 flat angles C4'-P-C4' energy: -144.669 flat angles P-C4'-P energy: -88.916 tors. eta vs tors. theta energy: -211.212 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2383.541652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.541652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.917357 (E_RNA) where: Base-Base interactions energy: -1704.415 where: short stacking energy: -669.602 Base-Backbone interact. energy: -2.739 local terms energy: -685.763330 where: bonds (distance) C4'-P energy: -124.018 bonds (distance) P-C4' energy: -121.855 flat angles C4'-P-C4' energy: -145.212 flat angles P-C4'-P energy: -94.030 tors. eta vs tors. theta energy: -200.648 Dist. restrs. and SS energy: 9.376 (S_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: 353 Temperature: 1.150000 Total energy: -2308.449517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.449517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.975329 (E_RNA) where: Base-Base interactions energy: -1673.923 where: short stacking energy: -685.272 Base-Backbone interact. energy: -1.038 local terms energy: -637.013812 where: bonds (distance) C4'-P energy: -90.880 bonds (distance) P-C4' energy: -116.058 flat angles C4'-P-C4' energy: -141.961 flat angles P-C4'-P energy: -95.006 tors. eta vs tors. theta energy: -193.109 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2249.435480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.435480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.941185 (E_RNA) where: Base-Base interactions energy: -1613.485 where: short stacking energy: -657.721 Base-Backbone interact. energy: -1.850 local terms energy: -637.605474 where: bonds (distance) C4'-P energy: -109.099 bonds (distance) P-C4' energy: -106.473 flat angles C4'-P-C4' energy: -139.290 flat angles P-C4'-P energy: -96.321 tors. eta vs tors. theta energy: -186.422 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: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -2194.990800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.990800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.519577 (E_RNA) where: Base-Base interactions energy: -1585.536 where: short stacking energy: -636.789 Base-Backbone interact. energy: -0.834 local terms energy: -613.149229 where: bonds (distance) C4'-P energy: -104.011 bonds (distance) P-C4' energy: -102.730 flat angles C4'-P-C4' energy: -130.844 flat angles P-C4'-P energy: -77.554 tors. eta vs tors. theta energy: -198.010 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: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -2104.219948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.219948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.733648 (E_RNA) where: Base-Base interactions energy: -1500.082 where: short stacking energy: -627.695 Base-Backbone interact. energy: -1.629 local terms energy: -606.022201 where: bonds (distance) C4'-P energy: -95.754 bonds (distance) P-C4' energy: -113.338 flat angles C4'-P-C4' energy: -128.545 flat angles P-C4'-P energy: -91.540 tors. eta vs tors. theta energy: -176.845 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -2008.024365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.024365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.032575 (E_RNA) where: Base-Base interactions energy: -1496.458 where: short stacking energy: -608.662 Base-Backbone interact. energy: 0.907 local terms energy: -517.481076 where: bonds (distance) C4'-P energy: -81.201 bonds (distance) P-C4' energy: -82.362 flat angles C4'-P-C4' energy: -113.982 flat angles P-C4'-P energy: -74.519 tors. eta vs tors. theta energy: -165.418 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2584.141235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.141235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.733470 (E_RNA) where: Base-Base interactions energy: -1833.499 where: short stacking energy: -751.135 Base-Backbone interact. energy: -3.996 local terms energy: -749.237921 where: bonds (distance) C4'-P energy: -149.054 bonds (distance) P-C4' energy: -132.270 flat angles C4'-P-C4' energy: -151.041 flat angles P-C4'-P energy: -94.821 tors. eta vs tors. theta energy: -222.051 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2496.358379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.358379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.330676 (E_RNA) where: Base-Base interactions energy: -1794.567 where: short stacking energy: -736.809 Base-Backbone interact. energy: -1.642 local terms energy: -703.121708 where: bonds (distance) C4'-P energy: -128.900 bonds (distance) P-C4' energy: -129.760 flat angles C4'-P-C4' energy: -142.176 flat angles P-C4'-P energy: -94.897 tors. eta vs tors. theta energy: -207.389 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: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2513.745777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.745777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.730416 (E_RNA) where: Base-Base interactions energy: -1794.331 where: short stacking energy: -753.025 Base-Backbone interact. energy: 0.588 local terms energy: -721.987672 where: bonds (distance) C4'-P energy: -134.661 bonds (distance) P-C4' energy: -120.475 flat angles C4'-P-C4' energy: -145.495 flat angles P-C4'-P energy: -101.559 tors. eta vs tors. theta energy: -219.797 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2425.343991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.343991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.705691 (E_RNA) where: Base-Base interactions energy: -1711.449 where: short stacking energy: -686.918 Base-Backbone interact. energy: -0.388 local terms energy: -716.868329 where: bonds (distance) C4'-P energy: -133.221 bonds (distance) P-C4' energy: -118.490 flat angles C4'-P-C4' energy: -149.927 flat angles P-C4'-P energy: -99.217 tors. eta vs tors. theta energy: -216.013 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: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2368.619803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.619803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.544492 (E_RNA) where: Base-Base interactions energy: -1710.987 where: short stacking energy: -721.814 Base-Backbone interact. energy: -1.855 local terms energy: -664.701753 where: bonds (distance) C4'-P energy: -119.734 bonds (distance) P-C4' energy: -122.547 flat angles C4'-P-C4' energy: -136.281 flat angles P-C4'-P energy: -82.557 tors. eta vs tors. theta energy: -203.582 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2320.931979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.931979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.910513 (E_RNA) where: Base-Base interactions energy: -1705.043 where: short stacking energy: -692.781 Base-Backbone interact. energy: -0.097 local terms energy: -618.770947 where: bonds (distance) C4'-P energy: -103.386 bonds (distance) P-C4' energy: -98.048 flat angles C4'-P-C4' energy: -139.720 flat angles P-C4'-P energy: -87.003 tors. eta vs tors. theta energy: -190.613 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: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2193.009524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.009524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.518888 (E_RNA) where: Base-Base interactions energy: -1583.196 where: short stacking energy: -627.161 Base-Backbone interact. energy: -1.107 local terms energy: -612.215648 where: bonds (distance) C4'-P energy: -93.392 bonds (distance) P-C4' energy: -102.893 flat angles C4'-P-C4' energy: -139.750 flat angles P-C4'-P energy: -84.071 tors. eta vs tors. theta energy: -192.110 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -2152.874047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.874047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.597926 (E_RNA) where: Base-Base interactions energy: -1556.448 where: short stacking energy: -656.164 Base-Backbone interact. energy: -2.526 local terms energy: -598.623095 where: bonds (distance) C4'-P energy: -98.609 bonds (distance) P-C4' energy: -119.773 flat angles C4'-P-C4' energy: -121.902 flat angles P-C4'-P energy: -71.799 tors. eta vs tors. theta energy: -186.541 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -2123.707491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.707491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.762905 (E_RNA) where: Base-Base interactions energy: -1532.463 where: short stacking energy: -630.042 Base-Backbone interact. energy: 0.181 local terms energy: -600.481189 where: bonds (distance) C4'-P energy: -102.235 bonds (distance) P-C4' energy: -115.971 flat angles C4'-P-C4' energy: -122.392 flat angles P-C4'-P energy: -74.789 tors. eta vs tors. theta energy: -185.094 Dist. restrs. and SS energy: 9.055 (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: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -2019.711612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.711612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.995154 (E_RNA) where: Base-Base interactions energy: -1480.845 where: short stacking energy: -582.867 Base-Backbone interact. energy: 1.659 local terms energy: -548.809241 where: bonds (distance) C4'-P energy: -75.004 bonds (distance) P-C4' energy: -121.031 flat angles C4'-P-C4' energy: -126.787 flat angles P-C4'-P energy: -60.866 tors. eta vs tors. theta energy: -165.121 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2568.707649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.707649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.083823 (E_RNA) where: Base-Base interactions energy: -1850.201 where: short stacking energy: -744.469 Base-Backbone interact. energy: -0.501 local terms energy: -721.381943 where: bonds (distance) C4'-P energy: -123.495 bonds (distance) P-C4' energy: -140.930 flat angles C4'-P-C4' energy: -142.773 flat angles P-C4'-P energy: -101.709 tors. eta vs tors. theta energy: -212.476 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: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2508.042676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.042676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.210546 (E_RNA) where: Base-Base interactions energy: -1800.548 where: short stacking energy: -736.535 Base-Backbone interact. energy: -0.183 local terms energy: -711.479176 where: bonds (distance) C4'-P energy: -122.238 bonds (distance) P-C4' energy: -127.811 flat angles C4'-P-C4' energy: -144.588 flat angles P-C4'-P energy: -108.830 tors. eta vs tors. theta energy: -208.012 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2481.897589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.897589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.059262 (E_RNA) where: Base-Base interactions energy: -1781.510 where: short stacking energy: -732.197 Base-Backbone interact. energy: 4.778 local terms energy: -707.326947 where: bonds (distance) C4'-P energy: -118.674 bonds (distance) P-C4' energy: -126.518 flat angles C4'-P-C4' energy: -140.486 flat angles P-C4'-P energy: -110.144 tors. eta vs tors. theta energy: -211.505 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2422.694224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.694224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.493338 (E_RNA) where: Base-Base interactions energy: -1732.987 where: short stacking energy: -697.797 Base-Backbone interact. energy: -1.887 local terms energy: -696.620063 where: bonds (distance) C4'-P energy: -117.621 bonds (distance) P-C4' energy: -120.445 flat angles C4'-P-C4' energy: -146.922 flat angles P-C4'-P energy: -100.557 tors. eta vs tors. theta energy: -211.076 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2383.277325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.277325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.945086 (E_RNA) where: Base-Base interactions energy: -1703.599 where: short stacking energy: -688.458 Base-Backbone interact. energy: -1.854 local terms energy: -682.491703 where: bonds (distance) C4'-P energy: -122.719 bonds (distance) P-C4' energy: -120.732 flat angles C4'-P-C4' energy: -132.058 flat angles P-C4'-P energy: -96.327 tors. eta vs tors. theta energy: -210.656 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2285.987456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.987456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.848174 (E_RNA) where: Base-Base interactions energy: -1647.508 where: short stacking energy: -667.180 Base-Backbone interact. energy: 5.255 local terms energy: -651.595175 where: bonds (distance) C4'-P energy: -121.342 bonds (distance) P-C4' energy: -113.884 flat angles C4'-P-C4' energy: -130.275 flat angles P-C4'-P energy: -90.893 tors. eta vs tors. theta energy: -195.201 Dist. restrs. and SS energy: 7.861 (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: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2237.469026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.469026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.035053 (E_RNA) where: Base-Base interactions energy: -1629.272 where: short stacking energy: -657.079 Base-Backbone interact. energy: -1.912 local terms energy: -609.851318 where: bonds (distance) C4'-P energy: -96.168 bonds (distance) P-C4' energy: -120.246 flat angles C4'-P-C4' energy: -126.669 flat angles P-C4'-P energy: -76.914 tors. eta vs tors. theta energy: -189.854 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: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -2149.466761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.466761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.507232 (E_RNA) where: Base-Base interactions energy: -1530.107 where: short stacking energy: -657.584 Base-Backbone interact. energy: 0.530 local terms energy: -624.930870 where: bonds (distance) C4'-P energy: -90.368 bonds (distance) P-C4' energy: -113.445 flat angles C4'-P-C4' energy: -134.776 flat angles P-C4'-P energy: -89.406 tors. eta vs tors. theta energy: -196.937 Dist. restrs. and SS energy: 5.040 (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: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -2099.069318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.069318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.234480 (E_RNA) where: Base-Base interactions energy: -1519.203 where: short stacking energy: -597.189 Base-Backbone interact. energy: -1.452 local terms energy: -581.579321 where: bonds (distance) C4'-P energy: -94.689 bonds (distance) P-C4' energy: -99.761 flat angles C4'-P-C4' energy: -124.374 flat angles P-C4'-P energy: -81.129 tors. eta vs tors. theta energy: -181.627 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -2029.707357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.707357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.091749 (E_RNA) where: Base-Base interactions energy: -1479.248 where: short stacking energy: -611.488 Base-Backbone interact. energy: -1.977 local terms energy: -554.866417 where: bonds (distance) C4'-P energy: -91.656 bonds (distance) P-C4' energy: -100.770 flat angles C4'-P-C4' energy: -119.404 flat angles P-C4'-P energy: -63.525 tors. eta vs tors. theta energy: -179.512 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2557.285070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.285070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.581129 (E_RNA) where: Base-Base interactions energy: -1834.437 where: short stacking energy: -747.251 Base-Backbone interact. energy: -1.477 local terms energy: -725.667213 where: bonds (distance) C4'-P energy: -117.792 bonds (distance) P-C4' energy: -117.951 flat angles C4'-P-C4' energy: -156.469 flat angles P-C4'-P energy: -112.639 tors. eta vs tors. theta energy: -220.816 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2508.527113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.527113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.852401 (E_RNA) where: Base-Base interactions energy: -1809.280 where: short stacking energy: -742.863 Base-Backbone interact. energy: -1.559 local terms energy: -702.013753 where: bonds (distance) C4'-P energy: -135.753 bonds (distance) P-C4' energy: -128.071 flat angles C4'-P-C4' energy: -141.156 flat angles P-C4'-P energy: -94.756 tors. eta vs tors. theta energy: -202.279 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: 356 Temperature: 1.000000 Total energy: -2505.458871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.458871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.199282 (E_RNA) where: Base-Base interactions energy: -1812.115 where: short stacking energy: -734.271 Base-Backbone interact. energy: -6.172 local terms energy: -688.912990 where: bonds (distance) C4'-P energy: -105.448 bonds (distance) P-C4' energy: -120.820 flat angles C4'-P-C4' energy: -146.978 flat angles P-C4'-P energy: -103.645 tors. eta vs tors. theta energy: -212.022 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2412.000458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.000458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.733377 (E_RNA) where: Base-Base interactions energy: -1752.421 where: short stacking energy: -710.157 Base-Backbone interact. energy: -2.326 local terms energy: -665.986054 where: bonds (distance) C4'-P energy: -113.416 bonds (distance) P-C4' energy: -101.063 flat angles C4'-P-C4' energy: -144.587 flat angles P-C4'-P energy: -95.492 tors. eta vs tors. theta energy: -211.427 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: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2375.521924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.521924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.693107 (E_RNA) where: Base-Base interactions energy: -1680.128 where: short stacking energy: -686.290 Base-Backbone interact. energy: -4.238 local terms energy: -695.327315 where: bonds (distance) C4'-P energy: -113.511 bonds (distance) P-C4' energy: -125.095 flat angles C4'-P-C4' energy: -149.221 flat angles P-C4'-P energy: -99.253 tors. eta vs tors. theta energy: -208.247 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: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2264.404266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.404266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.565487 (E_RNA) where: Base-Base interactions energy: -1604.492 where: short stacking energy: -657.556 Base-Backbone interact. energy: -4.327 local terms energy: -659.746114 where: bonds (distance) C4'-P energy: -116.739 bonds (distance) P-C4' energy: -118.923 flat angles C4'-P-C4' energy: -138.872 flat angles P-C4'-P energy: -101.851 tors. eta vs tors. theta energy: -183.360 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: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2217.679454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.679454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.237967 (E_RNA) where: Base-Base interactions energy: -1610.222 where: short stacking energy: -659.946 Base-Backbone interact. energy: -3.594 local terms energy: -607.422547 where: bonds (distance) C4'-P energy: -98.921 bonds (distance) P-C4' energy: -114.306 flat angles C4'-P-C4' energy: -134.096 flat angles P-C4'-P energy: -72.374 tors. eta vs tors. theta energy: -187.726 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -2172.851005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.851005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.493017 (E_RNA) where: Base-Base interactions energy: -1560.461 where: short stacking energy: -632.459 Base-Backbone interact. energy: -2.955 local terms energy: -613.077027 where: bonds (distance) C4'-P energy: -106.307 bonds (distance) P-C4' energy: -105.115 flat angles C4'-P-C4' energy: -127.361 flat angles P-C4'-P energy: -90.250 tors. eta vs tors. theta energy: -184.044 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -2145.945811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.945811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.412043 (E_RNA) where: Base-Base interactions energy: -1570.175 where: short stacking energy: -639.724 Base-Backbone interact. energy: 1.295 local terms energy: -586.531938 where: bonds (distance) C4'-P energy: -93.674 bonds (distance) P-C4' energy: -97.739 flat angles C4'-P-C4' energy: -131.433 flat angles P-C4'-P energy: -76.919 tors. eta vs tors. theta energy: -186.767 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -2067.868263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.868263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.083708 (E_RNA) where: Base-Base interactions energy: -1498.167 where: short stacking energy: -612.304 Base-Backbone interact. energy: -4.545 local terms energy: -568.371316 where: bonds (distance) C4'-P energy: -98.548 bonds (distance) P-C4' energy: -105.650 flat angles C4'-P-C4' energy: -129.248 flat angles P-C4'-P energy: -64.402 tors. eta vs tors. theta energy: -170.523 Dist. restrs. and SS energy: 3.215 (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: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2574.634636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.634636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.791982 (E_RNA) where: Base-Base interactions energy: -1851.036 where: short stacking energy: -761.133 Base-Backbone interact. energy: -0.469 local terms energy: -726.286919 where: bonds (distance) C4'-P energy: -117.050 bonds (distance) P-C4' energy: -129.996 flat angles C4'-P-C4' energy: -154.062 flat angles P-C4'-P energy: -103.233 tors. eta vs tors. theta energy: -221.946 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: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2540.660231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.660231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.552685 (E_RNA) where: Base-Base interactions energy: -1818.539 where: short stacking energy: -748.973 Base-Backbone interact. energy: -0.650 local terms energy: -723.363697 where: bonds (distance) C4'-P energy: -130.170 bonds (distance) P-C4' energy: -131.273 flat angles C4'-P-C4' energy: -144.207 flat angles P-C4'-P energy: -103.943 tors. eta vs tors. theta energy: -213.770 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2460.209830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.209830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.416340 (E_RNA) where: Base-Base interactions energy: -1778.757 where: short stacking energy: -710.552 Base-Backbone interact. energy: -1.167 local terms energy: -683.492735 where: bonds (distance) C4'-P energy: -129.987 bonds (distance) P-C4' energy: -119.783 flat angles C4'-P-C4' energy: -143.928 flat angles P-C4'-P energy: -93.847 tors. eta vs tors. theta energy: -195.948 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2408.143325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.143325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.106947 (E_RNA) where: Base-Base interactions energy: -1699.260 where: short stacking energy: -678.633 Base-Backbone interact. energy: -3.455 local terms energy: -713.391783 where: bonds (distance) C4'-P energy: -118.678 bonds (distance) P-C4' energy: -134.653 flat angles C4'-P-C4' energy: -142.103 flat angles P-C4'-P energy: -110.578 tors. eta vs tors. theta energy: -207.379 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: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2387.698076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.698076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.226718 (E_RNA) where: Base-Base interactions energy: -1728.006 where: short stacking energy: -703.664 Base-Backbone interact. energy: 0.277 local terms energy: -664.497699 where: bonds (distance) C4'-P energy: -98.796 bonds (distance) P-C4' energy: -128.128 flat angles C4'-P-C4' energy: -140.342 flat angles P-C4'-P energy: -103.283 tors. eta vs tors. theta energy: -193.950 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: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2282.424315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.424315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.454337 (E_RNA) where: Base-Base interactions energy: -1623.284 where: short stacking energy: -632.818 Base-Backbone interact. energy: -2.968 local terms energy: -662.201724 where: bonds (distance) C4'-P energy: -128.533 bonds (distance) P-C4' energy: -116.290 flat angles C4'-P-C4' energy: -138.555 flat angles P-C4'-P energy: -89.261 tors. eta vs tors. theta energy: -189.563 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2213.154495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.154495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.731271 (E_RNA) where: Base-Base interactions energy: -1597.746 where: short stacking energy: -640.396 Base-Backbone interact. energy: 11.905 local terms energy: -631.889889 where: bonds (distance) C4'-P energy: -104.056 bonds (distance) P-C4' energy: -99.651 flat angles C4'-P-C4' energy: -152.983 flat angles P-C4'-P energy: -91.058 tors. eta vs tors. theta energy: -184.141 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -2191.154415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.154415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.560668 (E_RNA) where: Base-Base interactions energy: -1596.648 where: short stacking energy: -657.987 Base-Backbone interact. energy: -5.688 local terms energy: -596.225065 where: bonds (distance) C4'-P energy: -109.089 bonds (distance) P-C4' energy: -96.653 flat angles C4'-P-C4' energy: -121.855 flat angles P-C4'-P energy: -77.532 tors. eta vs tors. theta energy: -191.097 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -2078.947902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.947902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.906236 (E_RNA) where: Base-Base interactions energy: -1489.485 where: short stacking energy: -594.767 Base-Backbone interact. energy: -4.939 local terms energy: -590.482837 where: bonds (distance) C4'-P energy: -94.043 bonds (distance) P-C4' energy: -118.872 flat angles C4'-P-C4' energy: -118.316 flat angles P-C4'-P energy: -89.083 tors. eta vs tors. theta energy: -170.168 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -2023.957513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.957513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.024660 (E_RNA) where: Base-Base interactions energy: -1474.800 where: short stacking energy: -616.471 Base-Backbone interact. energy: -1.553 local terms energy: -554.672114 where: bonds (distance) C4'-P energy: -72.290 bonds (distance) P-C4' energy: -104.108 flat angles C4'-P-C4' energy: -118.955 flat angles P-C4'-P energy: -82.392 tors. eta vs tors. theta energy: -176.927 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2551.318928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.318928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.058893 (E_RNA) where: Base-Base interactions energy: -1824.927 where: short stacking energy: -757.526 Base-Backbone interact. energy: -1.655 local terms energy: -729.477054 where: bonds (distance) C4'-P energy: -134.968 bonds (distance) P-C4' energy: -125.045 flat angles C4'-P-C4' energy: -148.735 flat angles P-C4'-P energy: -95.803 tors. eta vs tors. theta energy: -224.926 Dist. restrs. and SS energy: 4.740 (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: 358 Temperature: 0.950000 Total energy: -2515.505702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.505702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.431469 (E_RNA) where: Base-Base interactions energy: -1806.390 where: short stacking energy: -743.704 Base-Backbone interact. energy: -2.818 local terms energy: -708.223597 where: bonds (distance) C4'-P energy: -125.246 bonds (distance) P-C4' energy: -113.307 flat angles C4'-P-C4' energy: -151.056 flat angles P-C4'-P energy: -103.142 tors. eta vs tors. theta energy: -215.471 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2461.769737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.769737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.266730 (E_RNA) where: Base-Base interactions energy: -1767.865 where: short stacking energy: -722.338 Base-Backbone interact. energy: 3.919 local terms energy: -702.320391 where: bonds (distance) C4'-P energy: -125.635 bonds (distance) P-C4' energy: -111.553 flat angles C4'-P-C4' energy: -150.889 flat angles P-C4'-P energy: -108.184 tors. eta vs tors. theta energy: -206.060 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2417.037342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.037342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.913147 (E_RNA) where: Base-Base interactions energy: -1727.353 where: short stacking energy: -706.798 Base-Backbone interact. energy: -0.466 local terms energy: -697.094032 where: bonds (distance) C4'-P energy: -124.357 bonds (distance) P-C4' energy: -119.772 flat angles C4'-P-C4' energy: -149.594 flat angles P-C4'-P energy: -97.811 tors. eta vs tors. theta energy: -205.560 Dist. restrs. and SS energy: 7.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2379.445417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.445417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.233727 (E_RNA) where: Base-Base interactions energy: -1707.017 where: short stacking energy: -692.400 Base-Backbone interact. energy: -2.016 local terms energy: -673.199980 where: bonds (distance) C4'-P energy: -111.963 bonds (distance) P-C4' energy: -121.628 flat angles C4'-P-C4' energy: -146.609 flat angles P-C4'-P energy: -82.107 tors. eta vs tors. theta energy: -210.894 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: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2289.417584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.417584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.352129 (E_RNA) where: Base-Base interactions energy: -1644.258 where: short stacking energy: -660.596 Base-Backbone interact. energy: -0.831 local terms energy: -650.263271 where: bonds (distance) C4'-P energy: -117.976 bonds (distance) P-C4' energy: -120.983 flat angles C4'-P-C4' energy: -124.608 flat angles P-C4'-P energy: -97.368 tors. eta vs tors. theta energy: -189.327 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2268.884120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.884120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.940067 (E_RNA) where: Base-Base interactions energy: -1634.098 where: short stacking energy: -666.711 Base-Backbone interact. energy: -0.969 local terms energy: -637.873115 where: bonds (distance) C4'-P energy: -129.972 bonds (distance) P-C4' energy: -88.490 flat angles C4'-P-C4' energy: -142.371 flat angles P-C4'-P energy: -75.869 tors. eta vs tors. theta energy: -201.171 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -2169.516391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.516391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.262732 (E_RNA) where: Base-Base interactions energy: -1566.901 where: short stacking energy: -635.259 Base-Backbone interact. energy: -4.379 local terms energy: -602.982714 where: bonds (distance) C4'-P energy: -117.986 bonds (distance) P-C4' energy: -97.816 flat angles C4'-P-C4' energy: -127.773 flat angles P-C4'-P energy: -70.377 tors. eta vs tors. theta energy: -189.031 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -2118.290867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.290867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.735073 (E_RNA) where: Base-Base interactions energy: -1538.142 where: short stacking energy: -633.661 Base-Backbone interact. energy: -3.122 local terms energy: -580.470091 where: bonds (distance) C4'-P energy: -100.028 bonds (distance) P-C4' energy: -86.381 flat angles C4'-P-C4' energy: -132.618 flat angles P-C4'-P energy: -74.681 tors. eta vs tors. theta energy: -186.762 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: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -2112.583326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.583326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.243723 (E_RNA) where: Base-Base interactions energy: -1519.819 where: short stacking energy: -630.545 Base-Backbone interact. energy: 0.097 local terms energy: -597.521670 where: bonds (distance) C4'-P energy: -104.581 bonds (distance) P-C4' energy: -104.022 flat angles C4'-P-C4' energy: -115.649 flat angles P-C4'-P energy: -81.657 tors. eta vs tors. theta energy: -191.614 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2581.101797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.101797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.493452 (E_RNA) where: Base-Base interactions energy: -1853.750 where: short stacking energy: -766.147 Base-Backbone interact. energy: 0.345 local terms energy: -731.088800 where: bonds (distance) C4'-P energy: -131.752 bonds (distance) P-C4' energy: -123.185 flat angles C4'-P-C4' energy: -151.311 flat angles P-C4'-P energy: -104.756 tors. eta vs tors. theta energy: -220.084 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2540.435611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.435611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.793800 (E_RNA) where: Base-Base interactions energy: -1827.276 where: short stacking energy: -746.007 Base-Backbone interact. energy: 4.376 local terms energy: -719.893448 where: bonds (distance) C4'-P energy: -132.042 bonds (distance) P-C4' energy: -118.238 flat angles C4'-P-C4' energy: -142.301 flat angles P-C4'-P energy: -100.612 tors. eta vs tors. theta energy: -226.701 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: 359 Temperature: 1.000000 Total energy: -2468.317731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.317731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.507319 (E_RNA) where: Base-Base interactions energy: -1779.904 where: short stacking energy: -726.366 Base-Backbone interact. energy: 0.568 local terms energy: -691.171196 where: bonds (distance) C4'-P energy: -127.111 bonds (distance) P-C4' energy: -118.997 flat angles C4'-P-C4' energy: -151.419 flat angles P-C4'-P energy: -86.463 tors. eta vs tors. theta energy: -207.181 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2401.088302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.088302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.021217 (E_RNA) where: Base-Base interactions energy: -1739.662 where: short stacking energy: -709.374 Base-Backbone interact. energy: -1.070 local terms energy: -663.289080 where: bonds (distance) C4'-P energy: -109.027 bonds (distance) P-C4' energy: -119.595 flat angles C4'-P-C4' energy: -139.569 flat angles P-C4'-P energy: -91.128 tors. eta vs tors. theta energy: -203.971 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: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2427.519542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.519542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.742770 (E_RNA) where: Base-Base interactions energy: -1767.385 where: short stacking energy: -728.695 Base-Backbone interact. energy: -3.632 local terms energy: -663.725686 where: bonds (distance) C4'-P energy: -99.129 bonds (distance) P-C4' energy: -114.961 flat angles C4'-P-C4' energy: -151.311 flat angles P-C4'-P energy: -92.369 tors. eta vs tors. theta energy: -205.956 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2290.984472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.984472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.169447 (E_RNA) where: Base-Base interactions energy: -1662.494 where: short stacking energy: -685.967 Base-Backbone interact. energy: -2.913 local terms energy: -633.762516 where: bonds (distance) C4'-P energy: -87.909 bonds (distance) P-C4' energy: -113.491 flat angles C4'-P-C4' energy: -144.410 flat angles P-C4'-P energy: -95.143 tors. eta vs tors. theta energy: -192.810 Dist. restrs. and SS energy: 8.185 (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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2260.902630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.902630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.800543 (E_RNA) where: Base-Base interactions energy: -1642.278 where: short stacking energy: -661.626 Base-Backbone interact. energy: 1.086 local terms energy: -622.608363 where: bonds (distance) C4'-P energy: -91.869 bonds (distance) P-C4' energy: -94.517 flat angles C4'-P-C4' energy: -148.705 flat angles P-C4'-P energy: -90.730 tors. eta vs tors. theta energy: -196.787 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -2184.337961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.337961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.522821 (E_RNA) where: Base-Base interactions energy: -1570.573 where: short stacking energy: -641.464 Base-Backbone interact. energy: -1.140 local terms energy: -616.809733 where: bonds (distance) C4'-P energy: -112.398 bonds (distance) P-C4' energy: -110.598 flat angles C4'-P-C4' energy: -125.698 flat angles P-C4'-P energy: -82.054 tors. eta vs tors. theta energy: -186.060 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: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -2047.452164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.452164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.992244 (E_RNA) where: Base-Base interactions energy: -1459.348 where: short stacking energy: -573.976 Base-Backbone interact. energy: -4.723 local terms energy: -590.920570 where: bonds (distance) C4'-P energy: -106.021 bonds (distance) P-C4' energy: -111.460 flat angles C4'-P-C4' energy: -128.815 flat angles P-C4'-P energy: -74.285 tors. eta vs tors. theta energy: -170.339 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -2080.109672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.109672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.411653 (E_RNA) where: Base-Base interactions energy: -1481.572 where: short stacking energy: -624.961 Base-Backbone interact. energy: 0.778 local terms energy: -602.618217 where: bonds (distance) C4'-P energy: -117.282 bonds (distance) P-C4' energy: -110.531 flat angles C4'-P-C4' energy: -117.520 flat angles P-C4'-P energy: -72.717 tors. eta vs tors. theta energy: -184.569 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2565.738214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.738214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.513502 (E_RNA) where: Base-Base interactions energy: -1845.036 where: short stacking energy: -759.471 Base-Backbone interact. energy: -1.522 local terms energy: -722.955063 where: bonds (distance) C4'-P energy: -117.350 bonds (distance) P-C4' energy: -131.704 flat angles C4'-P-C4' energy: -151.040 flat angles P-C4'-P energy: -102.938 tors. eta vs tors. theta energy: -219.924 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: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2556.780726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.780726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.934967 (E_RNA) where: Base-Base interactions energy: -1854.367 where: short stacking energy: -764.872 Base-Backbone interact. energy: 1.750 local terms energy: -707.317578 where: bonds (distance) C4'-P energy: -118.268 bonds (distance) P-C4' energy: -127.220 flat angles C4'-P-C4' energy: -141.104 flat angles P-C4'-P energy: -108.550 tors. eta vs tors. theta energy: -212.176 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: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2445.559175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.559175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.311130 (E_RNA) where: Base-Base interactions energy: -1750.019 where: short stacking energy: -738.013 Base-Backbone interact. energy: -1.401 local terms energy: -696.890851 where: bonds (distance) C4'-P energy: -125.787 bonds (distance) P-C4' energy: -113.854 flat angles C4'-P-C4' energy: -143.276 flat angles P-C4'-P energy: -96.869 tors. eta vs tors. theta energy: -217.105 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: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2438.923007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.923007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.177206 (E_RNA) where: Base-Base interactions energy: -1752.826 where: short stacking energy: -732.224 Base-Backbone interact. energy: -1.170 local terms energy: -688.180749 where: bonds (distance) C4'-P energy: -111.215 bonds (distance) P-C4' energy: -120.153 flat angles C4'-P-C4' energy: -149.416 flat angles P-C4'-P energy: -99.189 tors. eta vs tors. theta energy: -208.207 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: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2393.407196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.407196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.871491 (E_RNA) where: Base-Base interactions energy: -1733.090 where: short stacking energy: -713.862 Base-Backbone interact. energy: -1.879 local terms energy: -667.902564 where: bonds (distance) C4'-P energy: -127.040 bonds (distance) P-C4' energy: -105.179 flat angles C4'-P-C4' energy: -141.538 flat angles P-C4'-P energy: -89.943 tors. eta vs tors. theta energy: -204.203 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: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2265.553673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.553673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.998142 (E_RNA) where: Base-Base interactions energy: -1627.895 where: short stacking energy: -660.208 Base-Backbone interact. energy: -0.180 local terms energy: -645.922805 where: bonds (distance) C4'-P energy: -106.193 bonds (distance) P-C4' energy: -105.279 flat angles C4'-P-C4' energy: -149.351 flat angles P-C4'-P energy: -93.535 tors. eta vs tors. theta energy: -191.565 Dist. restrs. and SS energy: 8.444 (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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2261.260877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.260877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.269001 (E_RNA) where: Base-Base interactions energy: -1619.445 where: short stacking energy: -665.011 Base-Backbone interact. energy: -1.889 local terms energy: -644.935340 where: bonds (distance) C4'-P energy: -119.072 bonds (distance) P-C4' energy: -101.661 flat angles C4'-P-C4' energy: -142.238 flat angles P-C4'-P energy: -81.242 tors. eta vs tors. theta energy: -200.723 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: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -2139.190683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.190683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.244654 (E_RNA) where: Base-Base interactions energy: -1549.561 where: short stacking energy: -632.500 Base-Backbone interact. energy: 5.317 local terms energy: -599.000502 where: bonds (distance) C4'-P energy: -83.207 bonds (distance) P-C4' energy: -122.012 flat angles C4'-P-C4' energy: -134.347 flat angles P-C4'-P energy: -80.612 tors. eta vs tors. theta energy: -178.823 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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -2146.811151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.811151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.493469 (E_RNA) where: Base-Base interactions energy: -1568.445 where: short stacking energy: -649.993 Base-Backbone interact. energy: -3.675 local terms energy: -577.373210 where: bonds (distance) C4'-P energy: -84.336 bonds (distance) P-C4' energy: -102.233 flat angles C4'-P-C4' energy: -116.182 flat angles P-C4'-P energy: -87.400 tors. eta vs tors. theta energy: -187.222 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -2005.289495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.289495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.140800 (E_RNA) where: Base-Base interactions energy: -1447.289 where: short stacking energy: -568.116 Base-Backbone interact. energy: -1.014 local terms energy: -562.838428 where: bonds (distance) C4'-P energy: -95.203 bonds (distance) P-C4' energy: -109.472 flat angles C4'-P-C4' energy: -120.484 flat angles P-C4'-P energy: -69.767 tors. eta vs tors. theta energy: -167.912 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2599.467857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.467857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.996024 (E_RNA) where: Base-Base interactions energy: -1851.862 where: short stacking energy: -769.486 Base-Backbone interact. energy: -3.399 local terms energy: -748.735190 where: bonds (distance) C4'-P energy: -129.324 bonds (distance) P-C4' energy: -125.061 flat angles C4'-P-C4' energy: -159.068 flat angles P-C4'-P energy: -113.312 tors. eta vs tors. theta energy: -221.971 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2531.623801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.623801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.949509 (E_RNA) where: Base-Base interactions energy: -1822.945 where: short stacking energy: -760.523 Base-Backbone interact. energy: 3.923 local terms energy: -715.927331 where: bonds (distance) C4'-P energy: -125.365 bonds (distance) P-C4' energy: -123.659 flat angles C4'-P-C4' energy: -149.962 flat angles P-C4'-P energy: -105.922 tors. eta vs tors. theta energy: -211.020 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: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2460.352704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.352704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.040123 (E_RNA) where: Base-Base interactions energy: -1759.015 where: short stacking energy: -744.868 Base-Backbone interact. energy: -2.528 local terms energy: -702.497143 where: bonds (distance) C4'-P energy: -115.294 bonds (distance) P-C4' energy: -130.538 flat angles C4'-P-C4' energy: -142.442 flat angles P-C4'-P energy: -101.974 tors. eta vs tors. theta energy: -212.249 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: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2434.626509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.626509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.764542 (E_RNA) where: Base-Base interactions energy: -1747.999 where: short stacking energy: -712.045 Base-Backbone interact. energy: -2.030 local terms energy: -686.735955 where: bonds (distance) C4'-P energy: -110.734 bonds (distance) P-C4' energy: -124.130 flat angles C4'-P-C4' energy: -148.892 flat angles P-C4'-P energy: -103.657 tors. eta vs tors. theta energy: -199.323 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2379.328290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.328290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.068825 (E_RNA) where: Base-Base interactions energy: -1731.151 where: short stacking energy: -703.223 Base-Backbone interact. energy: -1.091 local terms energy: -656.826915 where: bonds (distance) C4'-P energy: -93.805 bonds (distance) P-C4' energy: -130.102 flat angles C4'-P-C4' energy: -143.532 flat angles P-C4'-P energy: -81.479 tors. eta vs tors. theta energy: -207.909 Dist. restrs. and SS energy: 9.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2310.353803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.353803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.153136 (E_RNA) where: Base-Base interactions energy: -1690.049 where: short stacking energy: -690.400 Base-Backbone interact. energy: 4.776 local terms energy: -629.880195 where: bonds (distance) C4'-P energy: -102.765 bonds (distance) P-C4' energy: -113.275 flat angles C4'-P-C4' energy: -131.987 flat angles P-C4'-P energy: -87.837 tors. eta vs tors. theta energy: -194.016 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2221.503402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.503402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.256055 (E_RNA) where: Base-Base interactions energy: -1627.578 where: short stacking energy: -656.589 Base-Backbone interact. energy: -1.969 local terms energy: -600.709078 where: bonds (distance) C4'-P energy: -96.021 bonds (distance) P-C4' energy: -101.299 flat angles C4'-P-C4' energy: -118.774 flat angles P-C4'-P energy: -93.064 tors. eta vs tors. theta energy: -191.551 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: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -2187.910308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.910308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.785608 (E_RNA) where: Base-Base interactions energy: -1590.854 where: short stacking energy: -642.829 Base-Backbone interact. energy: 2.138 local terms energy: -604.069232 where: bonds (distance) C4'-P energy: -100.081 bonds (distance) P-C4' energy: -97.817 flat angles C4'-P-C4' energy: -136.020 flat angles P-C4'-P energy: -91.493 tors. eta vs tors. theta energy: -178.659 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -2144.677906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.677906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.271145 (E_RNA) where: Base-Base interactions energy: -1546.970 where: short stacking energy: -625.955 Base-Backbone interact. energy: 0.999 local terms energy: -603.300348 where: bonds (distance) C4'-P energy: -101.200 bonds (distance) P-C4' energy: -120.134 flat angles C4'-P-C4' energy: -132.697 flat angles P-C4'-P energy: -69.835 tors. eta vs tors. theta energy: -179.435 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: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -2039.327055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.327055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.610481 (E_RNA) where: Base-Base interactions energy: -1491.758 where: short stacking energy: -584.120 Base-Backbone interact. energy: -2.260 local terms energy: -548.592624 where: bonds (distance) C4'-P energy: -97.313 bonds (distance) P-C4' energy: -92.436 flat angles C4'-P-C4' energy: -128.598 flat angles P-C4'-P energy: -75.556 tors. eta vs tors. theta energy: -154.689 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: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2574.083035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.083035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.141797 (E_RNA) where: Base-Base interactions energy: -1853.552 where: short stacking energy: -755.548 Base-Backbone interact. energy: 1.239 local terms energy: -726.828586 where: bonds (distance) C4'-P energy: -133.679 bonds (distance) P-C4' energy: -122.876 flat angles C4'-P-C4' energy: -151.599 flat angles P-C4'-P energy: -104.913 tors. eta vs tors. theta energy: -213.762 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2520.974638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.974638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.933623 (E_RNA) where: Base-Base interactions energy: -1796.691 where: short stacking energy: -733.825 Base-Backbone interact. energy: -2.444 local terms energy: -723.798913 where: bonds (distance) C4'-P energy: -129.468 bonds (distance) P-C4' energy: -129.891 flat angles C4'-P-C4' energy: -143.206 flat angles P-C4'-P energy: -107.954 tors. eta vs tors. theta energy: -213.280 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2496.669165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.669165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.933444 (E_RNA) where: Base-Base interactions energy: -1776.583 where: short stacking energy: -725.562 Base-Backbone interact. energy: -0.544 local terms energy: -722.806024 where: bonds (distance) C4'-P energy: -123.820 bonds (distance) P-C4' energy: -138.275 flat angles C4'-P-C4' energy: -154.685 flat angles P-C4'-P energy: -94.173 tors. eta vs tors. theta energy: -211.853 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2417.864384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.864384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.076319 (E_RNA) where: Base-Base interactions energy: -1745.600 where: short stacking energy: -708.206 Base-Backbone interact. energy: -3.004 local terms energy: -672.472193 where: bonds (distance) C4'-P energy: -128.212 bonds (distance) P-C4' energy: -103.962 flat angles C4'-P-C4' energy: -142.683 flat angles P-C4'-P energy: -96.558 tors. eta vs tors. theta energy: -201.057 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2389.730733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.730733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.794532 (E_RNA) where: Base-Base interactions energy: -1702.441 where: short stacking energy: -696.158 Base-Backbone interact. energy: 0.358 local terms energy: -693.710587 where: bonds (distance) C4'-P energy: -111.927 bonds (distance) P-C4' energy: -126.034 flat angles C4'-P-C4' energy: -140.444 flat angles P-C4'-P energy: -101.972 tors. eta vs tors. theta energy: -213.333 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2336.931806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.931806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.147569 (E_RNA) where: Base-Base interactions energy: -1680.122 where: short stacking energy: -701.777 Base-Backbone interact. energy: 1.672 local terms energy: -662.697456 where: bonds (distance) C4'-P energy: -107.816 bonds (distance) P-C4' energy: -105.152 flat angles C4'-P-C4' energy: -140.829 flat angles P-C4'-P energy: -95.050 tors. eta vs tors. theta energy: -213.850 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: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2242.293694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.293694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.732449 (E_RNA) where: Base-Base interactions energy: -1644.695 where: short stacking energy: -668.576 Base-Backbone interact. energy: -1.233 local terms energy: -600.804726 where: bonds (distance) C4'-P energy: -93.677 bonds (distance) P-C4' energy: -91.109 flat angles C4'-P-C4' energy: -146.739 flat angles P-C4'-P energy: -82.902 tors. eta vs tors. theta energy: -186.377 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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -2186.251889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.251889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.984118 (E_RNA) where: Base-Base interactions energy: -1557.106 where: short stacking energy: -662.590 Base-Backbone interact. energy: 0.996 local terms energy: -637.873816 where: bonds (distance) C4'-P energy: -115.457 bonds (distance) P-C4' energy: -112.189 flat angles C4'-P-C4' energy: -132.723 flat angles P-C4'-P energy: -82.253 tors. eta vs tors. theta energy: -195.252 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -2087.964391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.964391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.634266 (E_RNA) where: Base-Base interactions energy: -1520.740 where: short stacking energy: -611.487 Base-Backbone interact. energy: -3.971 local terms energy: -566.923197 where: bonds (distance) C4'-P energy: -87.955 bonds (distance) P-C4' energy: -113.116 flat angles C4'-P-C4' energy: -120.658 flat angles P-C4'-P energy: -66.611 tors. eta vs tors. theta energy: -178.583 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -2057.240749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.240749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.381283 (E_RNA) where: Base-Base interactions energy: -1470.913 where: short stacking energy: -594.587 Base-Backbone interact. energy: 0.560 local terms energy: -593.028857 where: bonds (distance) C4'-P energy: -99.123 bonds (distance) P-C4' energy: -105.894 flat angles C4'-P-C4' energy: -128.107 flat angles P-C4'-P energy: -88.500 tors. eta vs tors. theta energy: -171.404 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: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2568.540150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.540150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.164819 (E_RNA) where: Base-Base interactions energy: -1861.418 where: short stacking energy: -766.272 Base-Backbone interact. energy: -2.883 local terms energy: -708.864032 where: bonds (distance) C4'-P energy: -130.514 bonds (distance) P-C4' energy: -110.912 flat angles C4'-P-C4' energy: -147.454 flat angles P-C4'-P energy: -102.682 tors. eta vs tors. theta energy: -217.301 Dist. restrs. and SS energy: 4.625 (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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2535.232665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.232665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.769629 (E_RNA) where: Base-Base interactions energy: -1811.010 where: short stacking energy: -743.407 Base-Backbone interact. energy: 0.849 local terms energy: -727.608755 where: bonds (distance) C4'-P energy: -117.987 bonds (distance) P-C4' energy: -134.221 flat angles C4'-P-C4' energy: -152.008 flat angles P-C4'-P energy: -103.320 tors. eta vs tors. theta energy: -220.074 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2444.470621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.470621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.431953 (E_RNA) where: Base-Base interactions energy: -1740.242 where: short stacking energy: -709.891 Base-Backbone interact. energy: -1.910 local terms energy: -704.280657 where: bonds (distance) C4'-P energy: -113.811 bonds (distance) P-C4' energy: -147.434 flat angles C4'-P-C4' energy: -148.382 flat angles P-C4'-P energy: -96.279 tors. eta vs tors. theta energy: -198.375 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2434.071989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.071989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.230410 (E_RNA) where: Base-Base interactions energy: -1762.160 where: short stacking energy: -720.141 Base-Backbone interact. energy: -3.547 local terms energy: -676.523025 where: bonds (distance) C4'-P energy: -120.693 bonds (distance) P-C4' energy: -115.764 flat angles C4'-P-C4' energy: -146.474 flat angles P-C4'-P energy: -86.011 tors. eta vs tors. theta energy: -207.581 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: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2355.662775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.662775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.426408 (E_RNA) where: Base-Base interactions energy: -1684.748 where: short stacking energy: -698.837 Base-Backbone interact. energy: -1.429 local terms energy: -673.249374 where: bonds (distance) C4'-P energy: -120.909 bonds (distance) P-C4' energy: -118.018 flat angles C4'-P-C4' energy: -138.632 flat angles P-C4'-P energy: -93.850 tors. eta vs tors. theta energy: -201.840 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2318.762804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.762804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.415253 (E_RNA) where: Base-Base interactions energy: -1677.069 where: short stacking energy: -677.034 Base-Backbone interact. energy: 2.769 local terms energy: -651.116135 where: bonds (distance) C4'-P energy: -123.180 bonds (distance) P-C4' energy: -101.670 flat angles C4'-P-C4' energy: -141.297 flat angles P-C4'-P energy: -91.124 tors. eta vs tors. theta energy: -193.846 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2215.850920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.850920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.581127 (E_RNA) where: Base-Base interactions energy: -1632.952 where: short stacking energy: -668.271 Base-Backbone interact. energy: -0.337 local terms energy: -585.292952 where: bonds (distance) C4'-P energy: -74.756 bonds (distance) P-C4' energy: -112.718 flat angles C4'-P-C4' energy: -133.702 flat angles P-C4'-P energy: -76.801 tors. eta vs tors. theta energy: -187.316 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: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -2192.497472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.497472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.251577 (E_RNA) where: Base-Base interactions energy: -1582.797 where: short stacking energy: -629.191 Base-Backbone interact. energy: 3.436 local terms energy: -618.891113 where: bonds (distance) C4'-P energy: -123.760 bonds (distance) P-C4' energy: -105.281 flat angles C4'-P-C4' energy: -133.351 flat angles P-C4'-P energy: -71.134 tors. eta vs tors. theta energy: -185.364 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -2089.578420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.578420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.831297 (E_RNA) where: Base-Base interactions energy: -1520.111 where: short stacking energy: -607.914 Base-Backbone interact. energy: -3.087 local terms energy: -569.633832 where: bonds (distance) C4'-P energy: -107.094 bonds (distance) P-C4' energy: -100.324 flat angles C4'-P-C4' energy: -117.763 flat angles P-C4'-P energy: -72.261 tors. eta vs tors. theta energy: -172.192 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -2081.810190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.810190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.409595 (E_RNA) where: Base-Base interactions energy: -1523.980 where: short stacking energy: -603.235 Base-Backbone interact. energy: 3.524 local terms energy: -565.952971 where: bonds (distance) C4'-P energy: -95.448 bonds (distance) P-C4' energy: -98.867 flat angles C4'-P-C4' energy: -121.973 flat angles P-C4'-P energy: -74.471 tors. eta vs tors. theta energy: -175.195 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2569.236862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.236862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.445200 (E_RNA) where: Base-Base interactions energy: -1812.523 where: short stacking energy: -741.534 Base-Backbone interact. energy: -3.238 local terms energy: -756.684528 where: bonds (distance) C4'-P energy: -118.499 bonds (distance) P-C4' energy: -142.084 flat angles C4'-P-C4' energy: -159.320 flat angles P-C4'-P energy: -119.529 tors. eta vs tors. theta energy: -217.253 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2523.330995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.330995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.525693 (E_RNA) where: Base-Base interactions energy: -1782.002 where: short stacking energy: -723.368 Base-Backbone interact. energy: -3.312 local terms energy: -740.211403 where: bonds (distance) C4'-P energy: -141.440 bonds (distance) P-C4' energy: -124.552 flat angles C4'-P-C4' energy: -151.028 flat angles P-C4'-P energy: -100.599 tors. eta vs tors. theta energy: -222.593 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2455.208338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.208338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.724712 (E_RNA) where: Base-Base interactions energy: -1775.035 where: short stacking energy: -724.055 Base-Backbone interact. energy: -1.102 local terms energy: -688.587199 where: bonds (distance) C4'-P energy: -124.839 bonds (distance) P-C4' energy: -128.462 flat angles C4'-P-C4' energy: -142.878 flat angles P-C4'-P energy: -86.500 tors. eta vs tors. theta energy: -205.909 Dist. restrs. and SS energy: 9.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2415.903213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.903213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.661469 (E_RNA) where: Base-Base interactions energy: -1741.731 where: short stacking energy: -717.917 Base-Backbone interact. energy: -0.096 local terms energy: -678.834205 where: bonds (distance) C4'-P energy: -113.872 bonds (distance) P-C4' energy: -117.244 flat angles C4'-P-C4' energy: -142.700 flat angles P-C4'-P energy: -96.103 tors. eta vs tors. theta energy: -208.916 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2389.982185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.982185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.635113 (E_RNA) where: Base-Base interactions energy: -1710.480 where: short stacking energy: -705.166 Base-Backbone interact. energy: -1.745 local terms energy: -680.409405 where: bonds (distance) C4'-P energy: -122.688 bonds (distance) P-C4' energy: -120.366 flat angles C4'-P-C4' energy: -143.544 flat angles P-C4'-P energy: -93.216 tors. eta vs tors. theta energy: -200.595 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: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2294.213976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.213976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.586772 (E_RNA) where: Base-Base interactions energy: -1655.074 where: short stacking energy: -647.378 Base-Backbone interact. energy: -3.070 local terms energy: -637.443039 where: bonds (distance) C4'-P energy: -112.639 bonds (distance) P-C4' energy: -115.749 flat angles C4'-P-C4' energy: -130.479 flat angles P-C4'-P energy: -86.951 tors. eta vs tors. theta energy: -191.626 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2245.332595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.332595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.029753 (E_RNA) where: Base-Base interactions energy: -1587.894 where: short stacking energy: -657.998 Base-Backbone interact. energy: -1.622 local terms energy: -660.513537 where: bonds (distance) C4'-P energy: -103.170 bonds (distance) P-C4' energy: -120.503 flat angles C4'-P-C4' energy: -141.767 flat angles P-C4'-P energy: -94.386 tors. eta vs tors. theta energy: -200.688 Dist. restrs. and SS energy: 4.697 (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: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -2193.101339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.101339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.966089 (E_RNA) where: Base-Base interactions energy: -1587.182 where: short stacking energy: -660.221 Base-Backbone interact. energy: -0.860 local terms energy: -609.924073 where: bonds (distance) C4'-P energy: -100.559 bonds (distance) P-C4' energy: -102.049 flat angles C4'-P-C4' energy: -133.465 flat angles P-C4'-P energy: -86.002 tors. eta vs tors. theta energy: -187.849 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -2092.915149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.915149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.244508 (E_RNA) where: Base-Base interactions energy: -1513.347 where: short stacking energy: -619.475 Base-Backbone interact. energy: -1.359 local terms energy: -580.538928 where: bonds (distance) C4'-P energy: -104.054 bonds (distance) P-C4' energy: -101.197 flat angles C4'-P-C4' energy: -129.309 flat angles P-C4'-P energy: -71.307 tors. eta vs tors. theta energy: -174.671 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -2022.377264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.377264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.519490 (E_RNA) where: Base-Base interactions energy: -1466.182 where: short stacking energy: -590.600 Base-Backbone interact. energy: 2.520 local terms energy: -562.857308 where: bonds (distance) C4'-P energy: -90.252 bonds (distance) P-C4' energy: -87.004 flat angles C4'-P-C4' energy: -139.101 flat angles P-C4'-P energy: -79.443 tors. eta vs tors. theta energy: -167.057 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: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2571.693948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.693948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.852737 (E_RNA) where: Base-Base interactions energy: -1845.578 where: short stacking energy: -757.001 Base-Backbone interact. energy: -1.743 local terms energy: -727.531442 where: bonds (distance) C4'-P energy: -131.088 bonds (distance) P-C4' energy: -122.672 flat angles C4'-P-C4' energy: -156.531 flat angles P-C4'-P energy: -106.380 tors. eta vs tors. theta energy: -210.861 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: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2518.398140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.398140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.706428 (E_RNA) where: Base-Base interactions energy: -1790.542 where: short stacking energy: -756.533 Base-Backbone interact. energy: -3.668 local terms energy: -727.496378 where: bonds (distance) C4'-P energy: -128.385 bonds (distance) P-C4' energy: -131.747 flat angles C4'-P-C4' energy: -150.714 flat angles P-C4'-P energy: -97.102 tors. eta vs tors. theta energy: -219.549 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2445.434739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.434739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.426025 (E_RNA) where: Base-Base interactions energy: -1754.574 where: short stacking energy: -723.138 Base-Backbone interact. energy: -3.767 local terms energy: -696.085099 where: bonds (distance) C4'-P energy: -126.118 bonds (distance) P-C4' energy: -122.049 flat angles C4'-P-C4' energy: -138.465 flat angles P-C4'-P energy: -102.579 tors. eta vs tors. theta energy: -206.874 Dist. restrs. and SS energy: 8.991 (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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2428.104549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.104549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.026792 (E_RNA) where: Base-Base interactions energy: -1784.148 where: short stacking energy: -738.606 Base-Backbone interact. energy: -1.414 local terms energy: -646.464784 where: bonds (distance) C4'-P energy: -111.749 bonds (distance) P-C4' energy: -117.086 flat angles C4'-P-C4' energy: -143.005 flat angles P-C4'-P energy: -68.937 tors. eta vs tors. theta energy: -205.687 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: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2359.454198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.454198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.968927 (E_RNA) where: Base-Base interactions energy: -1681.078 where: short stacking energy: -701.681 Base-Backbone interact. energy: -6.329 local terms energy: -675.561987 where: bonds (distance) C4'-P energy: -101.180 bonds (distance) P-C4' energy: -126.158 flat angles C4'-P-C4' energy: -148.809 flat angles P-C4'-P energy: -101.017 tors. eta vs tors. theta energy: -198.399 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: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2307.521948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.521948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.151351 (E_RNA) where: Base-Base interactions energy: -1685.003 where: short stacking energy: -674.654 Base-Backbone interact. energy: -1.771 local terms energy: -624.377349 where: bonds (distance) C4'-P energy: -106.560 bonds (distance) P-C4' energy: -107.669 flat angles C4'-P-C4' energy: -133.263 flat angles P-C4'-P energy: -90.750 tors. eta vs tors. theta energy: -186.135 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: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2226.209224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.209224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.430171 (E_RNA) where: Base-Base interactions energy: -1619.763 where: short stacking energy: -664.696 Base-Backbone interact. energy: -2.678 local terms energy: -610.988213 where: bonds (distance) C4'-P energy: -104.211 bonds (distance) P-C4' energy: -94.249 flat angles C4'-P-C4' energy: -130.995 flat angles P-C4'-P energy: -87.516 tors. eta vs tors. theta energy: -194.017 Dist. restrs. and SS energy: 7.221 (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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -2187.090252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.090252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.045884 (E_RNA) where: Base-Base interactions energy: -1573.230 where: short stacking energy: -640.693 Base-Backbone interact. energy: 1.066 local terms energy: -617.881854 where: bonds (distance) C4'-P energy: -111.180 bonds (distance) P-C4' energy: -106.979 flat angles C4'-P-C4' energy: -128.779 flat angles P-C4'-P energy: -92.667 tors. eta vs tors. theta energy: -178.278 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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -2105.388624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.388624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.689779 (E_RNA) where: Base-Base interactions energy: -1527.922 where: short stacking energy: -651.045 Base-Backbone interact. energy: 0.726 local terms energy: -583.492986 where: bonds (distance) C4'-P energy: -104.297 bonds (distance) P-C4' energy: -99.424 flat angles C4'-P-C4' energy: -125.057 flat angles P-C4'-P energy: -77.502 tors. eta vs tors. theta energy: -177.213 Dist. restrs. and SS energy: 5.301 (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: 365 Temperature: 1.350000 Total energy: -2061.808068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.808068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.954610 (E_RNA) where: Base-Base interactions energy: -1494.670 where: short stacking energy: -600.543 Base-Backbone interact. energy: 2.052 local terms energy: -575.335777 where: bonds (distance) C4'-P energy: -102.730 bonds (distance) P-C4' energy: -93.320 flat angles C4'-P-C4' energy: -130.482 flat angles P-C4'-P energy: -79.950 tors. eta vs tors. theta energy: -168.855 Dist. restrs. and SS energy: 6.147 (S_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: 366 Temperature: 0.900000 Total energy: -2583.668850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.668850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.242496 (E_RNA) where: Base-Base interactions energy: -1855.627 where: short stacking energy: -755.120 Base-Backbone interact. energy: 0.721 local terms energy: -732.337008 where: bonds (distance) C4'-P energy: -126.932 bonds (distance) P-C4' energy: -127.027 flat angles C4'-P-C4' energy: -152.776 flat angles P-C4'-P energy: -111.605 tors. eta vs tors. theta energy: -213.996 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: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2518.332052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.332052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.236124 (E_RNA) where: Base-Base interactions energy: -1795.310 where: short stacking energy: -748.083 Base-Backbone interact. energy: -2.634 local terms energy: -724.292028 where: bonds (distance) C4'-P energy: -131.406 bonds (distance) P-C4' energy: -128.081 flat angles C4'-P-C4' energy: -145.458 flat angles P-C4'-P energy: -103.969 tors. eta vs tors. theta energy: -215.378 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2452.487166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.487166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.993715 (E_RNA) where: Base-Base interactions energy: -1773.315 where: short stacking energy: -718.863 Base-Backbone interact. energy: -3.066 local terms energy: -678.612310 where: bonds (distance) C4'-P energy: -119.677 bonds (distance) P-C4' energy: -121.745 flat angles C4'-P-C4' energy: -140.746 flat angles P-C4'-P energy: -89.731 tors. eta vs tors. theta energy: -206.713 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: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2430.948990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.948990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.185480 (E_RNA) where: Base-Base interactions energy: -1741.686 where: short stacking energy: -718.928 Base-Backbone interact. energy: -1.262 local terms energy: -695.237501 where: bonds (distance) C4'-P energy: -116.152 bonds (distance) P-C4' energy: -129.807 flat angles C4'-P-C4' energy: -143.297 flat angles P-C4'-P energy: -100.836 tors. eta vs tors. theta energy: -205.146 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: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2346.376496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.376496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.717637 (E_RNA) where: Base-Base interactions energy: -1651.859 where: short stacking energy: -675.102 Base-Backbone interact. energy: -2.951 local terms energy: -696.908124 where: bonds (distance) C4'-P energy: -127.844 bonds (distance) P-C4' energy: -116.169 flat angles C4'-P-C4' energy: -138.871 flat angles P-C4'-P energy: -110.702 tors. eta vs tors. theta energy: -203.322 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2319.609790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.609790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.449879 (E_RNA) where: Base-Base interactions energy: -1676.945 where: short stacking energy: -688.394 Base-Backbone interact. energy: 0.396 local terms energy: -645.901358 where: bonds (distance) C4'-P energy: -123.297 bonds (distance) P-C4' energy: -95.055 flat angles C4'-P-C4' energy: -137.182 flat angles P-C4'-P energy: -88.561 tors. eta vs tors. theta energy: -201.807 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2228.114072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.114072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.157608 (E_RNA) where: Base-Base interactions energy: -1634.649 where: short stacking energy: -683.639 Base-Backbone interact. energy: -2.111 local terms energy: -599.396831 where: bonds (distance) C4'-P energy: -97.838 bonds (distance) P-C4' energy: -96.788 flat angles C4'-P-C4' energy: -127.777 flat angles P-C4'-P energy: -83.689 tors. eta vs tors. theta energy: -193.305 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -2214.410851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.410851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.010008 (E_RNA) where: Base-Base interactions energy: -1616.561 where: short stacking energy: -665.541 Base-Backbone interact. energy: 3.462 local terms energy: -604.910724 where: bonds (distance) C4'-P energy: -125.700 bonds (distance) P-C4' energy: -95.032 flat angles C4'-P-C4' energy: -114.687 flat angles P-C4'-P energy: -85.111 tors. eta vs tors. theta energy: -184.382 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -2109.501854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.501854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.811912 (E_RNA) where: Base-Base interactions energy: -1522.669 where: short stacking energy: -608.666 Base-Backbone interact. energy: -2.389 local terms energy: -588.753365 where: bonds (distance) C4'-P energy: -92.240 bonds (distance) P-C4' energy: -100.676 flat angles C4'-P-C4' energy: -133.042 flat angles P-C4'-P energy: -83.877 tors. eta vs tors. theta energy: -178.919 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: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -2041.648490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.648490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.390104 (E_RNA) where: Base-Base interactions energy: -1468.475 where: short stacking energy: -611.204 Base-Backbone interact. energy: -2.724 local terms energy: -577.191168 where: bonds (distance) C4'-P energy: -99.559 bonds (distance) P-C4' energy: -95.363 flat angles C4'-P-C4' energy: -129.923 flat angles P-C4'-P energy: -77.692 tors. eta vs tors. theta energy: -174.654 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: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2578.343591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.343591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.770067 (E_RNA) where: Base-Base interactions energy: -1838.372 where: short stacking energy: -753.508 Base-Backbone interact. energy: -1.569 local terms energy: -742.829107 where: bonds (distance) C4'-P energy: -142.571 bonds (distance) P-C4' energy: -126.739 flat angles C4'-P-C4' energy: -148.209 flat angles P-C4'-P energy: -108.923 tors. eta vs tors. theta energy: -216.387 Dist. restrs. and SS energy: 4.426 (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: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2535.165872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.165872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.186454 (E_RNA) where: Base-Base interactions energy: -1808.609 where: short stacking energy: -747.867 Base-Backbone interact. energy: -1.667 local terms energy: -728.910191 where: bonds (distance) C4'-P energy: -135.940 bonds (distance) P-C4' energy: -118.855 flat angles C4'-P-C4' energy: -155.122 flat angles P-C4'-P energy: -100.914 tors. eta vs tors. theta energy: -218.080 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: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2455.923572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.923572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.576642 (E_RNA) where: Base-Base interactions energy: -1751.350 where: short stacking energy: -717.260 Base-Backbone interact. energy: -2.046 local terms energy: -704.180122 where: bonds (distance) C4'-P energy: -129.739 bonds (distance) P-C4' energy: -115.639 flat angles C4'-P-C4' energy: -146.464 flat angles P-C4'-P energy: -108.766 tors. eta vs tors. theta energy: -203.572 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2419.702410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.702410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.386537 (E_RNA) where: Base-Base interactions energy: -1738.116 where: short stacking energy: -719.682 Base-Backbone interact. energy: -3.209 local terms energy: -686.061853 where: bonds (distance) C4'-P energy: -110.798 bonds (distance) P-C4' energy: -129.612 flat angles C4'-P-C4' energy: -145.751 flat angles P-C4'-P energy: -92.036 tors. eta vs tors. theta energy: -207.865 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: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2374.575653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.575653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.120368 (E_RNA) where: Base-Base interactions energy: -1697.251 where: short stacking energy: -725.402 Base-Backbone interact. energy: 0.378 local terms energy: -681.246776 where: bonds (distance) C4'-P energy: -120.248 bonds (distance) P-C4' energy: -126.038 flat angles C4'-P-C4' energy: -136.988 flat angles P-C4'-P energy: -85.199 tors. eta vs tors. theta energy: -212.773 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: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2322.731244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.731244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.780920 (E_RNA) where: Base-Base interactions energy: -1659.083 where: short stacking energy: -691.291 Base-Backbone interact. energy: 1.848 local terms energy: -672.546610 where: bonds (distance) C4'-P energy: -112.367 bonds (distance) P-C4' energy: -109.940 flat angles C4'-P-C4' energy: -140.744 flat angles P-C4'-P energy: -104.238 tors. eta vs tors. theta energy: -205.257 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2222.129437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.129437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.755187 (E_RNA) where: Base-Base interactions energy: -1586.610 where: short stacking energy: -667.119 Base-Backbone interact. energy: -2.534 local terms energy: -636.610881 where: bonds (distance) C4'-P energy: -103.436 bonds (distance) P-C4' energy: -104.911 flat angles C4'-P-C4' energy: -132.317 flat angles P-C4'-P energy: -96.924 tors. eta vs tors. theta energy: -199.023 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -2163.582195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.582195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.676683 (E_RNA) where: Base-Base interactions energy: -1577.341 where: short stacking energy: -663.138 Base-Backbone interact. energy: 1.517 local terms energy: -594.853431 where: bonds (distance) C4'-P energy: -74.369 bonds (distance) P-C4' energy: -106.131 flat angles C4'-P-C4' energy: -133.186 flat angles P-C4'-P energy: -93.526 tors. eta vs tors. theta energy: -187.641 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -2106.895570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.895570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.254353 (E_RNA) where: Base-Base interactions energy: -1555.761 where: short stacking energy: -632.448 Base-Backbone interact. energy: -1.225 local terms energy: -556.268192 where: bonds (distance) C4'-P energy: -97.581 bonds (distance) P-C4' energy: -90.081 flat angles C4'-P-C4' energy: -119.567 flat angles P-C4'-P energy: -75.094 tors. eta vs tors. theta energy: -173.945 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -2063.661276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.661276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.244291 (E_RNA) where: Base-Base interactions energy: -1494.282 where: short stacking energy: -594.166 Base-Backbone interact. energy: -2.648 local terms energy: -570.313682 where: bonds (distance) C4'-P energy: -98.781 bonds (distance) P-C4' energy: -110.906 flat angles C4'-P-C4' energy: -108.263 flat angles P-C4'-P energy: -76.311 tors. eta vs tors. theta energy: -176.053 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2565.794825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.794825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.127581 (E_RNA) where: Base-Base interactions energy: -1851.073 where: short stacking energy: -746.657 Base-Backbone interact. energy: -3.581 local terms energy: -712.474043 where: bonds (distance) C4'-P energy: -120.539 bonds (distance) P-C4' energy: -136.074 flat angles C4'-P-C4' energy: -150.846 flat angles P-C4'-P energy: -89.940 tors. eta vs tors. theta energy: -215.076 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: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2513.956097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.956097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.092226 (E_RNA) where: Base-Base interactions energy: -1789.221 where: short stacking energy: -741.001 Base-Backbone interact. energy: -2.601 local terms energy: -724.269658 where: bonds (distance) C4'-P energy: -127.532 bonds (distance) P-C4' energy: -123.173 flat angles C4'-P-C4' energy: -154.133 flat angles P-C4'-P energy: -100.287 tors. eta vs tors. theta energy: -219.145 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2453.886413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.886413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.689063 (E_RNA) where: Base-Base interactions energy: -1772.361 where: short stacking energy: -726.521 Base-Backbone interact. energy: -3.528 local terms energy: -681.799656 where: bonds (distance) C4'-P energy: -109.226 bonds (distance) P-C4' energy: -123.073 flat angles C4'-P-C4' energy: -142.611 flat angles P-C4'-P energy: -96.767 tors. eta vs tors. theta energy: -210.123 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: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2407.714720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.714720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.960518 (E_RNA) where: Base-Base interactions energy: -1727.251 where: short stacking energy: -693.797 Base-Backbone interact. energy: 2.172 local terms energy: -690.881843 where: bonds (distance) C4'-P energy: -104.366 bonds (distance) P-C4' energy: -133.043 flat angles C4'-P-C4' energy: -150.622 flat angles P-C4'-P energy: -101.675 tors. eta vs tors. theta energy: -201.174 Dist. restrs. and SS energy: 8.246 (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: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2355.709616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.709616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.052133 (E_RNA) where: Base-Base interactions energy: -1692.688 where: short stacking energy: -690.949 Base-Backbone interact. energy: -1.496 local terms energy: -667.868110 where: bonds (distance) C4'-P energy: -115.900 bonds (distance) P-C4' energy: -112.391 flat angles C4'-P-C4' energy: -141.845 flat angles P-C4'-P energy: -99.844 tors. eta vs tors. theta energy: -197.888 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2303.514966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.514966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.052503 (E_RNA) where: Base-Base interactions energy: -1666.618 where: short stacking energy: -676.147 Base-Backbone interact. energy: -1.150 local terms energy: -638.284567 where: bonds (distance) C4'-P energy: -124.228 bonds (distance) P-C4' energy: -93.459 flat angles C4'-P-C4' energy: -133.633 flat angles P-C4'-P energy: -92.561 tors. eta vs tors. theta energy: -194.403 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: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2254.646331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.646331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.872316 (E_RNA) where: Base-Base interactions energy: -1624.458 where: short stacking energy: -656.977 Base-Backbone interact. energy: -4.547 local terms energy: -629.866723 where: bonds (distance) C4'-P energy: -91.326 bonds (distance) P-C4' energy: -108.664 flat angles C4'-P-C4' energy: -139.324 flat angles P-C4'-P energy: -92.577 tors. eta vs tors. theta energy: -197.976 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -2144.309784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.309784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.096299 (E_RNA) where: Base-Base interactions energy: -1549.949 where: short stacking energy: -630.141 Base-Backbone interact. energy: -1.159 local terms energy: -598.987641 where: bonds (distance) C4'-P energy: -97.964 bonds (distance) P-C4' energy: -99.490 flat angles C4'-P-C4' energy: -122.006 flat angles P-C4'-P energy: -85.088 tors. eta vs tors. theta energy: -194.440 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -2126.899314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.899314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.857569 (E_RNA) where: Base-Base interactions energy: -1549.530 where: short stacking energy: -628.803 Base-Backbone interact. energy: -0.547 local terms energy: -580.779867 where: bonds (distance) C4'-P energy: -98.532 bonds (distance) P-C4' energy: -104.321 flat angles C4'-P-C4' energy: -123.645 flat angles P-C4'-P energy: -70.653 tors. eta vs tors. theta energy: -183.629 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -2019.813428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.813428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.477299 (E_RNA) where: Base-Base interactions energy: -1502.139 where: short stacking energy: -585.012 Base-Backbone interact. energy: -1.825 local terms energy: -521.512404 where: bonds (distance) C4'-P energy: -93.477 bonds (distance) P-C4' energy: -93.440 flat angles C4'-P-C4' energy: -105.772 flat angles P-C4'-P energy: -54.879 tors. eta vs tors. theta energy: -173.944 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2567.136184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.136184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.586526 (E_RNA) where: Base-Base interactions energy: -1826.668 where: short stacking energy: -750.520 Base-Backbone interact. energy: -2.826 local terms energy: -740.091899 where: bonds (distance) C4'-P energy: -124.117 bonds (distance) P-C4' energy: -140.450 flat angles C4'-P-C4' energy: -150.984 flat angles P-C4'-P energy: -106.081 tors. eta vs tors. theta energy: -218.459 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2527.786402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.786402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.246615 (E_RNA) where: Base-Base interactions energy: -1797.978 where: short stacking energy: -757.668 Base-Backbone interact. energy: -3.927 local terms energy: -727.342153 where: bonds (distance) C4'-P energy: -135.039 bonds (distance) P-C4' energy: -129.460 flat angles C4'-P-C4' energy: -152.183 flat angles P-C4'-P energy: -94.825 tors. eta vs tors. theta energy: -215.834 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2459.159091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.159091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.705299 (E_RNA) where: Base-Base interactions energy: -1784.744 where: short stacking energy: -736.436 Base-Backbone interact. energy: -2.813 local terms energy: -674.148258 where: bonds (distance) C4'-P energy: -119.440 bonds (distance) P-C4' energy: -111.936 flat angles C4'-P-C4' energy: -141.212 flat angles P-C4'-P energy: -90.942 tors. eta vs tors. theta energy: -210.618 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2377.756040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.756040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.790656 (E_RNA) where: Base-Base interactions energy: -1724.191 where: short stacking energy: -694.383 Base-Backbone interact. energy: -0.307 local terms energy: -662.291724 where: bonds (distance) C4'-P energy: -114.683 bonds (distance) P-C4' energy: -121.243 flat angles C4'-P-C4' energy: -135.385 flat angles P-C4'-P energy: -80.362 tors. eta vs tors. theta energy: -210.618 Dist. restrs. and SS energy: 9.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2349.247119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.247119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.474902 (E_RNA) where: Base-Base interactions energy: -1682.444 where: short stacking energy: -683.938 Base-Backbone interact. energy: -3.720 local terms energy: -667.310910 where: bonds (distance) C4'-P energy: -107.162 bonds (distance) P-C4' energy: -127.019 flat angles C4'-P-C4' energy: -134.345 flat angles P-C4'-P energy: -95.065 tors. eta vs tors. theta energy: -203.719 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: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2296.524101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.524101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.153777 (E_RNA) where: Base-Base interactions energy: -1651.723 where: short stacking energy: -691.121 Base-Backbone interact. energy: 2.135 local terms energy: -651.566341 where: bonds (distance) C4'-P energy: -108.727 bonds (distance) P-C4' energy: -123.695 flat angles C4'-P-C4' energy: -133.715 flat angles P-C4'-P energy: -93.580 tors. eta vs tors. theta energy: -191.850 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2271.029147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.029147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.359581 (E_RNA) where: Base-Base interactions energy: -1655.301 where: short stacking energy: -684.214 Base-Backbone interact. energy: -2.722 local terms energy: -616.336023 where: bonds (distance) C4'-P energy: -83.525 bonds (distance) P-C4' energy: -115.516 flat angles C4'-P-C4' energy: -146.879 flat angles P-C4'-P energy: -83.910 tors. eta vs tors. theta energy: -186.506 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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -2192.201738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.201738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.275838 (E_RNA) where: Base-Base interactions energy: -1564.672 where: short stacking energy: -663.330 Base-Backbone interact. energy: -0.179 local terms energy: -632.425264 where: bonds (distance) C4'-P energy: -90.127 bonds (distance) P-C4' energy: -113.182 flat angles C4'-P-C4' energy: -135.791 flat angles P-C4'-P energy: -100.391 tors. eta vs tors. theta energy: -192.933 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: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -2136.451768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.451768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.188669 (E_RNA) where: Base-Base interactions energy: -1541.418 where: short stacking energy: -622.823 Base-Backbone interact. energy: 0.694 local terms energy: -603.464012 where: bonds (distance) C4'-P energy: -116.012 bonds (distance) P-C4' energy: -112.501 flat angles C4'-P-C4' energy: -123.349 flat angles P-C4'-P energy: -69.211 tors. eta vs tors. theta energy: -182.390 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -2044.635310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.635310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.241698 (E_RNA) where: Base-Base interactions energy: -1499.281 where: short stacking energy: -613.531 Base-Backbone interact. energy: -1.742 local terms energy: -549.218464 where: bonds (distance) C4'-P energy: -98.996 bonds (distance) P-C4' energy: -106.837 flat angles C4'-P-C4' energy: -121.779 flat angles P-C4'-P energy: -63.918 tors. eta vs tors. theta energy: -157.688 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: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2591.182323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.182323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.750602 (E_RNA) where: Base-Base interactions energy: -1867.630 where: short stacking energy: -784.467 Base-Backbone interact. energy: -2.399 local terms energy: -723.721248 where: bonds (distance) C4'-P energy: -123.780 bonds (distance) P-C4' energy: -128.073 flat angles C4'-P-C4' energy: -147.195 flat angles P-C4'-P energy: -103.151 tors. eta vs tors. theta energy: -221.522 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2531.547143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.547143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.265268 (E_RNA) where: Base-Base interactions energy: -1821.345 where: short stacking energy: -734.106 Base-Backbone interact. energy: -4.181 local terms energy: -707.739362 where: bonds (distance) C4'-P energy: -132.577 bonds (distance) P-C4' energy: -110.863 flat angles C4'-P-C4' energy: -152.132 flat angles P-C4'-P energy: -101.552 tors. eta vs tors. theta energy: -210.615 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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2460.898418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.898418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.656074 (E_RNA) where: Base-Base interactions energy: -1765.577 where: short stacking energy: -716.035 Base-Backbone interact. energy: -4.159 local terms energy: -694.920423 where: bonds (distance) C4'-P energy: -125.266 bonds (distance) P-C4' energy: -123.826 flat angles C4'-P-C4' energy: -147.371 flat angles P-C4'-P energy: -95.814 tors. eta vs tors. theta energy: -202.643 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2416.900041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.900041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.634054 (E_RNA) where: Base-Base interactions energy: -1746.704 where: short stacking energy: -686.538 Base-Backbone interact. energy: 3.143 local terms energy: -681.073521 where: bonds (distance) C4'-P energy: -116.240 bonds (distance) P-C4' energy: -126.405 flat angles C4'-P-C4' energy: -142.890 flat angles P-C4'-P energy: -88.212 tors. eta vs tors. theta energy: -207.327 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2345.195301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.195301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.674834 (E_RNA) where: Base-Base interactions energy: -1685.949 where: short stacking energy: -679.137 Base-Backbone interact. energy: 0.435 local terms energy: -664.160859 where: bonds (distance) C4'-P energy: -119.782 bonds (distance) P-C4' energy: -104.163 flat angles C4'-P-C4' energy: -147.126 flat angles P-C4'-P energy: -90.746 tors. eta vs tors. theta energy: -202.344 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2299.215272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.215272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.046925 (E_RNA) where: Base-Base interactions energy: -1632.048 where: short stacking energy: -686.701 Base-Backbone interact. energy: -2.196 local terms energy: -666.803384 where: bonds (distance) C4'-P energy: -107.077 bonds (distance) P-C4' energy: -130.232 flat angles C4'-P-C4' energy: -139.591 flat angles P-C4'-P energy: -86.249 tors. eta vs tors. theta energy: -203.654 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2214.433479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.433479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.326381 (E_RNA) where: Base-Base interactions energy: -1615.077 where: short stacking energy: -651.478 Base-Backbone interact. energy: -1.324 local terms energy: -602.924944 where: bonds (distance) C4'-P energy: -103.700 bonds (distance) P-C4' energy: -97.897 flat angles C4'-P-C4' energy: -134.265 flat angles P-C4'-P energy: -70.668 tors. eta vs tors. theta energy: -196.395 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: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -2198.475448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.475448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.408180 (E_RNA) where: Base-Base interactions energy: -1598.654 where: short stacking energy: -662.820 Base-Backbone interact. energy: -1.321 local terms energy: -602.432811 where: bonds (distance) C4'-P energy: -98.206 bonds (distance) P-C4' energy: -115.380 flat angles C4'-P-C4' energy: -120.261 flat angles P-C4'-P energy: -74.841 tors. eta vs tors. theta energy: -193.744 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -2130.968020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.968020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.002609 (E_RNA) where: Base-Base interactions energy: -1510.458 where: short stacking energy: -609.721 Base-Backbone interact. energy: -1.472 local terms energy: -627.073213 where: bonds (distance) C4'-P energy: -95.260 bonds (distance) P-C4' energy: -124.110 flat angles C4'-P-C4' energy: -133.073 flat angles P-C4'-P energy: -85.940 tors. eta vs tors. theta energy: -188.690 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -2014.100496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.100496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.034044 (E_RNA) where: Base-Base interactions energy: -1470.674 where: short stacking energy: -588.147 Base-Backbone interact. energy: 3.976 local terms energy: -553.336098 where: bonds (distance) C4'-P energy: -94.180 bonds (distance) P-C4' energy: -107.152 flat angles C4'-P-C4' energy: -127.977 flat angles P-C4'-P energy: -58.414 tors. eta vs tors. theta energy: -165.613 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2585.132275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.132275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.618726 (E_RNA) where: Base-Base interactions energy: -1833.853 where: short stacking energy: -745.966 Base-Backbone interact. energy: -2.783 local terms energy: -752.982875 where: bonds (distance) C4'-P energy: -132.171 bonds (distance) P-C4' energy: -132.305 flat angles C4'-P-C4' energy: -152.940 flat angles P-C4'-P energy: -109.837 tors. eta vs tors. theta energy: -225.730 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2535.463724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.463724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.406121 (E_RNA) where: Base-Base interactions energy: -1794.385 where: short stacking energy: -714.683 Base-Backbone interact. energy: -0.822 local terms energy: -742.199020 where: bonds (distance) C4'-P energy: -141.831 bonds (distance) P-C4' energy: -139.728 flat angles C4'-P-C4' energy: -155.133 flat angles P-C4'-P energy: -104.911 tors. eta vs tors. theta energy: -200.596 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2466.036596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.036596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.240409 (E_RNA) where: Base-Base interactions energy: -1771.896 where: short stacking energy: -724.748 Base-Backbone interact. energy: -1.629 local terms energy: -696.715516 where: bonds (distance) C4'-P energy: -121.275 bonds (distance) P-C4' energy: -119.272 flat angles C4'-P-C4' energy: -143.799 flat angles P-C4'-P energy: -103.676 tors. eta vs tors. theta energy: -208.694 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2404.487134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.487134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.676365 (E_RNA) where: Base-Base interactions energy: -1728.401 where: short stacking energy: -719.131 Base-Backbone interact. energy: -2.432 local terms energy: -684.843881 where: bonds (distance) C4'-P energy: -123.645 bonds (distance) P-C4' energy: -119.323 flat angles C4'-P-C4' energy: -141.811 flat angles P-C4'-P energy: -89.884 tors. eta vs tors. theta energy: -210.181 Dist. restrs. and SS energy: 11.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2301.935846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.935846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.380595 (E_RNA) where: Base-Base interactions energy: -1654.254 where: short stacking energy: -682.657 Base-Backbone interact. energy: -1.788 local terms energy: -653.338169 where: bonds (distance) C4'-P energy: -120.048 bonds (distance) P-C4' energy: -118.348 flat angles C4'-P-C4' energy: -133.582 flat angles P-C4'-P energy: -89.990 tors. eta vs tors. theta energy: -191.370 Dist. restrs. and SS energy: 7.445 (S_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: 371 Temperature: 1.150000 Total energy: -2263.365730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.365730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.025054 (E_RNA) where: Base-Base interactions energy: -1635.523 where: short stacking energy: -671.968 Base-Backbone interact. energy: -0.309 local terms energy: -631.192845 where: bonds (distance) C4'-P energy: -111.504 bonds (distance) P-C4' energy: -108.562 flat angles C4'-P-C4' energy: -140.833 flat angles P-C4'-P energy: -88.464 tors. eta vs tors. theta energy: -181.829 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: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2239.446448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.446448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.169776 (E_RNA) where: Base-Base interactions energy: -1623.882 where: short stacking energy: -663.124 Base-Backbone interact. energy: -1.468 local terms energy: -616.819687 where: bonds (distance) C4'-P energy: -101.733 bonds (distance) P-C4' energy: -100.981 flat angles C4'-P-C4' energy: -132.341 flat angles P-C4'-P energy: -84.410 tors. eta vs tors. theta energy: -197.354 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -2179.894961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.894961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.307404 (E_RNA) where: Base-Base interactions energy: -1579.659 where: short stacking energy: -624.662 Base-Backbone interact. energy: -3.236 local terms energy: -603.412808 where: bonds (distance) C4'-P energy: -117.828 bonds (distance) P-C4' energy: -116.310 flat angles C4'-P-C4' energy: -112.539 flat angles P-C4'-P energy: -78.392 tors. eta vs tors. theta energy: -178.344 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: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -2101.929915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.929915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.364087 (E_RNA) where: Base-Base interactions energy: -1499.043 where: short stacking energy: -597.865 Base-Backbone interact. energy: -3.030 local terms energy: -610.290845 where: bonds (distance) C4'-P energy: -92.151 bonds (distance) P-C4' energy: -111.096 flat angles C4'-P-C4' energy: -129.921 flat angles P-C4'-P energy: -87.002 tors. eta vs tors. theta energy: -190.121 Dist. restrs. and SS energy: 10.434 (S_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: 371 Temperature: 1.350000 Total energy: -2012.796382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.796382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.084880 (E_RNA) where: Base-Base interactions energy: -1456.713 where: short stacking energy: -596.312 Base-Backbone interact. energy: 0.453 local terms energy: -561.824520 where: bonds (distance) C4'-P energy: -93.100 bonds (distance) P-C4' energy: -105.498 flat angles C4'-P-C4' energy: -120.225 flat angles P-C4'-P energy: -72.884 tors. eta vs tors. theta energy: -170.118 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: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2589.879931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.879931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.098099 (E_RNA) where: Base-Base interactions energy: -1839.545 where: short stacking energy: -771.288 Base-Backbone interact. energy: -0.178 local terms energy: -752.374503 where: bonds (distance) C4'-P energy: -136.127 bonds (distance) P-C4' energy: -139.181 flat angles C4'-P-C4' energy: -149.312 flat angles P-C4'-P energy: -106.186 tors. eta vs tors. theta energy: -221.569 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2529.748026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.748026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.255499 (E_RNA) where: Base-Base interactions energy: -1820.258 where: short stacking energy: -738.314 Base-Backbone interact. energy: -2.820 local terms energy: -708.177930 where: bonds (distance) C4'-P energy: -125.983 bonds (distance) P-C4' energy: -114.108 flat angles C4'-P-C4' energy: -157.527 flat angles P-C4'-P energy: -101.509 tors. eta vs tors. theta energy: -209.051 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2456.162607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.162607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.980374 (E_RNA) where: Base-Base interactions energy: -1764.221 where: short stacking energy: -744.075 Base-Backbone interact. energy: -1.306 local terms energy: -693.453611 where: bonds (distance) C4'-P energy: -118.780 bonds (distance) P-C4' energy: -112.210 flat angles C4'-P-C4' energy: -155.640 flat angles P-C4'-P energy: -99.698 tors. eta vs tors. theta energy: -207.125 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2463.495359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.495359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.847927 (E_RNA) where: Base-Base interactions energy: -1772.521 where: short stacking energy: -722.530 Base-Backbone interact. energy: -1.587 local terms energy: -696.739340 where: bonds (distance) C4'-P energy: -111.220 bonds (distance) P-C4' energy: -123.314 flat angles C4'-P-C4' energy: -149.087 flat angles P-C4'-P energy: -93.598 tors. eta vs tors. theta energy: -219.521 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: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2351.891952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.891952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.574911 (E_RNA) where: Base-Base interactions energy: -1694.090 where: short stacking energy: -691.031 Base-Backbone interact. energy: -2.963 local terms energy: -659.521847 where: bonds (distance) C4'-P energy: -105.366 bonds (distance) P-C4' energy: -116.039 flat angles C4'-P-C4' energy: -141.268 flat angles P-C4'-P energy: -90.990 tors. eta vs tors. theta energy: -205.859 Dist. restrs. and SS energy: 4.683 (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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2272.422760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.422760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.285775 (E_RNA) where: Base-Base interactions energy: -1628.594 where: short stacking energy: -659.737 Base-Backbone interact. energy: -1.955 local terms energy: -645.736408 where: bonds (distance) C4'-P energy: -107.278 bonds (distance) P-C4' energy: -124.577 flat angles C4'-P-C4' energy: -137.136 flat angles P-C4'-P energy: -95.883 tors. eta vs tors. theta energy: -180.863 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: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2232.706904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.706904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.404466 (E_RNA) where: Base-Base interactions energy: -1612.315 where: short stacking energy: -661.575 Base-Backbone interact. energy: -0.403 local terms energy: -624.686256 where: bonds (distance) C4'-P energy: -103.040 bonds (distance) P-C4' energy: -113.519 flat angles C4'-P-C4' energy: -127.570 flat angles P-C4'-P energy: -92.464 tors. eta vs tors. theta energy: -188.094 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -2172.371069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.371069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.247973 (E_RNA) where: Base-Base interactions energy: -1583.719 where: short stacking energy: -630.399 Base-Backbone interact. energy: 3.385 local terms energy: -599.914713 where: bonds (distance) C4'-P energy: -112.954 bonds (distance) P-C4' energy: -106.287 flat angles C4'-P-C4' energy: -123.353 flat angles P-C4'-P energy: -81.106 tors. eta vs tors. theta energy: -176.214 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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -2055.036379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.036379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.727078 (E_RNA) where: Base-Base interactions energy: -1523.612 where: short stacking energy: -621.228 Base-Backbone interact. energy: -3.427 local terms energy: -535.688206 where: bonds (distance) C4'-P energy: -90.572 bonds (distance) P-C4' energy: -95.391 flat angles C4'-P-C4' energy: -121.672 flat angles P-C4'-P energy: -59.751 tors. eta vs tors. theta energy: -168.302 Dist. restrs. and SS energy: 7.691 (S_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: 372 Temperature: 1.350000 Total energy: -2050.734111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.734111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.541002 (E_RNA) where: Base-Base interactions energy: -1489.571 where: short stacking energy: -588.017 Base-Backbone interact. energy: -3.691 local terms energy: -560.278902 where: bonds (distance) C4'-P energy: -85.492 bonds (distance) P-C4' energy: -93.801 flat angles C4'-P-C4' energy: -139.312 flat angles P-C4'-P energy: -63.803 tors. eta vs tors. theta energy: -177.872 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: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2587.958115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.958115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.600831 (E_RNA) where: Base-Base interactions energy: -1865.080 where: short stacking energy: -763.918 Base-Backbone interact. energy: -1.879 local terms energy: -723.641874 where: bonds (distance) C4'-P energy: -112.115 bonds (distance) P-C4' energy: -126.611 flat angles C4'-P-C4' energy: -153.139 flat angles P-C4'-P energy: -104.881 tors. eta vs tors. theta energy: -226.895 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: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2543.992561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.992561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.930558 (E_RNA) where: Base-Base interactions energy: -1816.816 where: short stacking energy: -756.130 Base-Backbone interact. energy: -1.953 local terms energy: -727.161411 where: bonds (distance) C4'-P energy: -135.951 bonds (distance) P-C4' energy: -134.444 flat angles C4'-P-C4' energy: -141.616 flat angles P-C4'-P energy: -100.743 tors. eta vs tors. theta energy: -214.408 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2466.731108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.731108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.556545 (E_RNA) where: Base-Base interactions energy: -1763.351 where: short stacking energy: -726.026 Base-Backbone interact. energy: -1.953 local terms energy: -709.253053 where: bonds (distance) C4'-P energy: -120.756 bonds (distance) P-C4' energy: -133.067 flat angles C4'-P-C4' energy: -144.450 flat angles P-C4'-P energy: -107.986 tors. eta vs tors. theta energy: -202.995 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2404.125674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.125674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.052018 (E_RNA) where: Base-Base interactions energy: -1726.830 where: short stacking energy: -701.443 Base-Backbone interact. energy: -2.912 local terms energy: -677.310294 where: bonds (distance) C4'-P energy: -111.845 bonds (distance) P-C4' energy: -123.637 flat angles C4'-P-C4' energy: -128.736 flat angles P-C4'-P energy: -99.898 tors. eta vs tors. theta energy: -213.195 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2367.543441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.543441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.062706 (E_RNA) where: Base-Base interactions energy: -1701.184 where: short stacking energy: -708.689 Base-Backbone interact. energy: -2.897 local terms energy: -670.981648 where: bonds (distance) C4'-P energy: -106.059 bonds (distance) P-C4' energy: -117.335 flat angles C4'-P-C4' energy: -140.895 flat angles P-C4'-P energy: -105.883 tors. eta vs tors. theta energy: -200.810 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2273.198071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.198071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.119938 (E_RNA) where: Base-Base interactions energy: -1627.333 where: short stacking energy: -681.914 Base-Backbone interact. energy: -1.133 local terms energy: -647.654726 where: bonds (distance) C4'-P energy: -110.850 bonds (distance) P-C4' energy: -117.838 flat angles C4'-P-C4' energy: -141.846 flat angles P-C4'-P energy: -89.811 tors. eta vs tors. theta energy: -187.310 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2216.288658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.288658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.772361 (E_RNA) where: Base-Base interactions energy: -1593.911 where: short stacking energy: -654.487 Base-Backbone interact. energy: -2.007 local terms energy: -624.853608 where: bonds (distance) C4'-P energy: -106.700 bonds (distance) P-C4' energy: -113.766 flat angles C4'-P-C4' energy: -129.724 flat angles P-C4'-P energy: -85.787 tors. eta vs tors. theta energy: -188.877 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -2205.580718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.580718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.138877 (E_RNA) where: Base-Base interactions energy: -1582.613 where: short stacking energy: -671.668 Base-Backbone interact. energy: -2.339 local terms energy: -623.186230 where: bonds (distance) C4'-P energy: -107.220 bonds (distance) P-C4' energy: -106.409 flat angles C4'-P-C4' energy: -146.906 flat angles P-C4'-P energy: -73.915 tors. eta vs tors. theta energy: -188.736 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -2120.256065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.256065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.956575 (E_RNA) where: Base-Base interactions energy: -1524.935 where: short stacking energy: -609.889 Base-Backbone interact. energy: -1.007 local terms energy: -602.014814 where: bonds (distance) C4'-P energy: -119.479 bonds (distance) P-C4' energy: -90.681 flat angles C4'-P-C4' energy: -126.209 flat angles P-C4'-P energy: -83.066 tors. eta vs tors. theta energy: -182.580 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -2037.016177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.016177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.641875 (E_RNA) where: Base-Base interactions energy: -1492.062 where: short stacking energy: -600.617 Base-Backbone interact. energy: -4.125 local terms energy: -547.455232 where: bonds (distance) C4'-P energy: -99.078 bonds (distance) P-C4' energy: -82.501 flat angles C4'-P-C4' energy: -126.971 flat angles P-C4'-P energy: -75.684 tors. eta vs tors. theta energy: -163.222 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2574.293330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.293330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.722014 (E_RNA) where: Base-Base interactions energy: -1834.808 where: short stacking energy: -758.207 Base-Backbone interact. energy: -4.338 local terms energy: -738.575996 where: bonds (distance) C4'-P energy: -131.768 bonds (distance) P-C4' energy: -134.797 flat angles C4'-P-C4' energy: -148.359 flat angles P-C4'-P energy: -102.446 tors. eta vs tors. theta energy: -221.205 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2539.825856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.825856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.351766 (E_RNA) where: Base-Base interactions energy: -1857.504 where: short stacking energy: -755.739 Base-Backbone interact. energy: -0.807 local terms energy: -683.040364 where: bonds (distance) C4'-P energy: -109.426 bonds (distance) P-C4' energy: -119.748 flat angles C4'-P-C4' energy: -149.294 flat angles P-C4'-P energy: -92.589 tors. eta vs tors. theta energy: -211.984 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2473.666637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.666637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.421462 (E_RNA) where: Base-Base interactions energy: -1757.907 where: short stacking energy: -719.390 Base-Backbone interact. energy: -2.874 local terms energy: -720.639634 where: bonds (distance) C4'-P energy: -132.536 bonds (distance) P-C4' energy: -129.695 flat angles C4'-P-C4' energy: -141.567 flat angles P-C4'-P energy: -108.116 tors. eta vs tors. theta energy: -208.726 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2420.954956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.954956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.275789 (E_RNA) where: Base-Base interactions energy: -1736.155 where: short stacking energy: -714.444 Base-Backbone interact. energy: -2.749 local terms energy: -683.372033 where: bonds (distance) C4'-P energy: -117.141 bonds (distance) P-C4' energy: -108.579 flat angles C4'-P-C4' energy: -156.508 flat angles P-C4'-P energy: -92.022 tors. eta vs tors. theta energy: -209.121 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2349.245164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.245164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.846347 (E_RNA) where: Base-Base interactions energy: -1673.557 where: short stacking energy: -678.613 Base-Backbone interact. energy: -2.739 local terms energy: -681.550102 where: bonds (distance) C4'-P energy: -110.461 bonds (distance) P-C4' energy: -133.156 flat angles C4'-P-C4' energy: -138.088 flat angles P-C4'-P energy: -93.043 tors. eta vs tors. theta energy: -206.802 Dist. restrs. and SS energy: 8.601 (S_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: 374 Temperature: 1.150000 Total energy: -2289.239221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.239221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.116056 (E_RNA) where: Base-Base interactions energy: -1641.850 where: short stacking energy: -667.765 Base-Backbone interact. energy: -1.000 local terms energy: -654.266185 where: bonds (distance) C4'-P energy: -117.308 bonds (distance) P-C4' energy: -121.481 flat angles C4'-P-C4' energy: -130.036 flat angles P-C4'-P energy: -78.550 tors. eta vs tors. theta energy: -206.892 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: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2197.068634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.068634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.667566 (E_RNA) where: Base-Base interactions energy: -1598.368 where: short stacking energy: -661.226 Base-Backbone interact. energy: 0.916 local terms energy: -602.216259 where: bonds (distance) C4'-P energy: -99.498 bonds (distance) P-C4' energy: -114.318 flat angles C4'-P-C4' energy: -130.254 flat angles P-C4'-P energy: -75.374 tors. eta vs tors. theta energy: -182.773 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: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -2174.441780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.441780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.777790 (E_RNA) where: Base-Base interactions energy: -1616.661 where: short stacking energy: -652.148 Base-Backbone interact. energy: 1.233 local terms energy: -564.350367 where: bonds (distance) C4'-P energy: -95.946 bonds (distance) P-C4' energy: -93.840 flat angles C4'-P-C4' energy: -120.825 flat angles P-C4'-P energy: -73.874 tors. eta vs tors. theta energy: -179.866 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -2163.062122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.062122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.555851 (E_RNA) where: Base-Base interactions energy: -1602.988 where: short stacking energy: -673.862 Base-Backbone interact. energy: 2.851 local terms energy: -567.418932 where: bonds (distance) C4'-P energy: -94.270 bonds (distance) P-C4' energy: -84.249 flat angles C4'-P-C4' energy: -123.565 flat angles P-C4'-P energy: -71.179 tors. eta vs tors. theta energy: -194.155 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -2037.434405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.434405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.473157 (E_RNA) where: Base-Base interactions energy: -1461.142 where: short stacking energy: -589.019 Base-Backbone interact. energy: -1.794 local terms energy: -578.537202 where: bonds (distance) C4'-P energy: -96.951 bonds (distance) P-C4' energy: -104.121 flat angles C4'-P-C4' energy: -113.069 flat angles P-C4'-P energy: -90.580 tors. eta vs tors. theta energy: -173.816 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: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2585.775593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.775593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.892732 (E_RNA) where: Base-Base interactions energy: -1857.906 where: short stacking energy: -755.222 Base-Backbone interact. energy: -1.018 local terms energy: -729.969132 where: bonds (distance) C4'-P energy: -123.485 bonds (distance) P-C4' energy: -127.345 flat angles C4'-P-C4' energy: -151.785 flat angles P-C4'-P energy: -106.326 tors. eta vs tors. theta energy: -221.029 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: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2544.464683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.464683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.169644 (E_RNA) where: Base-Base interactions energy: -1834.209 where: short stacking energy: -735.564 Base-Backbone interact. energy: -1.283 local terms energy: -710.677321 where: bonds (distance) C4'-P energy: -103.027 bonds (distance) P-C4' energy: -125.436 flat angles C4'-P-C4' energy: -154.577 flat angles P-C4'-P energy: -109.833 tors. eta vs tors. theta energy: -217.804 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2467.661250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.661250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.614143 (E_RNA) where: Base-Base interactions energy: -1751.800 where: short stacking energy: -742.613 Base-Backbone interact. energy: -2.644 local terms energy: -721.170301 where: bonds (distance) C4'-P energy: -125.428 bonds (distance) P-C4' energy: -127.786 flat angles C4'-P-C4' energy: -147.926 flat angles P-C4'-P energy: -104.237 tors. eta vs tors. theta energy: -215.794 Dist. restrs. and SS energy: 7.953 (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: 375 Temperature: 1.050000 Total energy: -2425.296914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.296914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.498398 (E_RNA) where: Base-Base interactions energy: -1715.547 where: short stacking energy: -719.021 Base-Backbone interact. energy: -0.233 local terms energy: -714.718883 where: bonds (distance) C4'-P energy: -125.584 bonds (distance) P-C4' energy: -131.574 flat angles C4'-P-C4' energy: -143.734 flat angles P-C4'-P energy: -106.333 tors. eta vs tors. theta energy: -207.494 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: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2342.744979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.744979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.200044 (E_RNA) where: Base-Base interactions energy: -1675.747 where: short stacking energy: -693.173 Base-Backbone interact. energy: -2.920 local terms energy: -672.533742 where: bonds (distance) C4'-P energy: -112.461 bonds (distance) P-C4' energy: -126.427 flat angles C4'-P-C4' energy: -143.397 flat angles P-C4'-P energy: -89.206 tors. eta vs tors. theta energy: -201.044 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: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2317.643396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.643396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.184585 (E_RNA) where: Base-Base interactions energy: -1673.959 where: short stacking energy: -686.021 Base-Backbone interact. energy: -0.931 local terms energy: -651.295014 where: bonds (distance) C4'-P energy: -101.454 bonds (distance) P-C4' energy: -123.772 flat angles C4'-P-C4' energy: -123.775 flat angles P-C4'-P energy: -99.138 tors. eta vs tors. theta energy: -203.155 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: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2197.721760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.721760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.233344 (E_RNA) where: Base-Base interactions energy: -1598.781 where: short stacking energy: -632.545 Base-Backbone interact. energy: -1.088 local terms energy: -600.364845 where: bonds (distance) C4'-P energy: -99.758 bonds (distance) P-C4' energy: -94.366 flat angles C4'-P-C4' energy: -149.624 flat angles P-C4'-P energy: -88.829 tors. eta vs tors. theta energy: -167.789 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -2168.545123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.545123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.772285 (E_RNA) where: Base-Base interactions energy: -1573.281 where: short stacking energy: -624.907 Base-Backbone interact. energy: -2.527 local terms energy: -596.963718 where: bonds (distance) C4'-P energy: -96.877 bonds (distance) P-C4' energy: -92.347 flat angles C4'-P-C4' energy: -130.578 flat angles P-C4'-P energy: -81.377 tors. eta vs tors. theta energy: -195.785 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -2133.796374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.796374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.429156 (E_RNA) where: Base-Base interactions energy: -1542.872 where: short stacking energy: -617.579 Base-Backbone interact. energy: -2.057 local terms energy: -595.500235 where: bonds (distance) C4'-P energy: -102.898 bonds (distance) P-C4' energy: -97.444 flat angles C4'-P-C4' energy: -128.044 flat angles P-C4'-P energy: -85.188 tors. eta vs tors. theta energy: -181.926 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -2026.576710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.576710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.543754 (E_RNA) where: Base-Base interactions energy: -1461.196 where: short stacking energy: -589.352 Base-Backbone interact. energy: -1.133 local terms energy: -571.215264 where: bonds (distance) C4'-P energy: -96.215 bonds (distance) P-C4' energy: -111.934 flat angles C4'-P-C4' energy: -116.696 flat angles P-C4'-P energy: -76.529 tors. eta vs tors. theta energy: -169.842 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2572.959663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.959663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.510667 (E_RNA) where: Base-Base interactions energy: -1837.234 where: short stacking energy: -758.852 Base-Backbone interact. energy: -1.930 local terms energy: -736.346370 where: bonds (distance) C4'-P energy: -128.487 bonds (distance) P-C4' energy: -129.113 flat angles C4'-P-C4' energy: -146.709 flat angles P-C4'-P energy: -117.467 tors. eta vs tors. theta energy: -214.571 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2539.375163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.375163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.919997 (E_RNA) where: Base-Base interactions energy: -1811.804 where: short stacking energy: -748.743 Base-Backbone interact. energy: 0.703 local terms energy: -732.818859 where: bonds (distance) C4'-P energy: -126.255 bonds (distance) P-C4' energy: -127.779 flat angles C4'-P-C4' energy: -156.493 flat angles P-C4'-P energy: -106.358 tors. eta vs tors. theta energy: -215.934 Dist. restrs. and SS energy: 4.545 (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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2485.048122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.048122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.655017 (E_RNA) where: Base-Base interactions energy: -1789.658 where: short stacking energy: -727.539 Base-Backbone interact. energy: -3.313 local terms energy: -699.684184 where: bonds (distance) C4'-P energy: -135.115 bonds (distance) P-C4' energy: -112.965 flat angles C4'-P-C4' energy: -149.226 flat angles P-C4'-P energy: -89.688 tors. eta vs tors. theta energy: -212.690 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2416.426595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.426595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.044326 (E_RNA) where: Base-Base interactions energy: -1719.117 where: short stacking energy: -721.203 Base-Backbone interact. energy: -3.954 local terms energy: -695.973424 where: bonds (distance) C4'-P energy: -114.858 bonds (distance) P-C4' energy: -113.746 flat angles C4'-P-C4' energy: -153.955 flat angles P-C4'-P energy: -93.901 tors. eta vs tors. theta energy: -219.513 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2373.001795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.001795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.102881 (E_RNA) where: Base-Base interactions energy: -1708.560 where: short stacking energy: -682.006 Base-Backbone interact. energy: 1.936 local terms energy: -672.479343 where: bonds (distance) C4'-P energy: -120.209 bonds (distance) P-C4' energy: -123.339 flat angles C4'-P-C4' energy: -144.051 flat angles P-C4'-P energy: -97.883 tors. eta vs tors. theta energy: -186.998 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2321.829995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.829995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.423627 (E_RNA) where: Base-Base interactions energy: -1685.940 where: short stacking energy: -694.420 Base-Backbone interact. energy: -1.799 local terms energy: -642.685003 where: bonds (distance) C4'-P energy: -108.239 bonds (distance) P-C4' energy: -103.771 flat angles C4'-P-C4' energy: -143.249 flat angles P-C4'-P energy: -87.569 tors. eta vs tors. theta energy: -199.857 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2260.111680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.111680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.534261 (E_RNA) where: Base-Base interactions energy: -1621.309 where: short stacking energy: -642.876 Base-Backbone interact. energy: -2.498 local terms energy: -639.726587 where: bonds (distance) C4'-P energy: -129.885 bonds (distance) P-C4' energy: -124.066 flat angles C4'-P-C4' energy: -128.962 flat angles P-C4'-P energy: -82.334 tors. eta vs tors. theta energy: -174.481 Dist. restrs. and SS energy: 3.423 (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: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -2174.572440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.572440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.103183 (E_RNA) where: Base-Base interactions energy: -1557.538 where: short stacking energy: -634.328 Base-Backbone interact. energy: 1.819 local terms energy: -624.384203 where: bonds (distance) C4'-P energy: -105.039 bonds (distance) P-C4' energy: -108.322 flat angles C4'-P-C4' energy: -140.050 flat angles P-C4'-P energy: -93.422 tors. eta vs tors. theta energy: -177.550 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -2101.755598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.755598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.214686 (E_RNA) where: Base-Base interactions energy: -1498.989 where: short stacking energy: -615.137 Base-Backbone interact. energy: 0.584 local terms energy: -607.809495 where: bonds (distance) C4'-P energy: -92.953 bonds (distance) P-C4' energy: -115.361 flat angles C4'-P-C4' energy: -136.914 flat angles P-C4'-P energy: -90.769 tors. eta vs tors. theta energy: -171.812 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -2051.425879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.425879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.696844 (E_RNA) where: Base-Base interactions energy: -1483.681 where: short stacking energy: -611.470 Base-Backbone interact. energy: -1.396 local terms energy: -570.619658 where: bonds (distance) C4'-P energy: -111.984 bonds (distance) P-C4' energy: -82.554 flat angles C4'-P-C4' energy: -129.137 flat angles P-C4'-P energy: -75.254 tors. eta vs tors. theta energy: -171.690 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: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2567.639310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.639310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.101572 (E_RNA) where: Base-Base interactions energy: -1819.982 where: short stacking energy: -760.972 Base-Backbone interact. energy: -2.441 local terms energy: -749.678833 where: bonds (distance) C4'-P energy: -136.024 bonds (distance) P-C4' energy: -143.488 flat angles C4'-P-C4' energy: -147.116 flat angles P-C4'-P energy: -101.238 tors. eta vs tors. theta energy: -221.813 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: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2527.556688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.556688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.966385 (E_RNA) where: Base-Base interactions energy: -1793.710 where: short stacking energy: -748.609 Base-Backbone interact. energy: -0.901 local terms energy: -738.355909 where: bonds (distance) C4'-P energy: -126.345 bonds (distance) P-C4' energy: -136.421 flat angles C4'-P-C4' energy: -153.262 flat angles P-C4'-P energy: -110.340 tors. eta vs tors. theta energy: -211.988 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2472.178132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.178132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.720105 (E_RNA) where: Base-Base interactions energy: -1782.223 where: short stacking energy: -717.692 Base-Backbone interact. energy: -0.781 local terms energy: -693.716261 where: bonds (distance) C4'-P energy: -109.280 bonds (distance) P-C4' energy: -129.010 flat angles C4'-P-C4' energy: -146.032 flat angles P-C4'-P energy: -89.522 tors. eta vs tors. theta energy: -219.873 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2448.754019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.754019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.566903 (E_RNA) where: Base-Base interactions energy: -1743.042 where: short stacking energy: -724.601 Base-Backbone interact. energy: 0.127 local terms energy: -708.652558 where: bonds (distance) C4'-P energy: -120.150 bonds (distance) P-C4' energy: -127.780 flat angles C4'-P-C4' energy: -143.926 flat angles P-C4'-P energy: -97.422 tors. eta vs tors. theta energy: -219.375 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: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2354.453316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.453316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.139259 (E_RNA) where: Base-Base interactions energy: -1681.880 where: short stacking energy: -696.576 Base-Backbone interact. energy: 0.133 local terms energy: -678.391563 where: bonds (distance) C4'-P energy: -110.624 bonds (distance) P-C4' energy: -112.922 flat angles C4'-P-C4' energy: -155.625 flat angles P-C4'-P energy: -99.636 tors. eta vs tors. theta energy: -199.585 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2334.193537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.193537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.514990 (E_RNA) where: Base-Base interactions energy: -1695.010 where: short stacking energy: -678.715 Base-Backbone interact. energy: -1.448 local terms energy: -646.056584 where: bonds (distance) C4'-P energy: -102.770 bonds (distance) P-C4' energy: -130.062 flat angles C4'-P-C4' energy: -129.046 flat angles P-C4'-P energy: -82.181 tors. eta vs tors. theta energy: -201.998 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2254.541329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.541329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.219129 (E_RNA) where: Base-Base interactions energy: -1623.758 where: short stacking energy: -667.036 Base-Backbone interact. energy: -2.582 local terms energy: -630.878707 where: bonds (distance) C4'-P energy: -100.667 bonds (distance) P-C4' energy: -120.721 flat angles C4'-P-C4' energy: -137.353 flat angles P-C4'-P energy: -90.602 tors. eta vs tors. theta energy: -181.537 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -2164.026002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.026002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.789735 (E_RNA) where: Base-Base interactions energy: -1571.238 where: short stacking energy: -639.401 Base-Backbone interact. energy: 0.357 local terms energy: -597.909274 where: bonds (distance) C4'-P energy: -97.172 bonds (distance) P-C4' energy: -112.188 flat angles C4'-P-C4' energy: -126.560 flat angles P-C4'-P energy: -77.277 tors. eta vs tors. theta energy: -184.712 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -2093.553662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.553662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.789237 (E_RNA) where: Base-Base interactions energy: -1537.506 where: short stacking energy: -625.698 Base-Backbone interact. energy: 0.456 local terms energy: -562.738859 where: bonds (distance) C4'-P energy: -110.709 bonds (distance) P-C4' energy: -88.354 flat angles C4'-P-C4' energy: -121.236 flat angles P-C4'-P energy: -79.693 tors. eta vs tors. theta energy: -162.747 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -2088.219624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.219624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.909775 (E_RNA) where: Base-Base interactions energy: -1512.983 where: short stacking energy: -616.204 Base-Backbone interact. energy: -1.280 local terms energy: -578.647072 where: bonds (distance) C4'-P energy: -96.037 bonds (distance) P-C4' energy: -93.293 flat angles C4'-P-C4' energy: -127.346 flat angles P-C4'-P energy: -79.554 tors. eta vs tors. theta energy: -182.417 Dist. restrs. and SS energy: 4.690 (S_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: 378 Temperature: 0.900000 Total energy: -2566.454928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.454928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.695040 (E_RNA) where: Base-Base interactions energy: -1827.062 where: short stacking energy: -757.758 Base-Backbone interact. energy: -4.064 local terms energy: -738.569107 where: bonds (distance) C4'-P energy: -125.658 bonds (distance) P-C4' energy: -128.583 flat angles C4'-P-C4' energy: -156.418 flat angles P-C4'-P energy: -109.808 tors. eta vs tors. theta energy: -218.101 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2522.208460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.208460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.522774 (E_RNA) where: Base-Base interactions energy: -1802.200 where: short stacking energy: -758.778 Base-Backbone interact. energy: -0.890 local terms energy: -727.432312 where: bonds (distance) C4'-P energy: -134.907 bonds (distance) P-C4' energy: -141.074 flat angles C4'-P-C4' energy: -152.070 flat angles P-C4'-P energy: -86.315 tors. eta vs tors. theta energy: -213.066 Dist. restrs. and SS energy: 8.314 (S_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: 378 Temperature: 1.000000 Total energy: -2491.395490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.395490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.632874 (E_RNA) where: Base-Base interactions energy: -1797.894 where: short stacking energy: -733.669 Base-Backbone interact. energy: 0.343 local terms energy: -698.081973 where: bonds (distance) C4'-P energy: -123.590 bonds (distance) P-C4' energy: -111.159 flat angles C4'-P-C4' energy: -148.877 flat angles P-C4'-P energy: -103.776 tors. eta vs tors. theta energy: -210.680 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2443.649390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.649390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.552658 (E_RNA) where: Base-Base interactions energy: -1750.800 where: short stacking energy: -746.019 Base-Backbone interact. energy: -1.425 local terms energy: -694.327483 where: bonds (distance) C4'-P energy: -116.781 bonds (distance) P-C4' energy: -121.182 flat angles C4'-P-C4' energy: -144.651 flat angles P-C4'-P energy: -99.803 tors. eta vs tors. theta energy: -211.909 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: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2338.327764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.327764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.666767 (E_RNA) where: Base-Base interactions energy: -1678.619 where: short stacking energy: -687.954 Base-Backbone interact. energy: -2.593 local terms energy: -662.454673 where: bonds (distance) C4'-P energy: -114.200 bonds (distance) P-C4' energy: -119.328 flat angles C4'-P-C4' energy: -143.705 flat angles P-C4'-P energy: -94.643 tors. eta vs tors. theta energy: -190.579 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2301.866831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.866831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.831644 (E_RNA) where: Base-Base interactions energy: -1663.992 where: short stacking energy: -690.090 Base-Backbone interact. energy: -2.732 local terms energy: -642.107649 where: bonds (distance) C4'-P energy: -109.767 bonds (distance) P-C4' energy: -102.785 flat angles C4'-P-C4' energy: -134.746 flat angles P-C4'-P energy: -93.103 tors. eta vs tors. theta energy: -201.707 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2259.023894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.023894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.653285 (E_RNA) where: Base-Base interactions energy: -1606.382 where: short stacking energy: -661.218 Base-Backbone interact. energy: -2.073 local terms energy: -655.198018 where: bonds (distance) C4'-P energy: -127.365 bonds (distance) P-C4' energy: -107.197 flat angles C4'-P-C4' energy: -132.573 flat angles P-C4'-P energy: -94.075 tors. eta vs tors. theta energy: -193.988 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -2172.871683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.871683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.648120 (E_RNA) where: Base-Base interactions energy: -1601.451 where: short stacking energy: -630.515 Base-Backbone interact. energy: 7.213 local terms energy: -582.409521 where: bonds (distance) C4'-P energy: -103.430 bonds (distance) P-C4' energy: -105.899 flat angles C4'-P-C4' energy: -121.696 flat angles P-C4'-P energy: -73.322 tors. eta vs tors. theta energy: -178.062 Dist. restrs. and SS energy: 3.776 (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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -2096.872391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.872391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.038136 (E_RNA) where: Base-Base interactions energy: -1510.378 where: short stacking energy: -636.103 Base-Backbone interact. energy: -1.654 local terms energy: -593.005842 where: bonds (distance) C4'-P energy: -113.346 bonds (distance) P-C4' energy: -92.109 flat angles C4'-P-C4' energy: -120.856 flat angles P-C4'-P energy: -79.356 tors. eta vs tors. theta energy: -187.339 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -2103.250358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.250358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.091838 (E_RNA) where: Base-Base interactions energy: -1533.627 where: short stacking energy: -608.203 Base-Backbone interact. energy: -2.280 local terms energy: -572.184684 where: bonds (distance) C4'-P energy: -96.374 bonds (distance) P-C4' energy: -111.943 flat angles C4'-P-C4' energy: -117.544 flat angles P-C4'-P energy: -66.589 tors. eta vs tors. theta energy: -179.735 Dist. restrs. and SS energy: 4.841 (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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2573.067186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.067186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.698647 (E_RNA) where: Base-Base interactions energy: -1834.312 where: short stacking energy: -766.236 Base-Backbone interact. energy: -2.706 local terms energy: -737.680783 where: bonds (distance) C4'-P energy: -130.279 bonds (distance) P-C4' energy: -131.279 flat angles C4'-P-C4' energy: -155.369 flat angles P-C4'-P energy: -104.453 tors. eta vs tors. theta energy: -216.302 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2518.428039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.428039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.231384 (E_RNA) where: Base-Base interactions energy: -1785.845 where: short stacking energy: -723.167 Base-Backbone interact. energy: -3.668 local terms energy: -735.717630 where: bonds (distance) C4'-P energy: -128.169 bonds (distance) P-C4' energy: -126.175 flat angles C4'-P-C4' energy: -146.864 flat angles P-C4'-P energy: -109.394 tors. eta vs tors. theta energy: -225.115 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2506.873689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.873689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.052583 (E_RNA) where: Base-Base interactions energy: -1806.829 where: short stacking energy: -724.739 Base-Backbone interact. energy: -3.357 local terms energy: -698.866424 where: bonds (distance) C4'-P energy: -123.818 bonds (distance) P-C4' energy: -122.206 flat angles C4'-P-C4' energy: -136.384 flat angles P-C4'-P energy: -102.816 tors. eta vs tors. theta energy: -213.641 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2407.723975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.723975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.974177 (E_RNA) where: Base-Base interactions energy: -1703.459 where: short stacking energy: -695.599 Base-Backbone interact. energy: 0.808 local terms energy: -710.323513 where: bonds (distance) C4'-P energy: -130.601 bonds (distance) P-C4' energy: -132.554 flat angles C4'-P-C4' energy: -139.251 flat angles P-C4'-P energy: -100.771 tors. eta vs tors. theta energy: -207.147 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2345.407518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.407518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.951110 (E_RNA) where: Base-Base interactions energy: -1723.435 where: short stacking energy: -683.281 Base-Backbone interact. energy: 1.263 local terms energy: -629.778322 where: bonds (distance) C4'-P energy: -110.385 bonds (distance) P-C4' energy: -103.002 flat angles C4'-P-C4' energy: -129.515 flat angles P-C4'-P energy: -93.744 tors. eta vs tors. theta energy: -193.131 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: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2289.488042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.488042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.109785 (E_RNA) where: Base-Base interactions energy: -1647.241 where: short stacking energy: -684.944 Base-Backbone interact. energy: -2.880 local terms energy: -649.988914 where: bonds (distance) C4'-P energy: -115.146 bonds (distance) P-C4' energy: -116.958 flat angles C4'-P-C4' energy: -133.329 flat angles P-C4'-P energy: -84.960 tors. eta vs tors. theta energy: -199.596 Dist. restrs. and SS energy: 10.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2241.190573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.190573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.540492 (E_RNA) where: Base-Base interactions energy: -1640.446 where: short stacking energy: -668.478 Base-Backbone interact. energy: -3.739 local terms energy: -600.355430 where: bonds (distance) C4'-P energy: -102.047 bonds (distance) P-C4' energy: -99.013 flat angles C4'-P-C4' energy: -125.343 flat angles P-C4'-P energy: -88.968 tors. eta vs tors. theta energy: -184.985 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: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -2131.339591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.339591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.930120 (E_RNA) where: Base-Base interactions energy: -1545.191 where: short stacking energy: -632.003 Base-Backbone interact. energy: 0.639 local terms energy: -594.378351 where: bonds (distance) C4'-P energy: -111.199 bonds (distance) P-C4' energy: -87.001 flat angles C4'-P-C4' energy: -139.435 flat angles P-C4'-P energy: -66.435 tors. eta vs tors. theta energy: -190.308 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: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -2127.648125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.648125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.893629 (E_RNA) where: Base-Base interactions energy: -1532.845 where: short stacking energy: -625.186 Base-Backbone interact. energy: -1.510 local terms energy: -599.537892 where: bonds (distance) C4'-P energy: -118.301 bonds (distance) P-C4' energy: -95.365 flat angles C4'-P-C4' energy: -123.418 flat angles P-C4'-P energy: -84.200 tors. eta vs tors. theta energy: -178.254 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -2060.890677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.890677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.203960 (E_RNA) where: Base-Base interactions energy: -1500.882 where: short stacking energy: -609.864 Base-Backbone interact. energy: -1.828 local terms energy: -565.493461 where: bonds (distance) C4'-P energy: -83.480 bonds (distance) P-C4' energy: -106.586 flat angles C4'-P-C4' energy: -106.900 flat angles P-C4'-P energy: -84.875 tors. eta vs tors. theta energy: -183.653 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2577.184543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.184543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.848480 (E_RNA) where: Base-Base interactions energy: -1846.273 where: short stacking energy: -753.237 Base-Backbone interact. energy: -4.356 local terms energy: -729.219457 where: bonds (distance) C4'-P energy: -127.004 bonds (distance) P-C4' energy: -132.241 flat angles C4'-P-C4' energy: -149.226 flat angles P-C4'-P energy: -103.512 tors. eta vs tors. theta energy: -217.236 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: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2521.278807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.278807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.004834 (E_RNA) where: Base-Base interactions energy: -1780.185 where: short stacking energy: -724.937 Base-Backbone interact. energy: -1.390 local terms energy: -746.430610 where: bonds (distance) C4'-P energy: -131.991 bonds (distance) P-C4' energy: -128.743 flat angles C4'-P-C4' energy: -152.004 flat angles P-C4'-P energy: -122.075 tors. eta vs tors. theta energy: -211.618 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2487.967636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.967636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.247737 (E_RNA) where: Base-Base interactions energy: -1788.927 where: short stacking energy: -727.006 Base-Backbone interact. energy: -0.870 local terms energy: -701.451477 where: bonds (distance) C4'-P energy: -116.448 bonds (distance) P-C4' energy: -117.903 flat angles C4'-P-C4' energy: -140.154 flat angles P-C4'-P energy: -112.528 tors. eta vs tors. theta energy: -214.420 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2403.717472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.717472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.140192 (E_RNA) where: Base-Base interactions energy: -1711.449 where: short stacking energy: -704.518 Base-Backbone interact. energy: 1.874 local terms energy: -698.566112 where: bonds (distance) C4'-P energy: -116.298 bonds (distance) P-C4' energy: -125.923 flat angles C4'-P-C4' energy: -149.443 flat angles P-C4'-P energy: -95.279 tors. eta vs tors. theta energy: -211.623 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: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2362.420913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.420913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.308124 (E_RNA) where: Base-Base interactions energy: -1694.217 where: short stacking energy: -703.940 Base-Backbone interact. energy: -0.292 local terms energy: -673.798740 where: bonds (distance) C4'-P energy: -114.849 bonds (distance) P-C4' energy: -117.376 flat angles C4'-P-C4' energy: -150.801 flat angles P-C4'-P energy: -85.637 tors. eta vs tors. theta energy: -205.135 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2304.317101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.317101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.920328 (E_RNA) where: Base-Base interactions energy: -1666.069 where: short stacking energy: -647.163 Base-Backbone interact. energy: -3.439 local terms energy: -639.412648 where: bonds (distance) C4'-P energy: -97.130 bonds (distance) P-C4' energy: -123.242 flat angles C4'-P-C4' energy: -126.919 flat angles P-C4'-P energy: -98.219 tors. eta vs tors. theta energy: -193.903 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: 380 Temperature: 1.200000 Total energy: -2239.890366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.890366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.560587 (E_RNA) where: Base-Base interactions energy: -1569.436 where: short stacking energy: -650.325 Base-Backbone interact. energy: -1.886 local terms energy: -672.238125 where: bonds (distance) C4'-P energy: -114.726 bonds (distance) P-C4' energy: -117.814 flat angles C4'-P-C4' energy: -152.678 flat angles P-C4'-P energy: -89.766 tors. eta vs tors. theta energy: -197.254 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: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -2141.491671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.491671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.475224 (E_RNA) where: Base-Base interactions energy: -1552.650 where: short stacking energy: -637.447 Base-Backbone interact. energy: 1.985 local terms energy: -593.809426 where: bonds (distance) C4'-P energy: -118.177 bonds (distance) P-C4' energy: -89.270 flat angles C4'-P-C4' energy: -127.874 flat angles P-C4'-P energy: -76.145 tors. eta vs tors. theta energy: -182.344 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -2120.378851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.378851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.010216 (E_RNA) where: Base-Base interactions energy: -1536.498 where: short stacking energy: -616.750 Base-Backbone interact. energy: 5.974 local terms energy: -595.486022 where: bonds (distance) C4'-P energy: -106.148 bonds (distance) P-C4' energy: -107.897 flat angles C4'-P-C4' energy: -118.013 flat angles P-C4'-P energy: -84.352 tors. eta vs tors. theta energy: -179.076 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -2026.071592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.071592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.517774 (E_RNA) where: Base-Base interactions energy: -1479.370 where: short stacking energy: -592.918 Base-Backbone interact. energy: -0.672 local terms energy: -550.475322 where: bonds (distance) C4'-P energy: -84.363 bonds (distance) P-C4' energy: -96.218 flat angles C4'-P-C4' energy: -122.306 flat angles P-C4'-P energy: -79.601 tors. eta vs tors. theta energy: -167.987 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: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2583.775226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.775226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.688725 (E_RNA) where: Base-Base interactions energy: -1851.238 where: short stacking energy: -766.159 Base-Backbone interact. energy: 1.495 local terms energy: -737.944864 where: bonds (distance) C4'-P energy: -125.093 bonds (distance) P-C4' energy: -125.363 flat angles C4'-P-C4' energy: -158.424 flat angles P-C4'-P energy: -114.161 tors. eta vs tors. theta energy: -214.904 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: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2519.801932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.801932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.455438 (E_RNA) where: Base-Base interactions energy: -1808.383 where: short stacking energy: -737.128 Base-Backbone interact. energy: -1.671 local terms energy: -718.401042 where: bonds (distance) C4'-P energy: -138.966 bonds (distance) P-C4' energy: -131.428 flat angles C4'-P-C4' energy: -142.557 flat angles P-C4'-P energy: -90.362 tors. eta vs tors. theta energy: -215.087 Dist. restrs. and SS energy: 8.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2486.201740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.201740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.424126 (E_RNA) where: Base-Base interactions energy: -1792.308 where: short stacking energy: -744.919 Base-Backbone interact. energy: -2.774 local terms energy: -694.342141 where: bonds (distance) C4'-P energy: -125.572 bonds (distance) P-C4' energy: -101.124 flat angles C4'-P-C4' energy: -148.775 flat angles P-C4'-P energy: -105.698 tors. eta vs tors. theta energy: -213.173 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: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2415.232759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.232759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.197459 (E_RNA) where: Base-Base interactions energy: -1730.039 where: short stacking energy: -710.281 Base-Backbone interact. energy: -2.783 local terms energy: -687.374556 where: bonds (distance) C4'-P energy: -123.839 bonds (distance) P-C4' energy: -110.431 flat angles C4'-P-C4' energy: -138.264 flat angles P-C4'-P energy: -98.953 tors. eta vs tors. theta energy: -215.887 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: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2313.127205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.127205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.925736 (E_RNA) where: Base-Base interactions energy: -1667.528 where: short stacking energy: -665.462 Base-Backbone interact. energy: -4.356 local terms energy: -645.042198 where: bonds (distance) C4'-P energy: -116.216 bonds (distance) P-C4' energy: -108.385 flat angles C4'-P-C4' energy: -139.234 flat angles P-C4'-P energy: -93.427 tors. eta vs tors. theta energy: -187.779 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: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2302.615557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.615557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.222966 (E_RNA) where: Base-Base interactions energy: -1631.255 where: short stacking energy: -674.069 Base-Backbone interact. energy: -2.836 local terms energy: -672.131972 where: bonds (distance) C4'-P energy: -117.596 bonds (distance) P-C4' energy: -116.415 flat angles C4'-P-C4' energy: -146.528 flat angles P-C4'-P energy: -98.350 tors. eta vs tors. theta energy: -193.243 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2292.250808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.250808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.965361 (E_RNA) where: Base-Base interactions energy: -1659.575 where: short stacking energy: -703.429 Base-Backbone interact. energy: -0.347 local terms energy: -636.043535 where: bonds (distance) C4'-P energy: -123.411 bonds (distance) P-C4' energy: -102.141 flat angles C4'-P-C4' energy: -132.765 flat angles P-C4'-P energy: -81.078 tors. eta vs tors. theta energy: -196.649 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2159.080925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.080925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.925980 (E_RNA) where: Base-Base interactions energy: -1574.394 where: short stacking energy: -641.974 Base-Backbone interact. energy: -0.882 local terms energy: -589.650029 where: bonds (distance) C4'-P energy: -82.145 bonds (distance) P-C4' energy: -106.004 flat angles C4'-P-C4' energy: -134.809 flat angles P-C4'-P energy: -78.878 tors. eta vs tors. theta energy: -187.814 Dist. restrs. and SS energy: 5.845 (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: 381 Temperature: 1.300000 Total energy: -2122.190395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.190395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.478211 (E_RNA) where: Base-Base interactions energy: -1532.341 where: short stacking energy: -632.699 Base-Backbone interact. energy: -2.639 local terms energy: -590.498362 where: bonds (distance) C4'-P energy: -111.276 bonds (distance) P-C4' energy: -85.634 flat angles C4'-P-C4' energy: -137.936 flat angles P-C4'-P energy: -78.828 tors. eta vs tors. theta energy: -176.824 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -2056.991238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.991238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.455205 (E_RNA) where: Base-Base interactions energy: -1508.314 where: short stacking energy: -608.557 Base-Backbone interact. energy: -3.529 local terms energy: -550.612626 where: bonds (distance) C4'-P energy: -90.075 bonds (distance) P-C4' energy: -111.532 flat angles C4'-P-C4' energy: -125.652 flat angles P-C4'-P energy: -58.508 tors. eta vs tors. theta energy: -164.846 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2580.969249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.969249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.879903 (E_RNA) where: Base-Base interactions energy: -1852.627 where: short stacking energy: -764.332 Base-Backbone interact. energy: -3.929 local terms energy: -726.324091 where: bonds (distance) C4'-P energy: -114.150 bonds (distance) P-C4' energy: -130.929 flat angles C4'-P-C4' energy: -154.229 flat angles P-C4'-P energy: -101.788 tors. eta vs tors. theta energy: -225.229 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2504.838384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.838384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.875823 (E_RNA) where: Base-Base interactions energy: -1796.732 where: short stacking energy: -741.474 Base-Backbone interact. energy: -3.376 local terms energy: -712.768042 where: bonds (distance) C4'-P energy: -132.905 bonds (distance) P-C4' energy: -122.495 flat angles C4'-P-C4' energy: -151.069 flat angles P-C4'-P energy: -95.221 tors. eta vs tors. theta energy: -211.077 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: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2475.686001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.686001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.317045 (E_RNA) where: Base-Base interactions energy: -1791.195 where: short stacking energy: -721.935 Base-Backbone interact. energy: -1.183 local terms energy: -684.938671 where: bonds (distance) C4'-P energy: -124.274 bonds (distance) P-C4' energy: -116.656 flat angles C4'-P-C4' energy: -143.443 flat angles P-C4'-P energy: -85.899 tors. eta vs tors. theta energy: -214.667 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2413.851070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.851070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.367172 (E_RNA) where: Base-Base interactions energy: -1742.351 where: short stacking energy: -726.209 Base-Backbone interact. energy: -2.379 local terms energy: -672.636628 where: bonds (distance) C4'-P energy: -106.323 bonds (distance) P-C4' energy: -113.665 flat angles C4'-P-C4' energy: -155.583 flat angles P-C4'-P energy: -78.236 tors. eta vs tors. theta energy: -218.829 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2365.364380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.364380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.995512 (E_RNA) where: Base-Base interactions energy: -1713.280 where: short stacking energy: -690.603 Base-Backbone interact. energy: -0.829 local terms energy: -654.885818 where: bonds (distance) C4'-P energy: -115.960 bonds (distance) P-C4' energy: -113.238 flat angles C4'-P-C4' energy: -139.502 flat angles P-C4'-P energy: -90.768 tors. eta vs tors. theta energy: -195.418 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: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2278.151025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.151025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.506892 (E_RNA) where: Base-Base interactions energy: -1626.260 where: short stacking energy: -664.095 Base-Backbone interact. energy: -2.994 local terms energy: -651.253021 where: bonds (distance) C4'-P energy: -111.342 bonds (distance) P-C4' energy: -112.588 flat angles C4'-P-C4' energy: -144.696 flat angles P-C4'-P energy: -92.164 tors. eta vs tors. theta energy: -190.462 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: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -2260.938089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.938089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.807240 (E_RNA) where: Base-Base interactions energy: -1664.144 where: short stacking energy: -671.779 Base-Backbone interact. energy: -0.632 local terms energy: -611.031105 where: bonds (distance) C4'-P energy: -85.795 bonds (distance) P-C4' energy: -105.240 flat angles C4'-P-C4' energy: -139.079 flat angles P-C4'-P energy: -87.979 tors. eta vs tors. theta energy: -192.937 Dist. restrs. and SS energy: 14.869 (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: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2182.771078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.771078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.430438 (E_RNA) where: Base-Base interactions energy: -1605.136 where: short stacking energy: -656.029 Base-Backbone interact. energy: -1.152 local terms energy: -579.141999 where: bonds (distance) C4'-P energy: -100.071 bonds (distance) P-C4' energy: -89.428 flat angles C4'-P-C4' energy: -126.117 flat angles P-C4'-P energy: -76.644 tors. eta vs tors. theta energy: -186.881 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: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -2125.188687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.188687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.719788 (E_RNA) where: Base-Base interactions energy: -1533.495 where: short stacking energy: -622.862 Base-Backbone interact. energy: 4.163 local terms energy: -601.387516 where: bonds (distance) C4'-P energy: -97.020 bonds (distance) P-C4' energy: -123.236 flat angles C4'-P-C4' energy: -120.473 flat angles P-C4'-P energy: -83.678 tors. eta vs tors. theta energy: -176.980 Dist. restrs. and SS energy: 5.531 (S_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: 382 Temperature: 1.350000 Total energy: -2064.947480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.947480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.415108 (E_RNA) where: Base-Base interactions energy: -1490.261 where: short stacking energy: -609.940 Base-Backbone interact. energy: -0.747 local terms energy: -578.407000 where: bonds (distance) C4'-P energy: -115.175 bonds (distance) P-C4' energy: -79.998 flat angles C4'-P-C4' energy: -126.276 flat angles P-C4'-P energy: -84.138 tors. eta vs tors. theta energy: -172.820 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: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2590.846844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.846844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.386146 (E_RNA) where: Base-Base interactions energy: -1851.797 where: short stacking energy: -780.041 Base-Backbone interact. energy: -3.488 local terms energy: -738.101377 where: bonds (distance) C4'-P energy: -133.282 bonds (distance) P-C4' energy: -125.454 flat angles C4'-P-C4' energy: -161.367 flat angles P-C4'-P energy: -97.163 tors. eta vs tors. theta energy: -220.834 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2530.347923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.347923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.860786 (E_RNA) where: Base-Base interactions energy: -1831.188 where: short stacking energy: -759.205 Base-Backbone interact. energy: -2.908 local terms energy: -702.764916 where: bonds (distance) C4'-P energy: -115.556 bonds (distance) P-C4' energy: -123.540 flat angles C4'-P-C4' energy: -152.846 flat angles P-C4'-P energy: -89.123 tors. eta vs tors. theta energy: -221.699 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2487.414237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.414237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.369665 (E_RNA) where: Base-Base interactions energy: -1794.289 where: short stacking energy: -725.015 Base-Backbone interact. energy: 0.266 local terms energy: -696.346290 where: bonds (distance) C4'-P energy: -120.247 bonds (distance) P-C4' energy: -131.436 flat angles C4'-P-C4' energy: -139.380 flat angles P-C4'-P energy: -99.597 tors. eta vs tors. theta energy: -205.687 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2427.501638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.501638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.704534 (E_RNA) where: Base-Base interactions energy: -1721.591 where: short stacking energy: -738.271 Base-Backbone interact. energy: -1.328 local terms energy: -708.785923 where: bonds (distance) C4'-P energy: -124.820 bonds (distance) P-C4' energy: -100.733 flat angles C4'-P-C4' energy: -152.925 flat angles P-C4'-P energy: -107.061 tors. eta vs tors. theta energy: -223.247 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: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2340.899417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.899417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.486902 (E_RNA) where: Base-Base interactions energy: -1693.973 where: short stacking energy: -696.517 Base-Backbone interact. energy: -2.907 local terms energy: -647.607492 where: bonds (distance) C4'-P energy: -106.264 bonds (distance) P-C4' energy: -121.574 flat angles C4'-P-C4' energy: -145.569 flat angles P-C4'-P energy: -75.962 tors. eta vs tors. theta energy: -198.239 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2307.425858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.425858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.356953 (E_RNA) where: Base-Base interactions energy: -1646.330 where: short stacking energy: -678.539 Base-Backbone interact. energy: -1.031 local terms energy: -662.995865 where: bonds (distance) C4'-P energy: -118.279 bonds (distance) P-C4' energy: -122.064 flat angles C4'-P-C4' energy: -130.303 flat angles P-C4'-P energy: -94.573 tors. eta vs tors. theta energy: -197.776 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2287.271120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.271120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.383034 (E_RNA) where: Base-Base interactions energy: -1700.966 where: short stacking energy: -707.659 Base-Backbone interact. energy: 1.208 local terms energy: -591.625275 where: bonds (distance) C4'-P energy: -73.485 bonds (distance) P-C4' energy: -95.357 flat angles C4'-P-C4' energy: -138.755 flat angles P-C4'-P energy: -92.166 tors. eta vs tors. theta energy: -191.862 Dist. restrs. and SS energy: 4.112 (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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -2158.344922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.344922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.694724 (E_RNA) where: Base-Base interactions energy: -1585.261 where: short stacking energy: -654.726 Base-Backbone interact. energy: 1.462 local terms energy: -581.896091 where: bonds (distance) C4'-P energy: -100.195 bonds (distance) P-C4' energy: -104.580 flat angles C4'-P-C4' energy: -113.730 flat angles P-C4'-P energy: -75.069 tors. eta vs tors. theta energy: -188.322 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: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -2118.522355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.522355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.935606 (E_RNA) where: Base-Base interactions energy: -1532.745 where: short stacking energy: -637.880 Base-Backbone interact. energy: -1.798 local terms energy: -588.392526 where: bonds (distance) C4'-P energy: -107.092 bonds (distance) P-C4' energy: -105.755 flat angles C4'-P-C4' energy: -118.409 flat angles P-C4'-P energy: -84.527 tors. eta vs tors. theta energy: -172.609 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -2048.991194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.991194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.403306 (E_RNA) where: Base-Base interactions energy: -1493.818 where: short stacking energy: -595.178 Base-Backbone interact. energy: -2.357 local terms energy: -558.229058 where: bonds (distance) C4'-P energy: -112.433 bonds (distance) P-C4' energy: -83.912 flat angles C4'-P-C4' energy: -120.696 flat angles P-C4'-P energy: -76.653 tors. eta vs tors. theta energy: -164.535 Dist. restrs. and SS energy: 5.412 (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: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2579.669158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.669158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.996469 (E_RNA) where: Base-Base interactions energy: -1869.342 where: short stacking energy: -770.805 Base-Backbone interact. energy: -1.365 local terms energy: -710.290089 where: bonds (distance) C4'-P energy: -107.610 bonds (distance) P-C4' energy: -138.901 flat angles C4'-P-C4' energy: -153.206 flat angles P-C4'-P energy: -92.653 tors. eta vs tors. theta energy: -217.920 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2527.664384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.664384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.544721 (E_RNA) where: Base-Base interactions energy: -1810.242 where: short stacking energy: -750.970 Base-Backbone interact. energy: -3.227 local terms energy: -722.075536 where: bonds (distance) C4'-P energy: -129.332 bonds (distance) P-C4' energy: -132.009 flat angles C4'-P-C4' energy: -148.970 flat angles P-C4'-P energy: -95.738 tors. eta vs tors. theta energy: -216.027 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2474.746249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.746249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.187250 (E_RNA) where: Base-Base interactions energy: -1779.463 where: short stacking energy: -734.254 Base-Backbone interact. energy: -2.166 local terms energy: -694.558247 where: bonds (distance) C4'-P energy: -115.610 bonds (distance) P-C4' energy: -132.023 flat angles C4'-P-C4' energy: -147.736 flat angles P-C4'-P energy: -91.345 tors. eta vs tors. theta energy: -207.844 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2449.568297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.568297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.292430 (E_RNA) where: Base-Base interactions energy: -1770.661 where: short stacking energy: -745.315 Base-Backbone interact. energy: 1.530 local terms energy: -685.161155 where: bonds (distance) C4'-P energy: -116.096 bonds (distance) P-C4' energy: -124.334 flat angles C4'-P-C4' energy: -139.433 flat angles P-C4'-P energy: -89.746 tors. eta vs tors. theta energy: -215.552 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2368.746131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.746131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.603783 (E_RNA) where: Base-Base interactions energy: -1695.506 where: short stacking energy: -691.500 Base-Backbone interact. energy: -0.783 local terms energy: -677.313939 where: bonds (distance) C4'-P energy: -113.548 bonds (distance) P-C4' energy: -119.474 flat angles C4'-P-C4' energy: -151.714 flat angles P-C4'-P energy: -83.737 tors. eta vs tors. theta energy: -208.841 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: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2272.253859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.253859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.026755 (E_RNA) where: Base-Base interactions energy: -1626.798 where: short stacking energy: -680.246 Base-Backbone interact. energy: -1.654 local terms energy: -646.575690 where: bonds (distance) C4'-P energy: -102.422 bonds (distance) P-C4' energy: -113.814 flat angles C4'-P-C4' energy: -129.230 flat angles P-C4'-P energy: -90.861 tors. eta vs tors. theta energy: -210.249 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: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2255.396879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.396879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.938753 (E_RNA) where: Base-Base interactions energy: -1615.842 where: short stacking energy: -671.339 Base-Backbone interact. energy: -1.911 local terms energy: -643.184878 where: bonds (distance) C4'-P energy: -105.581 bonds (distance) P-C4' energy: -114.987 flat angles C4'-P-C4' energy: -140.707 flat angles P-C4'-P energy: -91.611 tors. eta vs tors. theta energy: -190.299 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -2175.746926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.746926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.328161 (E_RNA) where: Base-Base interactions energy: -1571.043 where: short stacking energy: -657.384 Base-Backbone interact. energy: -3.027 local terms energy: -606.257289 where: bonds (distance) C4'-P energy: -105.046 bonds (distance) P-C4' energy: -99.902 flat angles C4'-P-C4' energy: -129.228 flat angles P-C4'-P energy: -85.371 tors. eta vs tors. theta energy: -186.710 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -2064.383069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.383069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.190388 (E_RNA) where: Base-Base interactions energy: -1508.321 where: short stacking energy: -622.080 Base-Backbone interact. energy: -0.756 local terms energy: -567.112917 where: bonds (distance) C4'-P energy: -105.789 bonds (distance) P-C4' energy: -97.864 flat angles C4'-P-C4' energy: -115.443 flat angles P-C4'-P energy: -78.254 tors. eta vs tors. theta energy: -169.763 Dist. restrs. and SS energy: 11.807 (S_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: -2066.382182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.382182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.082417 (E_RNA) where: Base-Base interactions energy: -1486.025 where: short stacking energy: -591.911 Base-Backbone interact. energy: -2.495 local terms energy: -585.563149 where: bonds (distance) C4'-P energy: -112.514 bonds (distance) P-C4' energy: -104.928 flat angles C4'-P-C4' energy: -127.227 flat angles P-C4'-P energy: -73.602 tors. eta vs tors. theta energy: -167.292 Dist. restrs. and SS energy: 7.700 (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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2582.816443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.816443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.949937 (E_RNA) where: Base-Base interactions energy: -1847.951 where: short stacking energy: -767.042 Base-Backbone interact. energy: -0.587 local terms energy: -736.411773 where: bonds (distance) C4'-P energy: -127.971 bonds (distance) P-C4' energy: -123.819 flat angles C4'-P-C4' energy: -152.390 flat angles P-C4'-P energy: -107.979 tors. eta vs tors. theta energy: -224.253 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2547.288092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.288092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.681012 (E_RNA) where: Base-Base interactions energy: -1833.073 where: short stacking energy: -766.193 Base-Backbone interact. energy: -3.854 local terms energy: -712.754417 where: bonds (distance) C4'-P energy: -130.048 bonds (distance) P-C4' energy: -126.390 flat angles C4'-P-C4' energy: -149.333 flat angles P-C4'-P energy: -90.207 tors. eta vs tors. theta energy: -216.777 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2463.300480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.300480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.336533 (E_RNA) where: Base-Base interactions energy: -1770.875 where: short stacking energy: -715.070 Base-Backbone interact. energy: -1.425 local terms energy: -701.035957 where: bonds (distance) C4'-P energy: -106.141 bonds (distance) P-C4' energy: -127.487 flat angles C4'-P-C4' energy: -155.624 flat angles P-C4'-P energy: -96.518 tors. eta vs tors. theta energy: -215.267 Dist. restrs. and SS energy: 10.036 (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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2418.206785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.206785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.343291 (E_RNA) where: Base-Base interactions energy: -1739.748 where: short stacking energy: -718.371 Base-Backbone interact. energy: -3.055 local terms energy: -679.539975 where: bonds (distance) C4'-P energy: -108.539 bonds (distance) P-C4' energy: -120.287 flat angles C4'-P-C4' energy: -146.190 flat angles P-C4'-P energy: -81.390 tors. eta vs tors. theta energy: -223.134 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2364.791917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.791917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.007776 (E_RNA) where: Base-Base interactions energy: -1727.621 where: short stacking energy: -712.752 Base-Backbone interact. energy: -3.542 local terms energy: -640.845140 where: bonds (distance) C4'-P energy: -92.380 bonds (distance) P-C4' energy: -123.643 flat angles C4'-P-C4' energy: -134.382 flat angles P-C4'-P energy: -85.744 tors. eta vs tors. theta energy: -204.696 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2311.643826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.643826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.614915 (E_RNA) where: Base-Base interactions energy: -1637.621 where: short stacking energy: -657.057 Base-Backbone interact. energy: -1.035 local terms energy: -681.959177 where: bonds (distance) C4'-P energy: -115.223 bonds (distance) P-C4' energy: -122.077 flat angles C4'-P-C4' energy: -145.864 flat angles P-C4'-P energy: -98.838 tors. eta vs tors. theta energy: -199.957 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2260.216923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.216923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.065778 (E_RNA) where: Base-Base interactions energy: -1629.634 where: short stacking energy: -678.184 Base-Backbone interact. energy: -0.842 local terms energy: -633.589829 where: bonds (distance) C4'-P energy: -108.139 bonds (distance) P-C4' energy: -112.478 flat angles C4'-P-C4' energy: -125.025 flat angles P-C4'-P energy: -82.397 tors. eta vs tors. theta energy: -205.550 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -2161.975646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.975646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.067509 (E_RNA) where: Base-Base interactions energy: -1591.616 where: short stacking energy: -631.940 Base-Backbone interact. energy: -1.284 local terms energy: -580.167381 where: bonds (distance) C4'-P energy: -99.329 bonds (distance) P-C4' energy: -111.400 flat angles C4'-P-C4' energy: -123.668 flat angles P-C4'-P energy: -67.483 tors. eta vs tors. theta energy: -178.287 Dist. restrs. and SS energy: 11.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -2120.664461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.664461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.976745 (E_RNA) where: Base-Base interactions energy: -1565.693 where: short stacking energy: -624.191 Base-Backbone interact. energy: 1.550 local terms energy: -562.834327 where: bonds (distance) C4'-P energy: -106.057 bonds (distance) P-C4' energy: -91.301 flat angles C4'-P-C4' energy: -124.156 flat angles P-C4'-P energy: -63.261 tors. eta vs tors. theta energy: -178.061 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -2021.735609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.735609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.420356 (E_RNA) where: Base-Base interactions energy: -1470.097 where: short stacking energy: -600.986 Base-Backbone interact. energy: 1.137 local terms energy: -557.460897 where: bonds (distance) C4'-P energy: -92.950 bonds (distance) P-C4' energy: -109.139 flat angles C4'-P-C4' energy: -115.347 flat angles P-C4'-P energy: -74.593 tors. eta vs tors. theta energy: -165.432 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: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2574.281567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.281567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.219045 (E_RNA) where: Base-Base interactions energy: -1835.804 where: short stacking energy: -745.620 Base-Backbone interact. energy: -5.078 local terms energy: -737.336754 where: bonds (distance) C4'-P energy: -118.468 bonds (distance) P-C4' energy: -132.357 flat angles C4'-P-C4' energy: -162.280 flat angles P-C4'-P energy: -103.178 tors. eta vs tors. theta energy: -221.054 Dist. restrs. and SS energy: 3.937 (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: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2553.384389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.384389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.563444 (E_RNA) where: Base-Base interactions energy: -1833.196 where: short stacking energy: -741.500 Base-Backbone interact. energy: -4.403 local terms energy: -717.964006 where: bonds (distance) C4'-P energy: -118.075 bonds (distance) P-C4' energy: -141.423 flat angles C4'-P-C4' energy: -149.221 flat angles P-C4'-P energy: -101.016 tors. eta vs tors. theta energy: -208.230 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: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2466.194784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.194784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.737542 (E_RNA) where: Base-Base interactions energy: -1769.102 where: short stacking energy: -719.402 Base-Backbone interact. energy: -3.297 local terms energy: -702.338052 where: bonds (distance) C4'-P energy: -122.148 bonds (distance) P-C4' energy: -123.773 flat angles C4'-P-C4' energy: -148.891 flat angles P-C4'-P energy: -100.358 tors. eta vs tors. theta energy: -207.168 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2400.098935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.098935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.692532 (E_RNA) where: Base-Base interactions energy: -1713.592 where: short stacking energy: -706.646 Base-Backbone interact. energy: -2.452 local terms energy: -686.648584 where: bonds (distance) C4'-P energy: -121.046 bonds (distance) P-C4' energy: -116.426 flat angles C4'-P-C4' energy: -144.941 flat angles P-C4'-P energy: -98.316 tors. eta vs tors. theta energy: -205.920 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2321.695744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.695744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.951969 (E_RNA) where: Base-Base interactions energy: -1664.448 where: short stacking energy: -707.553 Base-Backbone interact. energy: -0.961 local terms energy: -662.542910 where: bonds (distance) C4'-P energy: -128.693 bonds (distance) P-C4' energy: -100.073 flat angles C4'-P-C4' energy: -135.808 flat angles P-C4'-P energy: -91.662 tors. eta vs tors. theta energy: -206.308 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2300.175208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.175208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.448609 (E_RNA) where: Base-Base interactions energy: -1689.181 where: short stacking energy: -685.312 Base-Backbone interact. energy: -0.558 local terms energy: -616.709458 where: bonds (distance) C4'-P energy: -105.706 bonds (distance) P-C4' energy: -113.046 flat angles C4'-P-C4' energy: -118.440 flat angles P-C4'-P energy: -82.037 tors. eta vs tors. theta energy: -197.480 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2249.899598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.899598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.431388 (E_RNA) where: Base-Base interactions energy: -1605.693 where: short stacking energy: -672.961 Base-Backbone interact. energy: -2.391 local terms energy: -649.346783 where: bonds (distance) C4'-P energy: -100.427 bonds (distance) P-C4' energy: -106.259 flat angles C4'-P-C4' energy: -142.198 flat angles P-C4'-P energy: -93.000 tors. eta vs tors. theta energy: -207.464 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -2146.293920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.293920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.808575 (E_RNA) where: Base-Base interactions energy: -1538.969 where: short stacking energy: -619.806 Base-Backbone interact. energy: -1.950 local terms energy: -611.890430 where: bonds (distance) C4'-P energy: -100.476 bonds (distance) P-C4' energy: -96.747 flat angles C4'-P-C4' energy: -142.934 flat angles P-C4'-P energy: -89.928 tors. eta vs tors. theta energy: -181.805 Dist. restrs. and SS energy: 6.515 (S_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: 386 Temperature: 1.300000 Total energy: -2127.381210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.381210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.909019 (E_RNA) where: Base-Base interactions energy: -1536.139 where: short stacking energy: -616.651 Base-Backbone interact. energy: -3.671 local terms energy: -593.098550 where: bonds (distance) C4'-P energy: -109.264 bonds (distance) P-C4' energy: -108.637 flat angles C4'-P-C4' energy: -138.241 flat angles P-C4'-P energy: -62.632 tors. eta vs tors. theta energy: -174.324 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -2031.568160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.568160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.189210 (E_RNA) where: Base-Base interactions energy: -1483.538 where: short stacking energy: -587.564 Base-Backbone interact. energy: -2.994 local terms energy: -553.658088 where: bonds (distance) C4'-P energy: -89.928 bonds (distance) P-C4' energy: -93.372 flat angles C4'-P-C4' energy: -131.218 flat angles P-C4'-P energy: -69.058 tors. eta vs tors. theta energy: -170.084 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2598.923554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.923554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.691067 (E_RNA) where: Base-Base interactions energy: -1854.580 where: short stacking energy: -762.223 Base-Backbone interact. energy: -4.264 local terms energy: -742.847325 where: bonds (distance) C4'-P energy: -122.958 bonds (distance) P-C4' energy: -126.213 flat angles C4'-P-C4' energy: -152.070 flat angles P-C4'-P energy: -116.295 tors. eta vs tors. theta energy: -225.311 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2527.916654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.916654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.377618 (E_RNA) where: Base-Base interactions energy: -1799.071 where: short stacking energy: -735.793 Base-Backbone interact. energy: -4.838 local terms energy: -726.469149 where: bonds (distance) C4'-P energy: -122.385 bonds (distance) P-C4' energy: -135.040 flat angles C4'-P-C4' energy: -151.500 flat angles P-C4'-P energy: -98.786 tors. eta vs tors. theta energy: -218.758 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2483.617008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.617008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.450449 (E_RNA) where: Base-Base interactions energy: -1782.972 where: short stacking energy: -724.669 Base-Backbone interact. energy: 2.081 local terms energy: -711.559603 where: bonds (distance) C4'-P energy: -115.665 bonds (distance) P-C4' energy: -125.205 flat angles C4'-P-C4' energy: -149.124 flat angles P-C4'-P energy: -108.672 tors. eta vs tors. theta energy: -212.893 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2440.884778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.884778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.402850 (E_RNA) where: Base-Base interactions energy: -1732.820 where: short stacking energy: -716.603 Base-Backbone interact. energy: -4.381 local terms energy: -706.202243 where: bonds (distance) C4'-P energy: -123.187 bonds (distance) P-C4' energy: -114.401 flat angles C4'-P-C4' energy: -149.152 flat angles P-C4'-P energy: -103.130 tors. eta vs tors. theta energy: -216.333 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2383.408755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.408755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.717954 (E_RNA) where: Base-Base interactions energy: -1713.648 where: short stacking energy: -704.752 Base-Backbone interact. energy: 1.496 local terms energy: -675.566188 where: bonds (distance) C4'-P energy: -116.955 bonds (distance) P-C4' energy: -121.146 flat angles C4'-P-C4' energy: -142.008 flat angles P-C4'-P energy: -93.769 tors. eta vs tors. theta energy: -201.688 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: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2293.556151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.556151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.374773 (E_RNA) where: Base-Base interactions energy: -1662.995 where: short stacking energy: -683.857 Base-Backbone interact. energy: -0.882 local terms energy: -634.497386 where: bonds (distance) C4'-P energy: -118.010 bonds (distance) P-C4' energy: -101.572 flat angles C4'-P-C4' energy: -130.385 flat angles P-C4'-P energy: -79.739 tors. eta vs tors. theta energy: -204.792 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: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2215.258349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.258349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.423783 (E_RNA) where: Base-Base interactions energy: -1607.911 where: short stacking energy: -666.385 Base-Backbone interact. energy: -1.782 local terms energy: -609.731547 where: bonds (distance) C4'-P energy: -102.099 bonds (distance) P-C4' energy: -88.272 flat angles C4'-P-C4' energy: -139.078 flat angles P-C4'-P energy: -84.152 tors. eta vs tors. theta energy: -196.131 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: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -2129.281554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.281554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.664446 (E_RNA) where: Base-Base interactions energy: -1530.725 where: short stacking energy: -624.530 Base-Backbone interact. energy: -1.150 local terms energy: -605.789271 where: bonds (distance) C4'-P energy: -107.311 bonds (distance) P-C4' energy: -106.302 flat angles C4'-P-C4' energy: -127.134 flat angles P-C4'-P energy: -74.553 tors. eta vs tors. theta energy: -190.489 Dist. restrs. and SS energy: 8.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -2144.585175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.585175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.865113 (E_RNA) where: Base-Base interactions energy: -1581.666 where: short stacking energy: -610.734 Base-Backbone interact. energy: -3.824 local terms energy: -562.374873 where: bonds (distance) C4'-P energy: -110.477 bonds (distance) P-C4' energy: -109.469 flat angles C4'-P-C4' energy: -113.592 flat angles P-C4'-P energy: -57.155 tors. eta vs tors. theta energy: -171.682 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: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -2050.230895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.230895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.322667 (E_RNA) where: Base-Base interactions energy: -1497.071 where: short stacking energy: -598.766 Base-Backbone interact. energy: 0.946 local terms energy: -563.197816 where: bonds (distance) C4'-P energy: -91.435 bonds (distance) P-C4' energy: -93.280 flat angles C4'-P-C4' energy: -132.362 flat angles P-C4'-P energy: -74.488 tors. eta vs tors. theta energy: -171.633 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: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2564.797962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.797962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.612026 (E_RNA) where: Base-Base interactions energy: -1821.825 where: short stacking energy: -753.750 Base-Backbone interact. energy: -3.434 local terms energy: -743.353320 where: bonds (distance) C4'-P energy: -132.213 bonds (distance) P-C4' energy: -128.006 flat angles C4'-P-C4' energy: -157.510 flat angles P-C4'-P energy: -106.304 tors. eta vs tors. theta energy: -219.319 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: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2545.556073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.556073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.249719 (E_RNA) where: Base-Base interactions energy: -1814.075 where: short stacking energy: -761.673 Base-Backbone interact. energy: -4.333 local terms energy: -730.841310 where: bonds (distance) C4'-P energy: -129.342 bonds (distance) P-C4' energy: -129.685 flat angles C4'-P-C4' energy: -155.733 flat angles P-C4'-P energy: -94.659 tors. eta vs tors. theta energy: -221.422 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: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2484.728814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.728814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.771074 (E_RNA) where: Base-Base interactions energy: -1779.113 where: short stacking energy: -728.757 Base-Backbone interact. energy: -0.807 local terms energy: -712.851018 where: bonds (distance) C4'-P energy: -121.132 bonds (distance) P-C4' energy: -123.933 flat angles C4'-P-C4' energy: -149.600 flat angles P-C4'-P energy: -101.892 tors. eta vs tors. theta energy: -216.293 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2407.710794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.710794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.890076 (E_RNA) where: Base-Base interactions energy: -1739.472 where: short stacking energy: -701.503 Base-Backbone interact. energy: -1.547 local terms energy: -669.870200 where: bonds (distance) C4'-P energy: -129.780 bonds (distance) P-C4' energy: -108.730 flat angles C4'-P-C4' energy: -143.220 flat angles P-C4'-P energy: -74.235 tors. eta vs tors. theta energy: -213.906 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: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2361.971341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.971341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.868424 (E_RNA) where: Base-Base interactions energy: -1686.919 where: short stacking energy: -695.081 Base-Backbone interact. energy: -3.211 local terms energy: -682.739002 where: bonds (distance) C4'-P energy: -112.967 bonds (distance) P-C4' energy: -125.032 flat angles C4'-P-C4' energy: -148.457 flat angles P-C4'-P energy: -88.470 tors. eta vs tors. theta energy: -207.813 Dist. restrs. and SS energy: 10.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2305.941913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.941913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.768011 (E_RNA) where: Base-Base interactions energy: -1660.067 where: short stacking energy: -680.653 Base-Backbone interact. energy: -5.265 local terms energy: -645.435864 where: bonds (distance) C4'-P energy: -107.271 bonds (distance) P-C4' energy: -126.346 flat angles C4'-P-C4' energy: -133.643 flat angles P-C4'-P energy: -84.792 tors. eta vs tors. theta energy: -193.384 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: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2242.287333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.287333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.548847 (E_RNA) where: Base-Base interactions energy: -1602.065 where: short stacking energy: -667.888 Base-Backbone interact. energy: -3.782 local terms energy: -640.701200 where: bonds (distance) C4'-P energy: -102.043 bonds (distance) P-C4' energy: -114.127 flat angles C4'-P-C4' energy: -150.305 flat angles P-C4'-P energy: -73.681 tors. eta vs tors. theta energy: -200.546 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -2093.380729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.380729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.958948 (E_RNA) where: Base-Base interactions energy: -1521.592 where: short stacking energy: -607.145 Base-Backbone interact. energy: -1.833 local terms energy: -577.534051 where: bonds (distance) C4'-P energy: -107.057 bonds (distance) P-C4' energy: -103.950 flat angles C4'-P-C4' energy: -118.872 flat angles P-C4'-P energy: -70.592 tors. eta vs tors. theta energy: -177.064 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -2095.924075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.924075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.450931 (E_RNA) where: Base-Base interactions energy: -1522.491 where: short stacking energy: -617.269 Base-Backbone interact. energy: 6.158 local terms energy: -583.117893 where: bonds (distance) C4'-P energy: -101.305 bonds (distance) P-C4' energy: -103.604 flat angles C4'-P-C4' energy: -116.729 flat angles P-C4'-P energy: -86.976 tors. eta vs tors. theta energy: -174.504 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -2092.774729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.774729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.353902 (E_RNA) where: Base-Base interactions energy: -1507.422 where: short stacking energy: -617.325 Base-Backbone interact. energy: 4.116 local terms energy: -595.048307 where: bonds (distance) C4'-P energy: -100.116 bonds (distance) P-C4' energy: -101.035 flat angles C4'-P-C4' energy: -121.212 flat angles P-C4'-P energy: -92.478 tors. eta vs tors. theta energy: -180.207 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2605.443226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.443226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.908624 (E_RNA) where: Base-Base interactions energy: -1854.923 where: short stacking energy: -777.210 Base-Backbone interact. energy: -0.071 local terms energy: -753.914735 where: bonds (distance) C4'-P energy: -134.243 bonds (distance) P-C4' energy: -136.269 flat angles C4'-P-C4' energy: -150.404 flat angles P-C4'-P energy: -107.771 tors. eta vs tors. theta energy: -225.227 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2567.393688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.393688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.163491 (E_RNA) where: Base-Base interactions energy: -1840.227 where: short stacking energy: -760.209 Base-Backbone interact. energy: -3.235 local terms energy: -726.701940 where: bonds (distance) C4'-P energy: -130.659 bonds (distance) P-C4' energy: -114.537 flat angles C4'-P-C4' energy: -152.603 flat angles P-C4'-P energy: -108.642 tors. eta vs tors. theta energy: -220.262 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: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2478.781903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.781903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.472615 (E_RNA) where: Base-Base interactions energy: -1759.051 where: short stacking energy: -732.272 Base-Backbone interact. energy: -2.186 local terms energy: -727.235060 where: bonds (distance) C4'-P energy: -126.971 bonds (distance) P-C4' energy: -123.061 flat angles C4'-P-C4' energy: -152.936 flat angles P-C4'-P energy: -109.785 tors. eta vs tors. theta energy: -214.482 Dist. restrs. and SS energy: 9.691 (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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2393.533604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.533604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.495826 (E_RNA) where: Base-Base interactions energy: -1716.290 where: short stacking energy: -703.302 Base-Backbone interact. energy: -1.230 local terms energy: -677.975992 where: bonds (distance) C4'-P energy: -123.210 bonds (distance) P-C4' energy: -125.547 flat angles C4'-P-C4' energy: -138.794 flat angles P-C4'-P energy: -81.611 tors. eta vs tors. theta energy: -208.813 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: 389 Temperature: 1.100000 Total energy: -2327.277038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.277038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.705249 (E_RNA) where: Base-Base interactions energy: -1684.667 where: short stacking energy: -692.300 Base-Backbone interact. energy: -2.443 local terms energy: -647.595885 where: bonds (distance) C4'-P energy: -96.802 bonds (distance) P-C4' energy: -105.930 flat angles C4'-P-C4' energy: -148.562 flat angles P-C4'-P energy: -92.564 tors. eta vs tors. theta energy: -203.738 Dist. restrs. and SS energy: 7.428 (S_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: -2294.785610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.785610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.577804 (E_RNA) where: Base-Base interactions energy: -1645.715 where: short stacking energy: -689.770 Base-Backbone interact. energy: -3.662 local terms energy: -649.200847 where: bonds (distance) C4'-P energy: -121.501 bonds (distance) P-C4' energy: -100.859 flat angles C4'-P-C4' energy: -140.354 flat angles P-C4'-P energy: -82.470 tors. eta vs tors. theta energy: -204.017 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: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -2249.882871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.882871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.505180 (E_RNA) where: Base-Base interactions energy: -1630.789 where: short stacking energy: -645.680 Base-Backbone interact. energy: 1.556 local terms energy: -625.272816 where: bonds (distance) C4'-P energy: -95.061 bonds (distance) P-C4' energy: -115.728 flat angles C4'-P-C4' energy: -130.751 flat angles P-C4'-P energy: -95.952 tors. eta vs tors. theta energy: -187.780 Dist. restrs. and SS energy: 4.622 (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: 389 Temperature: 1.250000 Total energy: -2127.461235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.461235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.129563 (E_RNA) where: Base-Base interactions energy: -1529.262 where: short stacking energy: -606.591 Base-Backbone interact. energy: -2.162 local terms energy: -600.705159 where: bonds (distance) C4'-P energy: -112.510 bonds (distance) P-C4' energy: -108.915 flat angles C4'-P-C4' energy: -123.876 flat angles P-C4'-P energy: -76.794 tors. eta vs tors. theta energy: -178.610 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -2083.601875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.601875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.384289 (E_RNA) where: Base-Base interactions energy: -1481.045 where: short stacking energy: -605.676 Base-Backbone interact. energy: -1.117 local terms energy: -608.222540 where: bonds (distance) C4'-P energy: -113.283 bonds (distance) P-C4' energy: -126.482 flat angles C4'-P-C4' energy: -123.542 flat angles P-C4'-P energy: -67.200 tors. eta vs tors. theta energy: -177.716 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -2014.031446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.031446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.463562 (E_RNA) where: Base-Base interactions energy: -1483.653 where: short stacking energy: -604.301 Base-Backbone interact. energy: -1.044 local terms energy: -535.766159 where: bonds (distance) C4'-P energy: -94.675 bonds (distance) P-C4' energy: -86.965 flat angles C4'-P-C4' energy: -115.953 flat angles P-C4'-P energy: -64.184 tors. eta vs tors. theta energy: -173.990 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2577.183847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.183847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.245497 (E_RNA) where: Base-Base interactions energy: -1862.358 where: short stacking energy: -774.087 Base-Backbone interact. energy: 0.035 local terms energy: -717.922385 where: bonds (distance) C4'-P energy: -111.788 bonds (distance) P-C4' energy: -138.766 flat angles C4'-P-C4' energy: -154.178 flat angles P-C4'-P energy: -100.268 tors. eta vs tors. theta energy: -212.922 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: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2533.013800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.013800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.459337 (E_RNA) where: Base-Base interactions energy: -1818.065 where: short stacking energy: -749.931 Base-Backbone interact. energy: -2.619 local terms energy: -715.775469 where: bonds (distance) C4'-P energy: -127.135 bonds (distance) P-C4' energy: -121.084 flat angles C4'-P-C4' energy: -150.321 flat angles P-C4'-P energy: -99.553 tors. eta vs tors. theta energy: -217.682 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: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2481.882282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.882282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.815549 (E_RNA) where: Base-Base interactions energy: -1764.836 where: short stacking energy: -710.639 Base-Backbone interact. energy: -1.886 local terms energy: -721.093212 where: bonds (distance) C4'-P energy: -129.235 bonds (distance) P-C4' energy: -124.097 flat angles C4'-P-C4' energy: -156.052 flat angles P-C4'-P energy: -96.260 tors. eta vs tors. theta energy: -215.449 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2393.942748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.942748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.673129 (E_RNA) where: Base-Base interactions energy: -1707.596 where: short stacking energy: -707.396 Base-Backbone interact. energy: -2.655 local terms energy: -686.421951 where: bonds (distance) C4'-P energy: -118.404 bonds (distance) P-C4' energy: -118.929 flat angles C4'-P-C4' energy: -139.455 flat angles P-C4'-P energy: -88.199 tors. eta vs tors. theta energy: -221.435 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2323.994127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.050273 (E_RNA) where: Base-Base interactions energy: -1691.006 where: short stacking energy: -709.959 Base-Backbone interact. energy: 1.514 local terms energy: -641.558449 where: bonds (distance) C4'-P energy: -115.361 bonds (distance) P-C4' energy: -101.948 flat angles C4'-P-C4' energy: -137.184 flat angles P-C4'-P energy: -78.674 tors. eta vs tors. theta energy: -208.392 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2218.324387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.324387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.174242 (E_RNA) where: Base-Base interactions energy: -1629.402 where: short stacking energy: -674.888 Base-Backbone interact. energy: -1.989 local terms energy: -591.782782 where: bonds (distance) C4'-P energy: -101.792 bonds (distance) P-C4' energy: -106.911 flat angles C4'-P-C4' energy: -114.512 flat angles P-C4'-P energy: -89.408 tors. eta vs tors. theta energy: -179.161 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: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2296.204373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.204373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.980618 (E_RNA) where: Base-Base interactions energy: -1626.600 where: short stacking energy: -665.916 Base-Backbone interact. energy: -3.304 local terms energy: -672.076142 where: bonds (distance) C4'-P energy: -116.843 bonds (distance) P-C4' energy: -112.312 flat angles C4'-P-C4' energy: -149.364 flat angles P-C4'-P energy: -86.705 tors. eta vs tors. theta energy: -206.852 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -2110.205770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.205770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.500430 (E_RNA) where: Base-Base interactions energy: -1557.248 where: short stacking energy: -621.882 Base-Backbone interact. energy: 3.229 local terms energy: -560.481287 where: bonds (distance) C4'-P energy: -88.430 bonds (distance) P-C4' energy: -107.550 flat angles C4'-P-C4' energy: -110.522 flat angles P-C4'-P energy: -71.775 tors. eta vs tors. theta energy: -182.204 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: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -2078.197633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.197633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.474264 (E_RNA) where: Base-Base interactions energy: -1517.684 where: short stacking energy: -601.934 Base-Backbone interact. energy: -0.538 local terms energy: -568.252520 where: bonds (distance) C4'-P energy: -87.936 bonds (distance) P-C4' energy: -107.920 flat angles C4'-P-C4' energy: -123.824 flat angles P-C4'-P energy: -75.850 tors. eta vs tors. theta energy: -172.722 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -2009.673484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.673484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.010212 (E_RNA) where: Base-Base interactions energy: -1499.543 where: short stacking energy: -580.306 Base-Backbone interact. energy: 2.359 local terms energy: -518.826397 where: bonds (distance) C4'-P energy: -87.277 bonds (distance) P-C4' energy: -84.637 flat angles C4'-P-C4' energy: -115.544 flat angles P-C4'-P energy: -67.930 tors. eta vs tors. theta energy: -163.438 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2582.459325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.459325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.446597 (E_RNA) where: Base-Base interactions energy: -1867.242 where: short stacking energy: -773.319 Base-Backbone interact. energy: 0.026 local terms energy: -717.229995 where: bonds (distance) C4'-P energy: -124.694 bonds (distance) P-C4' energy: -135.317 flat angles C4'-P-C4' energy: -141.593 flat angles P-C4'-P energy: -92.056 tors. eta vs tors. theta energy: -223.571 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2538.466135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.466135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.765267 (E_RNA) where: Base-Base interactions energy: -1828.222 where: short stacking energy: -755.765 Base-Backbone interact. energy: -2.439 local terms energy: -712.104255 where: bonds (distance) C4'-P energy: -129.482 bonds (distance) P-C4' energy: -134.468 flat angles C4'-P-C4' energy: -154.045 flat angles P-C4'-P energy: -86.598 tors. eta vs tors. theta energy: -207.512 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2470.722328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.722328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.346634 (E_RNA) where: Base-Base interactions energy: -1744.480 where: short stacking energy: -715.557 Base-Backbone interact. energy: -1.256 local terms energy: -732.610732 where: bonds (distance) C4'-P energy: -135.780 bonds (distance) P-C4' energy: -142.974 flat angles C4'-P-C4' energy: -154.814 flat angles P-C4'-P energy: -87.233 tors. eta vs tors. theta energy: -211.810 Dist. restrs. and SS energy: 7.624 (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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2402.561033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.561033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.457703 (E_RNA) where: Base-Base interactions energy: -1723.448 where: short stacking energy: -701.940 Base-Backbone interact. energy: 0.138 local terms energy: -682.147252 where: bonds (distance) C4'-P energy: -115.965 bonds (distance) P-C4' energy: -119.440 flat angles C4'-P-C4' energy: -152.378 flat angles P-C4'-P energy: -88.270 tors. eta vs tors. theta energy: -206.094 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: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2335.202249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.202249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.353077 (E_RNA) where: Base-Base interactions energy: -1659.570 where: short stacking energy: -701.022 Base-Backbone interact. energy: -1.460 local terms energy: -679.323068 where: bonds (distance) C4'-P energy: -93.387 bonds (distance) P-C4' energy: -128.000 flat angles C4'-P-C4' energy: -151.067 flat angles P-C4'-P energy: -95.442 tors. eta vs tors. theta energy: -211.427 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: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2331.549498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.549498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.268110 (E_RNA) where: Base-Base interactions energy: -1660.585 where: short stacking energy: -675.504 Base-Backbone interact. energy: -2.901 local terms energy: -672.781940 where: bonds (distance) C4'-P energy: -113.546 bonds (distance) P-C4' energy: -114.678 flat angles C4'-P-C4' energy: -152.660 flat angles P-C4'-P energy: -92.166 tors. eta vs tors. theta energy: -199.732 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2204.753045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.753045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.577904 (E_RNA) where: Base-Base interactions energy: -1576.162 where: short stacking energy: -637.989 Base-Backbone interact. energy: -1.628 local terms energy: -630.788656 where: bonds (distance) C4'-P energy: -108.204 bonds (distance) P-C4' energy: -112.620 flat angles C4'-P-C4' energy: -139.007 flat angles P-C4'-P energy: -90.459 tors. eta vs tors. theta energy: -180.499 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: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2173.775817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.775817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.724901 (E_RNA) where: Base-Base interactions energy: -1565.261 where: short stacking energy: -638.094 Base-Backbone interact. energy: -1.407 local terms energy: -613.056819 where: bonds (distance) C4'-P energy: -100.051 bonds (distance) P-C4' energy: -122.393 flat angles C4'-P-C4' energy: -129.808 flat angles P-C4'-P energy: -76.217 tors. eta vs tors. theta energy: -184.588 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -2084.923315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.923315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.856864 (E_RNA) where: Base-Base interactions energy: -1488.100 where: short stacking energy: -610.838 Base-Backbone interact. energy: -4.621 local terms energy: -605.136442 where: bonds (distance) C4'-P energy: -104.511 bonds (distance) P-C4' energy: -112.214 flat angles C4'-P-C4' energy: -125.414 flat angles P-C4'-P energy: -84.994 tors. eta vs tors. theta energy: -178.005 Dist. restrs. and SS energy: 12.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -2060.574217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.574217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.595986 (E_RNA) where: Base-Base interactions energy: -1506.871 where: short stacking energy: -600.291 Base-Backbone interact. energy: -0.836 local terms energy: -557.888568 where: bonds (distance) C4'-P energy: -80.453 bonds (distance) P-C4' energy: -95.199 flat angles C4'-P-C4' energy: -125.615 flat angles P-C4'-P energy: -79.972 tors. eta vs tors. theta energy: -176.649 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2586.847077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.847077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.012232 (E_RNA) where: Base-Base interactions energy: -1837.743 where: short stacking energy: -755.877 Base-Backbone interact. energy: -1.682 local terms energy: -748.587753 where: bonds (distance) C4'-P energy: -135.213 bonds (distance) P-C4' energy: -136.856 flat angles C4'-P-C4' energy: -157.851 flat angles P-C4'-P energy: -102.672 tors. eta vs tors. theta energy: -215.995 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2520.684325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.684325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.134146 (E_RNA) where: Base-Base interactions energy: -1812.338 where: short stacking energy: -752.720 Base-Backbone interact. energy: 3.220 local terms energy: -714.015324 where: bonds (distance) C4'-P energy: -113.311 bonds (distance) P-C4' energy: -134.126 flat angles C4'-P-C4' energy: -148.505 flat angles P-C4'-P energy: -102.034 tors. eta vs tors. theta energy: -216.040 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2479.640530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.640530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.311317 (E_RNA) where: Base-Base interactions energy: -1751.486 where: short stacking energy: -721.951 Base-Backbone interact. energy: -2.167 local terms energy: -731.658310 where: bonds (distance) C4'-P energy: -120.815 bonds (distance) P-C4' energy: -142.497 flat angles C4'-P-C4' energy: -151.134 flat angles P-C4'-P energy: -94.975 tors. eta vs tors. theta energy: -222.238 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: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2423.563633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.563633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.229053 (E_RNA) where: Base-Base interactions energy: -1751.195 where: short stacking energy: -718.227 Base-Backbone interact. energy: -1.412 local terms energy: -673.622731 where: bonds (distance) C4'-P energy: -107.462 bonds (distance) P-C4' energy: -137.766 flat angles C4'-P-C4' energy: -135.376 flat angles P-C4'-P energy: -84.573 tors. eta vs tors. theta energy: -208.446 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2336.796517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.796517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.689609 (E_RNA) where: Base-Base interactions energy: -1680.825 where: short stacking energy: -700.551 Base-Backbone interact. energy: -1.335 local terms energy: -660.529871 where: bonds (distance) C4'-P energy: -112.389 bonds (distance) P-C4' energy: -116.239 flat angles C4'-P-C4' energy: -137.730 flat angles P-C4'-P energy: -92.633 tors. eta vs tors. theta energy: -201.538 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2293.483608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.483608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.705733 (E_RNA) where: Base-Base interactions energy: -1654.607 where: short stacking energy: -668.432 Base-Backbone interact. energy: -2.160 local terms energy: -642.938160 where: bonds (distance) C4'-P energy: -102.971 bonds (distance) P-C4' energy: -107.767 flat angles C4'-P-C4' energy: -146.441 flat angles P-C4'-P energy: -86.729 tors. eta vs tors. theta energy: -199.030 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2186.301588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.301588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.661101 (E_RNA) where: Base-Base interactions energy: -1572.988 where: short stacking energy: -612.837 Base-Backbone interact. energy: -3.306 local terms energy: -613.367008 where: bonds (distance) C4'-P energy: -98.080 bonds (distance) P-C4' energy: -115.334 flat angles C4'-P-C4' energy: -127.098 flat angles P-C4'-P energy: -78.722 tors. eta vs tors. theta energy: -194.132 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2166.240358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.240358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.785503 (E_RNA) where: Base-Base interactions energy: -1601.350 where: short stacking energy: -664.455 Base-Backbone interact. energy: -0.060 local terms energy: -571.376139 where: bonds (distance) C4'-P energy: -98.339 bonds (distance) P-C4' energy: -95.812 flat angles C4'-P-C4' energy: -122.100 flat angles P-C4'-P energy: -81.199 tors. eta vs tors. theta energy: -173.925 Dist. restrs. and SS energy: 6.545 (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: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -2117.656038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.656038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.114574 (E_RNA) where: Base-Base interactions energy: -1555.338 where: short stacking energy: -618.255 Base-Backbone interact. energy: -1.507 local terms energy: -567.268960 where: bonds (distance) C4'-P energy: -109.614 bonds (distance) P-C4' energy: -91.655 flat angles C4'-P-C4' energy: -121.436 flat angles P-C4'-P energy: -69.398 tors. eta vs tors. theta energy: -175.166 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -2017.217015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.217015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.757188 (E_RNA) where: Base-Base interactions energy: -1486.646 where: short stacking energy: -605.945 Base-Backbone interact. energy: 3.412 local terms energy: -540.523675 where: bonds (distance) C4'-P energy: -93.680 bonds (distance) P-C4' energy: -83.792 flat angles C4'-P-C4' energy: -130.960 flat angles P-C4'-P energy: -66.300 tors. eta vs tors. theta energy: -165.792 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: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2581.529338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.529338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.949437 (E_RNA) where: Base-Base interactions energy: -1839.758 where: short stacking energy: -764.441 Base-Backbone interact. energy: -3.049 local terms energy: -741.141884 where: bonds (distance) C4'-P energy: -135.816 bonds (distance) P-C4' energy: -134.484 flat angles C4'-P-C4' energy: -150.343 flat angles P-C4'-P energy: -97.401 tors. eta vs tors. theta energy: -223.098 Dist. restrs. and SS energy: 2.420 (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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2511.439852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.439852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.997971 (E_RNA) where: Base-Base interactions energy: -1800.585 where: short stacking energy: -741.289 Base-Backbone interact. energy: -3.177 local terms energy: -710.236325 where: bonds (distance) C4'-P energy: -121.524 bonds (distance) P-C4' energy: -128.416 flat angles C4'-P-C4' energy: -139.056 flat angles P-C4'-P energy: -105.798 tors. eta vs tors. theta energy: -215.443 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2453.524703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.524703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.645449 (E_RNA) where: Base-Base interactions energy: -1773.513 where: short stacking energy: -729.487 Base-Backbone interact. energy: -1.515 local terms energy: -685.617451 where: bonds (distance) C4'-P energy: -115.430 bonds (distance) P-C4' energy: -124.652 flat angles C4'-P-C4' energy: -137.662 flat angles P-C4'-P energy: -97.739 tors. eta vs tors. theta energy: -210.133 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2397.349939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.349939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.519403 (E_RNA) where: Base-Base interactions energy: -1721.895 where: short stacking energy: -710.331 Base-Backbone interact. energy: -2.258 local terms energy: -676.366447 where: bonds (distance) C4'-P energy: -130.038 bonds (distance) P-C4' energy: -111.329 flat angles C4'-P-C4' energy: -142.030 flat angles P-C4'-P energy: -92.001 tors. eta vs tors. theta energy: -200.968 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2382.506649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.506649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.941466 (E_RNA) where: Base-Base interactions energy: -1706.033 where: short stacking energy: -691.335 Base-Backbone interact. energy: -3.058 local terms energy: -675.850796 where: bonds (distance) C4'-P energy: -105.843 bonds (distance) P-C4' energy: -110.096 flat angles C4'-P-C4' energy: -147.706 flat angles P-C4'-P energy: -96.316 tors. eta vs tors. theta energy: -215.890 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2318.585452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.585452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.781317 (E_RNA) where: Base-Base interactions energy: -1650.823 where: short stacking energy: -672.140 Base-Backbone interact. energy: -1.172 local terms energy: -669.786622 where: bonds (distance) C4'-P energy: -126.134 bonds (distance) P-C4' energy: -121.931 flat angles C4'-P-C4' energy: -130.729 flat angles P-C4'-P energy: -91.639 tors. eta vs tors. theta energy: -199.353 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2261.680352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.680352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.766317 (E_RNA) where: Base-Base interactions energy: -1623.711 where: short stacking energy: -668.705 Base-Backbone interact. energy: 1.689 local terms energy: -643.744203 where: bonds (distance) C4'-P energy: -105.110 bonds (distance) P-C4' energy: -114.428 flat angles C4'-P-C4' energy: -152.335 flat angles P-C4'-P energy: -66.849 tors. eta vs tors. theta energy: -205.023 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: 393 Temperature: 1.250000 Total energy: -2184.732685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.732685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.232320 (E_RNA) where: Base-Base interactions energy: -1566.538 where: short stacking energy: -650.139 Base-Backbone interact. energy: 1.730 local terms energy: -623.424601 where: bonds (distance) C4'-P energy: -107.976 bonds (distance) P-C4' energy: -107.324 flat angles C4'-P-C4' energy: -133.917 flat angles P-C4'-P energy: -88.844 tors. eta vs tors. theta energy: -185.364 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: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -2112.641227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.641227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.061625 (E_RNA) where: Base-Base interactions energy: -1529.423 where: short stacking energy: -631.544 Base-Backbone interact. energy: -3.830 local terms energy: -584.809429 where: bonds (distance) C4'-P energy: -98.207 bonds (distance) P-C4' energy: -96.983 flat angles C4'-P-C4' energy: -118.877 flat angles P-C4'-P energy: -80.901 tors. eta vs tors. theta energy: -189.841 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: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -2022.134750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.134750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.663914 (E_RNA) where: Base-Base interactions energy: -1471.980 where: short stacking energy: -574.079 Base-Backbone interact. energy: 7.007 local terms energy: -569.691532 where: bonds (distance) C4'-P energy: -116.640 bonds (distance) P-C4' energy: -93.085 flat angles C4'-P-C4' energy: -115.805 flat angles P-C4'-P energy: -75.932 tors. eta vs tors. theta energy: -168.230 Dist. restrs. and SS energy: 12.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2601.839332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.839332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.683994 (E_RNA) where: Base-Base interactions energy: -1873.615 where: short stacking energy: -757.301 Base-Backbone interact. energy: -2.788 local terms energy: -728.280780 where: bonds (distance) C4'-P energy: -118.315 bonds (distance) P-C4' energy: -133.031 flat angles C4'-P-C4' energy: -150.699 flat angles P-C4'-P energy: -106.371 tors. eta vs tors. theta energy: -219.865 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2510.815818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.815818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.146277 (E_RNA) where: Base-Base interactions energy: -1799.563 where: short stacking energy: -754.650 Base-Backbone interact. energy: 0.351 local terms energy: -714.933668 where: bonds (distance) C4'-P energy: -110.145 bonds (distance) P-C4' energy: -137.098 flat angles C4'-P-C4' energy: -146.836 flat angles P-C4'-P energy: -109.085 tors. eta vs tors. theta energy: -211.770 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: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2453.852071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.852071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.248689 (E_RNA) where: Base-Base interactions energy: -1751.297 where: short stacking energy: -726.478 Base-Backbone interact. energy: -2.541 local terms energy: -703.411088 where: bonds (distance) C4'-P energy: -124.086 bonds (distance) P-C4' energy: -130.047 flat angles C4'-P-C4' energy: -148.029 flat angles P-C4'-P energy: -95.982 tors. eta vs tors. theta energy: -205.267 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2392.336842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.336842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.459758 (E_RNA) where: Base-Base interactions energy: -1726.236 where: short stacking energy: -729.248 Base-Backbone interact. energy: -4.372 local terms energy: -669.851775 where: bonds (distance) C4'-P energy: -109.665 bonds (distance) P-C4' energy: -100.502 flat angles C4'-P-C4' energy: -151.536 flat angles P-C4'-P energy: -99.286 tors. eta vs tors. theta energy: -208.863 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2328.417148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.417148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.439772 (E_RNA) where: Base-Base interactions energy: -1668.251 where: short stacking energy: -679.298 Base-Backbone interact. energy: -0.387 local terms energy: -663.801049 where: bonds (distance) C4'-P energy: -121.745 bonds (distance) P-C4' energy: -119.938 flat angles C4'-P-C4' energy: -135.118 flat angles P-C4'-P energy: -84.552 tors. eta vs tors. theta energy: -202.448 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: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2285.489502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.489502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.876306 (E_RNA) where: Base-Base interactions energy: -1679.086 where: short stacking energy: -696.490 Base-Backbone interact. energy: 1.498 local terms energy: -611.288269 where: bonds (distance) C4'-P energy: -98.789 bonds (distance) P-C4' energy: -100.597 flat angles C4'-P-C4' energy: -129.916 flat angles P-C4'-P energy: -87.753 tors. eta vs tors. theta energy: -194.233 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2249.170826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.170826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.724391 (E_RNA) where: Base-Base interactions energy: -1636.148 where: short stacking energy: -650.219 Base-Backbone interact. energy: -1.927 local terms energy: -616.649686 where: bonds (distance) C4'-P energy: -88.525 bonds (distance) P-C4' energy: -108.650 flat angles C4'-P-C4' energy: -128.200 flat angles P-C4'-P energy: -84.698 tors. eta vs tors. theta energy: -206.577 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -2146.912493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.912493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.665330 (E_RNA) where: Base-Base interactions energy: -1571.219 where: short stacking energy: -630.971 Base-Backbone interact. energy: 5.809 local terms energy: -584.255443 where: bonds (distance) C4'-P energy: -94.781 bonds (distance) P-C4' energy: -85.292 flat angles C4'-P-C4' energy: -128.163 flat angles P-C4'-P energy: -95.793 tors. eta vs tors. theta energy: -180.227 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -2108.847817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.847817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.597788 (E_RNA) where: Base-Base interactions energy: -1524.235 where: short stacking energy: -634.859 Base-Backbone interact. energy: -3.174 local terms energy: -587.188491 where: bonds (distance) C4'-P energy: -111.447 bonds (distance) P-C4' energy: -98.799 flat angles C4'-P-C4' energy: -120.670 flat angles P-C4'-P energy: -76.582 tors. eta vs tors. theta energy: -179.691 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -2022.534703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.534703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.322323 (E_RNA) where: Base-Base interactions energy: -1481.113 where: short stacking energy: -580.141 Base-Backbone interact. energy: -2.507 local terms energy: -547.702114 where: bonds (distance) C4'-P energy: -84.882 bonds (distance) P-C4' energy: -75.797 flat angles C4'-P-C4' energy: -136.405 flat angles P-C4'-P energy: -87.005 tors. eta vs tors. theta energy: -163.614 Dist. restrs. and SS energy: 8.788 (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: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2589.895035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.895035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.636903 (E_RNA) where: Base-Base interactions energy: -1841.631 where: short stacking energy: -765.314 Base-Backbone interact. energy: -3.066 local terms energy: -748.939740 where: bonds (distance) C4'-P energy: -129.274 bonds (distance) P-C4' energy: -135.406 flat angles C4'-P-C4' energy: -155.010 flat angles P-C4'-P energy: -110.948 tors. eta vs tors. theta energy: -218.302 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: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2520.774385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.774385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.144054 (E_RNA) where: Base-Base interactions energy: -1818.735 where: short stacking energy: -756.345 Base-Backbone interact. energy: -1.644 local terms energy: -704.764451 where: bonds (distance) C4'-P energy: -123.181 bonds (distance) P-C4' energy: -120.672 flat angles C4'-P-C4' energy: -157.104 flat angles P-C4'-P energy: -94.618 tors. eta vs tors. theta energy: -209.189 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: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2462.269762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.269762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.866592 (E_RNA) where: Base-Base interactions energy: -1760.340 where: short stacking energy: -716.854 Base-Backbone interact. energy: -2.722 local terms energy: -702.805125 where: bonds (distance) C4'-P energy: -125.375 bonds (distance) P-C4' energy: -129.287 flat angles C4'-P-C4' energy: -151.025 flat angles P-C4'-P energy: -89.730 tors. eta vs tors. theta energy: -207.388 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2410.237529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.237529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.262749 (E_RNA) where: Base-Base interactions energy: -1729.976 where: short stacking energy: -722.568 Base-Backbone interact. energy: -2.432 local terms energy: -683.854135 where: bonds (distance) C4'-P energy: -117.612 bonds (distance) P-C4' energy: -128.851 flat angles C4'-P-C4' energy: -135.840 flat angles P-C4'-P energy: -90.322 tors. eta vs tors. theta energy: -211.229 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2357.153131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.153131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.967295 (E_RNA) where: Base-Base interactions energy: -1687.024 where: short stacking energy: -695.486 Base-Backbone interact. energy: -2.804 local terms energy: -670.139457 where: bonds (distance) C4'-P energy: -102.989 bonds (distance) P-C4' energy: -111.801 flat angles C4'-P-C4' energy: -149.264 flat angles P-C4'-P energy: -97.713 tors. eta vs tors. theta energy: -208.372 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: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2280.540604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.540604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.002717 (E_RNA) where: Base-Base interactions energy: -1637.195 where: short stacking energy: -655.374 Base-Backbone interact. energy: 0.007 local terms energy: -650.815252 where: bonds (distance) C4'-P energy: -106.645 bonds (distance) P-C4' energy: -116.086 flat angles C4'-P-C4' energy: -141.498 flat angles P-C4'-P energy: -86.703 tors. eta vs tors. theta energy: -199.883 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: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2254.872226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.872226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.948411 (E_RNA) where: Base-Base interactions energy: -1623.530 where: short stacking energy: -674.495 Base-Backbone interact. energy: 1.765 local terms energy: -636.182938 where: bonds (distance) C4'-P energy: -118.891 bonds (distance) P-C4' energy: -113.925 flat angles C4'-P-C4' energy: -135.836 flat angles P-C4'-P energy: -83.882 tors. eta vs tors. theta energy: -183.649 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: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -2194.590259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.590259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.465859 (E_RNA) where: Base-Base interactions energy: -1571.777 where: short stacking energy: -663.481 Base-Backbone interact. energy: -2.901 local terms energy: -626.787550 where: bonds (distance) C4'-P energy: -102.224 bonds (distance) P-C4' energy: -101.125 flat angles C4'-P-C4' energy: -147.153 flat angles P-C4'-P energy: -72.847 tors. eta vs tors. theta energy: -203.439 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -2099.128709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.128709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.788325 (E_RNA) where: Base-Base interactions energy: -1527.605 where: short stacking energy: -603.977 Base-Backbone interact. energy: -3.739 local terms energy: -575.444267 where: bonds (distance) C4'-P energy: -97.248 bonds (distance) P-C4' energy: -110.268 flat angles C4'-P-C4' energy: -123.212 flat angles P-C4'-P energy: -70.961 tors. eta vs tors. theta energy: -173.756 Dist. restrs. and SS energy: 7.660 (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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -2033.660608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.660608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.562465 (E_RNA) where: Base-Base interactions energy: -1465.213 where: short stacking energy: -573.638 Base-Backbone interact. energy: -1.697 local terms energy: -573.652667 where: bonds (distance) C4'-P energy: -106.184 bonds (distance) P-C4' energy: -106.138 flat angles C4'-P-C4' energy: -116.191 flat angles P-C4'-P energy: -74.200 tors. eta vs tors. theta energy: -170.939 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2555.629041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.629041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.242343 (E_RNA) where: Base-Base interactions energy: -1829.185 where: short stacking energy: -752.861 Base-Backbone interact. energy: -1.294 local terms energy: -726.762787 where: bonds (distance) C4'-P energy: -133.502 bonds (distance) P-C4' energy: -130.011 flat angles C4'-P-C4' energy: -149.608 flat angles P-C4'-P energy: -98.465 tors. eta vs tors. theta energy: -215.177 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2514.521946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.521946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.159227 (E_RNA) where: Base-Base interactions energy: -1796.474 where: short stacking energy: -740.104 Base-Backbone interact. energy: -2.569 local terms energy: -718.115391 where: bonds (distance) C4'-P energy: -132.608 bonds (distance) P-C4' energy: -126.629 flat angles C4'-P-C4' energy: -137.985 flat angles P-C4'-P energy: -101.431 tors. eta vs tors. theta energy: -219.462 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: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2450.270195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.270195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.999032 (E_RNA) where: Base-Base interactions energy: -1751.069 where: short stacking energy: -725.974 Base-Backbone interact. energy: -1.171 local terms energy: -700.758724 where: bonds (distance) C4'-P energy: -115.645 bonds (distance) P-C4' energy: -122.981 flat angles C4'-P-C4' energy: -148.013 flat angles P-C4'-P energy: -99.395 tors. eta vs tors. theta energy: -214.725 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2402.492824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.492824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.176946 (E_RNA) where: Base-Base interactions energy: -1724.975 where: short stacking energy: -695.569 Base-Backbone interact. energy: 1.139 local terms energy: -685.341381 where: bonds (distance) C4'-P energy: -126.594 bonds (distance) P-C4' energy: -114.144 flat angles C4'-P-C4' energy: -141.442 flat angles P-C4'-P energy: -93.012 tors. eta vs tors. theta energy: -210.149 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2348.320601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.320601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.329359 (E_RNA) where: Base-Base interactions energy: -1674.353 where: short stacking energy: -704.409 Base-Backbone interact. energy: -4.784 local terms energy: -672.192288 where: bonds (distance) C4'-P energy: -116.291 bonds (distance) P-C4' energy: -119.857 flat angles C4'-P-C4' energy: -139.177 flat angles P-C4'-P energy: -87.407 tors. eta vs tors. theta energy: -209.460 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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2309.926288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.926288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.424254 (E_RNA) where: Base-Base interactions energy: -1671.100 where: short stacking energy: -705.048 Base-Backbone interact. energy: 0.954 local terms energy: -643.277636 where: bonds (distance) C4'-P energy: -107.877 bonds (distance) P-C4' energy: -104.750 flat angles C4'-P-C4' energy: -144.044 flat angles P-C4'-P energy: -90.402 tors. eta vs tors. theta energy: -196.204 Dist. restrs. and SS energy: 3.498 (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: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2213.395329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.395329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.793560 (E_RNA) where: Base-Base interactions energy: -1601.266 where: short stacking energy: -653.073 Base-Backbone interact. energy: -2.922 local terms energy: -614.606201 where: bonds (distance) C4'-P energy: -98.162 bonds (distance) P-C4' energy: -104.947 flat angles C4'-P-C4' energy: -140.279 flat angles P-C4'-P energy: -84.298 tors. eta vs tors. theta energy: -186.920 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -2138.234913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.234913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.637112 (E_RNA) where: Base-Base interactions energy: -1553.362 where: short stacking energy: -635.410 Base-Backbone interact. energy: 0.566 local terms energy: -590.841433 where: bonds (distance) C4'-P energy: -102.192 bonds (distance) P-C4' energy: -115.539 flat angles C4'-P-C4' energy: -122.357 flat angles P-C4'-P energy: -81.175 tors. eta vs tors. theta energy: -169.578 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -2114.945368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.945368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.344336 (E_RNA) where: Base-Base interactions energy: -1539.888 where: short stacking energy: -614.877 Base-Backbone interact. energy: -2.676 local terms energy: -577.780096 where: bonds (distance) C4'-P energy: -98.579 bonds (distance) P-C4' energy: -97.279 flat angles C4'-P-C4' energy: -136.177 flat angles P-C4'-P energy: -70.358 tors. eta vs tors. theta energy: -175.387 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -2038.623895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.623895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.604892 (E_RNA) where: Base-Base interactions energy: -1449.231 where: short stacking energy: -604.382 Base-Backbone interact. energy: -1.115 local terms energy: -599.259189 where: bonds (distance) C4'-P energy: -112.964 bonds (distance) P-C4' energy: -112.119 flat angles C4'-P-C4' energy: -120.192 flat angles P-C4'-P energy: -82.670 tors. eta vs tors. theta energy: -171.315 Dist. restrs. and SS energy: 10.981 (S_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: 397 Temperature: 0.900000 Total energy: -2579.059370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.059370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.033287 (E_RNA) where: Base-Base interactions energy: -1834.143 where: short stacking energy: -764.879 Base-Backbone interact. energy: -1.186 local terms energy: -746.704785 where: bonds (distance) C4'-P energy: -133.838 bonds (distance) P-C4' energy: -142.167 flat angles C4'-P-C4' energy: -157.633 flat angles P-C4'-P energy: -100.810 tors. eta vs tors. theta energy: -212.256 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2550.688791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.688791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.141908 (E_RNA) where: Base-Base interactions energy: -1816.596 where: short stacking energy: -744.070 Base-Backbone interact. energy: -1.986 local terms energy: -734.560695 where: bonds (distance) C4'-P energy: -133.258 bonds (distance) P-C4' energy: -138.684 flat angles C4'-P-C4' energy: -155.306 flat angles P-C4'-P energy: -101.400 tors. eta vs tors. theta energy: -205.913 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: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2468.756130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.756130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.550286 (E_RNA) where: Base-Base interactions energy: -1747.003 where: short stacking energy: -735.013 Base-Backbone interact. energy: -2.275 local terms energy: -723.272939 where: bonds (distance) C4'-P energy: -132.321 bonds (distance) P-C4' energy: -125.554 flat angles C4'-P-C4' energy: -147.067 flat angles P-C4'-P energy: -107.226 tors. eta vs tors. theta energy: -211.104 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2399.253549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.253549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.922973 (E_RNA) where: Base-Base interactions energy: -1745.244 where: short stacking energy: -695.029 Base-Backbone interact. energy: -1.546 local terms energy: -658.133361 where: bonds (distance) C4'-P energy: -96.257 bonds (distance) P-C4' energy: -114.146 flat angles C4'-P-C4' energy: -143.029 flat angles P-C4'-P energy: -102.210 tors. eta vs tors. theta energy: -202.491 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2349.131772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.131772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.852252 (E_RNA) where: Base-Base interactions energy: -1679.118 where: short stacking energy: -695.784 Base-Backbone interact. energy: -3.261 local terms energy: -669.473762 where: bonds (distance) C4'-P energy: -101.884 bonds (distance) P-C4' energy: -121.469 flat angles C4'-P-C4' energy: -142.378 flat angles P-C4'-P energy: -96.990 tors. eta vs tors. theta energy: -206.752 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2277.561427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.561427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.583990 (E_RNA) where: Base-Base interactions energy: -1617.122 where: short stacking energy: -666.024 Base-Backbone interact. energy: -2.890 local terms energy: -664.572536 where: bonds (distance) C4'-P energy: -97.326 bonds (distance) P-C4' energy: -121.697 flat angles C4'-P-C4' energy: -148.287 flat angles P-C4'-P energy: -94.727 tors. eta vs tors. theta energy: -202.535 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2211.346855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.346855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.903072 (E_RNA) where: Base-Base interactions energy: -1597.898 where: short stacking energy: -645.121 Base-Backbone interact. energy: 1.009 local terms energy: -620.014114 where: bonds (distance) C4'-P energy: -119.943 bonds (distance) P-C4' energy: -103.461 flat angles C4'-P-C4' energy: -130.769 flat angles P-C4'-P energy: -87.167 tors. eta vs tors. theta energy: -178.674 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: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2176.847697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.847697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.185327 (E_RNA) where: Base-Base interactions energy: -1593.581 where: short stacking energy: -655.698 Base-Backbone interact. energy: -3.174 local terms energy: -585.430046 where: bonds (distance) C4'-P energy: -90.035 bonds (distance) P-C4' energy: -102.368 flat angles C4'-P-C4' energy: -121.650 flat angles P-C4'-P energy: -76.593 tors. eta vs tors. theta energy: -194.784 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -2078.248620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.248620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.426336 (E_RNA) where: Base-Base interactions energy: -1566.856 where: short stacking energy: -612.785 Base-Backbone interact. energy: -0.399 local terms energy: -516.170599 where: bonds (distance) C4'-P energy: -101.703 bonds (distance) P-C4' energy: -76.205 flat angles C4'-P-C4' energy: -113.815 flat angles P-C4'-P energy: -61.679 tors. eta vs tors. theta energy: -162.769 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -2031.964570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.964570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.811122 (E_RNA) where: Base-Base interactions energy: -1491.152 where: short stacking energy: -566.637 Base-Backbone interact. energy: -0.919 local terms energy: -549.739879 where: bonds (distance) C4'-P energy: -99.409 bonds (distance) P-C4' energy: -101.922 flat angles C4'-P-C4' energy: -108.508 flat angles P-C4'-P energy: -77.646 tors. eta vs tors. theta energy: -162.255 Dist. restrs. and SS energy: 9.847 (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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2566.013461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.013461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.878687 (E_RNA) where: Base-Base interactions energy: -1848.524 where: short stacking energy: -762.923 Base-Backbone interact. energy: -3.106 local terms energy: -717.248793 where: bonds (distance) C4'-P energy: -133.104 bonds (distance) P-C4' energy: -105.092 flat angles C4'-P-C4' energy: -155.980 flat angles P-C4'-P energy: -108.509 tors. eta vs tors. theta energy: -214.564 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: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2517.980715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.980715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.855662 (E_RNA) where: Base-Base interactions energy: -1804.632 where: short stacking energy: -746.137 Base-Backbone interact. energy: -3.210 local terms energy: -713.013747 where: bonds (distance) C4'-P energy: -111.600 bonds (distance) P-C4' energy: -125.821 flat angles C4'-P-C4' energy: -146.856 flat angles P-C4'-P energy: -108.068 tors. eta vs tors. theta energy: -220.668 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2474.391299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.391299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.265772 (E_RNA) where: Base-Base interactions energy: -1767.695 where: short stacking energy: -726.133 Base-Backbone interact. energy: 0.139 local terms energy: -709.709363 where: bonds (distance) C4'-P energy: -128.330 bonds (distance) P-C4' energy: -134.046 flat angles C4'-P-C4' energy: -150.036 flat angles P-C4'-P energy: -91.081 tors. eta vs tors. theta energy: -206.217 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2399.123369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.123369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.955085 (E_RNA) where: Base-Base interactions energy: -1734.024 where: short stacking energy: -720.840 Base-Backbone interact. energy: -3.064 local terms energy: -670.867388 where: bonds (distance) C4'-P energy: -105.980 bonds (distance) P-C4' energy: -117.137 flat angles C4'-P-C4' energy: -139.121 flat angles P-C4'-P energy: -97.390 tors. eta vs tors. theta energy: -211.239 Dist. restrs. and SS energy: 8.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2369.320694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.320694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.304338 (E_RNA) where: Base-Base interactions energy: -1718.780 where: short stacking energy: -700.544 Base-Backbone interact. energy: -1.743 local terms energy: -651.782230 where: bonds (distance) C4'-P energy: -116.319 bonds (distance) P-C4' energy: -91.004 flat angles C4'-P-C4' energy: -151.801 flat angles P-C4'-P energy: -87.499 tors. eta vs tors. theta energy: -205.160 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: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2304.151578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.151578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.333173 (E_RNA) where: Base-Base interactions energy: -1656.995 where: short stacking energy: -659.741 Base-Backbone interact. energy: -1.780 local terms energy: -654.557793 where: bonds (distance) C4'-P energy: -103.683 bonds (distance) P-C4' energy: -113.669 flat angles C4'-P-C4' energy: -142.144 flat angles P-C4'-P energy: -102.112 tors. eta vs tors. theta energy: -192.950 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -2257.244577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.244577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.123909 (E_RNA) where: Base-Base interactions energy: -1637.701 where: short stacking energy: -674.983 Base-Backbone interact. energy: -4.180 local terms energy: -618.242388 where: bonds (distance) C4'-P energy: -102.152 bonds (distance) P-C4' energy: -108.508 flat angles C4'-P-C4' energy: -132.455 flat angles P-C4'-P energy: -81.312 tors. eta vs tors. theta energy: -193.816 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: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -2178.890276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.890276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.939422 (E_RNA) where: Base-Base interactions energy: -1579.082 where: short stacking energy: -645.082 Base-Backbone interact. energy: -1.653 local terms energy: -601.204778 where: bonds (distance) C4'-P energy: -109.282 bonds (distance) P-C4' energy: -110.706 flat angles C4'-P-C4' energy: -132.407 flat angles P-C4'-P energy: -67.770 tors. eta vs tors. theta energy: -181.040 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: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -2078.367589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.367589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.537036 (E_RNA) where: Base-Base interactions energy: -1554.184 where: short stacking energy: -625.301 Base-Backbone interact. energy: -3.874 local terms energy: -528.479163 where: bonds (distance) C4'-P energy: -98.804 bonds (distance) P-C4' energy: -70.561 flat angles C4'-P-C4' energy: -125.452 flat angles P-C4'-P energy: -56.414 tors. eta vs tors. theta energy: -177.248 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -2015.438777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.438777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.995807 (E_RNA) where: Base-Base interactions energy: -1460.155 where: short stacking energy: -576.914 Base-Backbone interact. energy: 4.867 local terms energy: -566.708749 where: bonds (distance) C4'-P energy: -98.054 bonds (distance) P-C4' energy: -116.259 flat angles C4'-P-C4' energy: -121.613 flat angles P-C4'-P energy: -70.246 tors. eta vs tors. theta energy: -160.537 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2587.185072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.185072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.292925 (E_RNA) where: Base-Base interactions energy: -1856.784 where: short stacking energy: -778.563 Base-Backbone interact. energy: -2.755 local terms energy: -730.753964 where: bonds (distance) C4'-P energy: -133.180 bonds (distance) P-C4' energy: -130.961 flat angles C4'-P-C4' energy: -150.231 flat angles P-C4'-P energy: -95.039 tors. eta vs tors. theta energy: -221.343 Dist. restrs. and SS energy: 3.108 (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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2516.313457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.313457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.836728 (E_RNA) where: Base-Base interactions energy: -1808.541 where: short stacking energy: -738.704 Base-Backbone interact. energy: -4.446 local terms energy: -707.849413 where: bonds (distance) C4'-P energy: -108.838 bonds (distance) P-C4' energy: -121.970 flat angles C4'-P-C4' energy: -157.219 flat angles P-C4'-P energy: -106.965 tors. eta vs tors. theta energy: -212.857 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2453.627544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.627544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.698289 (E_RNA) where: Base-Base interactions energy: -1749.749 where: short stacking energy: -713.373 Base-Backbone interact. energy: -3.290 local terms energy: -703.658963 where: bonds (distance) C4'-P energy: -122.986 bonds (distance) P-C4' energy: -108.631 flat angles C4'-P-C4' energy: -156.118 flat angles P-C4'-P energy: -100.931 tors. eta vs tors. theta energy: -214.994 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: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2413.612018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.612018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.631898 (E_RNA) where: Base-Base interactions energy: -1701.591 where: short stacking energy: -717.701 Base-Backbone interact. energy: -4.993 local terms energy: -716.046953 where: bonds (distance) C4'-P energy: -132.152 bonds (distance) P-C4' energy: -124.417 flat angles C4'-P-C4' energy: -151.279 flat angles P-C4'-P energy: -86.091 tors. eta vs tors. theta energy: -222.107 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: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2342.472879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.472879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.287679 (E_RNA) where: Base-Base interactions energy: -1688.142 where: short stacking energy: -687.984 Base-Backbone interact. energy: -3.933 local terms energy: -657.212874 where: bonds (distance) C4'-P energy: -110.937 bonds (distance) P-C4' energy: -110.493 flat angles C4'-P-C4' energy: -138.332 flat angles P-C4'-P energy: -88.255 tors. eta vs tors. theta energy: -209.196 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2296.505185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.505185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.292304 (E_RNA) where: Base-Base interactions energy: -1669.411 where: short stacking energy: -661.691 Base-Backbone interact. energy: -1.315 local terms energy: -629.565691 where: bonds (distance) C4'-P energy: -111.648 bonds (distance) P-C4' energy: -105.263 flat angles C4'-P-C4' energy: -133.170 flat angles P-C4'-P energy: -83.779 tors. eta vs tors. theta energy: -195.706 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: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2232.563573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.563573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.342164 (E_RNA) where: Base-Base interactions energy: -1599.887 where: short stacking energy: -668.246 Base-Backbone interact. energy: 0.997 local terms energy: -635.452074 where: bonds (distance) C4'-P energy: -96.255 bonds (distance) P-C4' energy: -117.580 flat angles C4'-P-C4' energy: -137.901 flat angles P-C4'-P energy: -87.653 tors. eta vs tors. theta energy: -196.063 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -2155.371725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.371725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.449599 (E_RNA) where: Base-Base interactions energy: -1566.608 where: short stacking energy: -625.452 Base-Backbone interact. energy: -2.138 local terms energy: -591.703926 where: bonds (distance) C4'-P energy: -101.623 bonds (distance) P-C4' energy: -112.181 flat angles C4'-P-C4' energy: -128.393 flat angles P-C4'-P energy: -75.342 tors. eta vs tors. theta energy: -174.165 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -2103.573242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.573242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.874421 (E_RNA) where: Base-Base interactions energy: -1551.131 where: short stacking energy: -621.253 Base-Backbone interact. energy: -1.558 local terms energy: -555.185997 where: bonds (distance) C4'-P energy: -84.725 bonds (distance) P-C4' energy: -90.518 flat angles C4'-P-C4' energy: -124.730 flat angles P-C4'-P energy: -83.196 tors. eta vs tors. theta energy: -172.017 Dist. restrs. and SS energy: 4.301 (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: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -2012.254727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.254727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.918671 (E_RNA) where: Base-Base interactions energy: -1508.185 where: short stacking energy: -585.042 Base-Backbone interact. energy: 0.182 local terms energy: -505.915835 where: bonds (distance) C4'-P energy: -73.320 bonds (distance) P-C4' energy: -91.909 flat angles C4'-P-C4' energy: -118.643 flat angles P-C4'-P energy: -64.029 tors. eta vs tors. theta energy: -158.015 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2576.592682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.592682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.066185 (E_RNA) where: Base-Base interactions energy: -1849.026 where: short stacking energy: -767.792 Base-Backbone interact. energy: -1.611 local terms energy: -728.428792 where: bonds (distance) C4'-P energy: -118.822 bonds (distance) P-C4' energy: -136.740 flat angles C4'-P-C4' energy: -154.512 flat angles P-C4'-P energy: -102.373 tors. eta vs tors. theta energy: -215.983 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: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2529.568088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.568088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.280747 (E_RNA) where: Base-Base interactions energy: -1799.048 where: short stacking energy: -746.880 Base-Backbone interact. energy: 0.385 local terms energy: -733.617953 where: bonds (distance) C4'-P energy: -125.329 bonds (distance) P-C4' energy: -133.156 flat angles C4'-P-C4' energy: -149.761 flat angles P-C4'-P energy: -112.649 tors. eta vs tors. theta energy: -212.723 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2481.447827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.447827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.197082 (E_RNA) where: Base-Base interactions energy: -1782.502 where: short stacking energy: -727.867 Base-Backbone interact. energy: -3.183 local terms energy: -697.512088 where: bonds (distance) C4'-P energy: -131.046 bonds (distance) P-C4' energy: -112.237 flat angles C4'-P-C4' energy: -140.580 flat angles P-C4'-P energy: -101.253 tors. eta vs tors. theta energy: -212.396 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2412.646331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.646331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.249748 (E_RNA) where: Base-Base interactions energy: -1736.705 where: short stacking energy: -725.768 Base-Backbone interact. energy: 1.087 local terms energy: -685.632723 where: bonds (distance) C4'-P energy: -111.309 bonds (distance) P-C4' energy: -104.441 flat angles C4'-P-C4' energy: -145.148 flat angles P-C4'-P energy: -108.318 tors. eta vs tors. theta energy: -216.416 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2385.810688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.810688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.876879 (E_RNA) where: Base-Base interactions energy: -1708.770 where: short stacking energy: -690.952 Base-Backbone interact. energy: -1.564 local terms energy: -677.542412 where: bonds (distance) C4'-P energy: -110.367 bonds (distance) P-C4' energy: -128.204 flat angles C4'-P-C4' energy: -140.672 flat angles P-C4'-P energy: -89.185 tors. eta vs tors. theta energy: -209.115 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2306.234149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.234149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.986496 (E_RNA) where: Base-Base interactions energy: -1668.949 where: short stacking energy: -699.940 Base-Backbone interact. energy: -3.020 local terms energy: -642.017912 where: bonds (distance) C4'-P energy: -108.595 bonds (distance) P-C4' energy: -110.086 flat angles C4'-P-C4' energy: -132.082 flat angles P-C4'-P energy: -88.892 tors. eta vs tors. theta energy: -202.364 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2235.144077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.144077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.863900 (E_RNA) where: Base-Base interactions energy: -1641.116 where: short stacking energy: -666.007 Base-Backbone interact. energy: -3.065 local terms energy: -595.683346 where: bonds (distance) C4'-P energy: -98.338 bonds (distance) P-C4' energy: -99.981 flat angles C4'-P-C4' energy: -138.767 flat angles P-C4'-P energy: -65.620 tors. eta vs tors. theta energy: -192.977 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: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2191.043673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.043673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.267538 (E_RNA) where: Base-Base interactions energy: -1590.085 where: short stacking energy: -648.484 Base-Backbone interact. energy: -0.970 local terms energy: -604.212772 where: bonds (distance) C4'-P energy: -111.293 bonds (distance) P-C4' energy: -110.564 flat angles C4'-P-C4' energy: -132.140 flat angles P-C4'-P energy: -76.007 tors. eta vs tors. theta energy: -174.209 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -2137.055793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.055793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.352347 (E_RNA) where: Base-Base interactions energy: -1547.850 where: short stacking energy: -650.107 Base-Backbone interact. energy: 1.019 local terms energy: -593.521478 where: bonds (distance) C4'-P energy: -92.943 bonds (distance) P-C4' energy: -106.715 flat angles C4'-P-C4' energy: -120.558 flat angles P-C4'-P energy: -80.667 tors. eta vs tors. theta energy: -192.639 Dist. restrs. and SS energy: 3.297 (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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -2038.143674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.143674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.251860 (E_RNA) where: Base-Base interactions energy: -1475.144 where: short stacking energy: -599.068 Base-Backbone interact. energy: 3.399 local terms energy: -573.505904 where: bonds (distance) C4'-P energy: -93.568 bonds (distance) P-C4' energy: -105.198 flat angles C4'-P-C4' energy: -121.604 flat angles P-C4'-P energy: -79.256 tors. eta vs tors. theta energy: -173.879 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2544.785090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.785090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.455232 (E_RNA) where: Base-Base interactions energy: -1832.385 where: short stacking energy: -740.875 Base-Backbone interact. energy: -2.981 local terms energy: -711.089288 where: bonds (distance) C4'-P energy: -126.025 bonds (distance) P-C4' energy: -126.214 flat angles C4'-P-C4' energy: -152.247 flat angles P-C4'-P energy: -101.312 tors. eta vs tors. theta energy: -205.292 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2516.049780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.049780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.968673 (E_RNA) where: Base-Base interactions energy: -1810.712 where: short stacking energy: -743.862 Base-Backbone interact. energy: -0.177 local terms energy: -708.079959 where: bonds (distance) C4'-P energy: -118.142 bonds (distance) P-C4' energy: -116.903 flat angles C4'-P-C4' energy: -147.367 flat angles P-C4'-P energy: -110.137 tors. eta vs tors. theta energy: -215.532 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2494.868779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.868779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.806444 (E_RNA) where: Base-Base interactions energy: -1782.197 where: short stacking energy: -734.391 Base-Backbone interact. energy: -2.380 local terms energy: -713.228767 where: bonds (distance) C4'-P energy: -125.906 bonds (distance) P-C4' energy: -128.033 flat angles C4'-P-C4' energy: -149.658 flat angles P-C4'-P energy: -94.103 tors. eta vs tors. theta energy: -215.529 Dist. restrs. and SS energy: 2.938 (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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2424.416120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.416120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.870010 (E_RNA) where: Base-Base interactions energy: -1753.366 where: short stacking energy: -726.442 Base-Backbone interact. energy: -1.470 local terms energy: -680.033891 where: bonds (distance) C4'-P energy: -113.424 bonds (distance) P-C4' energy: -125.315 flat angles C4'-P-C4' energy: -145.086 flat angles P-C4'-P energy: -95.058 tors. eta vs tors. theta energy: -201.152 Dist. restrs. and SS energy: 10.454 (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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2359.340919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.340919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.683121 (E_RNA) where: Base-Base interactions energy: -1678.747 where: short stacking energy: -683.813 Base-Backbone interact. energy: 0.393 local terms energy: -685.328294 where: bonds (distance) C4'-P energy: -120.399 bonds (distance) P-C4' energy: -129.295 flat angles C4'-P-C4' energy: -136.172 flat angles P-C4'-P energy: -95.698 tors. eta vs tors. theta energy: -203.765 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: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2303.081491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.081491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.775959 (E_RNA) where: Base-Base interactions energy: -1687.610 where: short stacking energy: -699.610 Base-Backbone interact. energy: -1.360 local terms energy: -617.806378 where: bonds (distance) C4'-P energy: -100.910 bonds (distance) P-C4' energy: -93.152 flat angles C4'-P-C4' energy: -134.472 flat angles P-C4'-P energy: -87.981 tors. eta vs tors. theta energy: -201.291 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2242.920837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.920837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.048122 (E_RNA) where: Base-Base interactions energy: -1617.179 where: short stacking energy: -637.946 Base-Backbone interact. energy: 1.634 local terms energy: -632.502941 where: bonds (distance) C4'-P energy: -120.187 bonds (distance) P-C4' energy: -100.526 flat angles C4'-P-C4' energy: -127.414 flat angles P-C4'-P energy: -84.249 tors. eta vs tors. theta energy: -200.127 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -2165.454611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.454611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.643542 (E_RNA) where: Base-Base interactions energy: -1557.056 where: short stacking energy: -617.964 Base-Backbone interact. energy: -3.613 local terms energy: -610.974902 where: bonds (distance) C4'-P energy: -98.356 bonds (distance) P-C4' energy: -106.879 flat angles C4'-P-C4' energy: -136.122 flat angles P-C4'-P energy: -85.470 tors. eta vs tors. theta energy: -184.147 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -2097.191090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.191090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.284185 (E_RNA) where: Base-Base interactions energy: -1519.846 where: short stacking energy: -642.435 Base-Backbone interact. energy: 12.871 local terms energy: -596.309456 where: bonds (distance) C4'-P energy: -106.959 bonds (distance) P-C4' energy: -99.250 flat angles C4'-P-C4' energy: -127.270 flat angles P-C4'-P energy: -81.264 tors. eta vs tors. theta energy: -181.567 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -2075.509188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.509188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.596346 (E_RNA) where: Base-Base interactions energy: -1482.860 where: short stacking energy: -591.753 Base-Backbone interact. energy: 1.187 local terms energy: -598.923528 where: bonds (distance) C4'-P energy: -89.848 bonds (distance) P-C4' energy: -119.439 flat angles C4'-P-C4' energy: -122.755 flat angles P-C4'-P energy: -85.293 tors. eta vs tors. theta energy: -181.588 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2567.363277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.363277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.032096 (E_RNA) where: Base-Base interactions energy: -1834.224 where: short stacking energy: -763.957 Base-Backbone interact. energy: -1.467 local terms energy: -734.340828 where: bonds (distance) C4'-P energy: -130.957 bonds (distance) P-C4' energy: -124.318 flat angles C4'-P-C4' energy: -150.791 flat angles P-C4'-P energy: -107.912 tors. eta vs tors. theta energy: -220.363 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2532.338357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.338357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.642512 (E_RNA) where: Base-Base interactions energy: -1804.851 where: short stacking energy: -739.737 Base-Backbone interact. energy: -2.652 local terms energy: -727.139648 where: bonds (distance) C4'-P energy: -127.420 bonds (distance) P-C4' energy: -123.956 flat angles C4'-P-C4' energy: -157.451 flat angles P-C4'-P energy: -100.410 tors. eta vs tors. theta energy: -217.902 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2491.207060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.207060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.719281 (E_RNA) where: Base-Base interactions energy: -1786.916 where: short stacking energy: -744.575 Base-Backbone interact. energy: -0.590 local terms energy: -705.212760 where: bonds (distance) C4'-P energy: -102.312 bonds (distance) P-C4' energy: -135.910 flat angles C4'-P-C4' energy: -153.182 flat angles P-C4'-P energy: -97.759 tors. eta vs tors. theta energy: -216.050 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2407.159492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.159492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.030981 (E_RNA) where: Base-Base interactions energy: -1744.828 where: short stacking energy: -716.846 Base-Backbone interact. energy: -2.017 local terms energy: -668.186156 where: bonds (distance) C4'-P energy: -115.224 bonds (distance) P-C4' energy: -109.407 flat angles C4'-P-C4' energy: -149.163 flat angles P-C4'-P energy: -91.620 tors. eta vs tors. theta energy: -202.771 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2338.186476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.186476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.880638 (E_RNA) where: Base-Base interactions energy: -1688.684 where: short stacking energy: -705.057 Base-Backbone interact. energy: 3.114 local terms energy: -658.310769 where: bonds (distance) C4'-P energy: -101.753 bonds (distance) P-C4' energy: -127.014 flat angles C4'-P-C4' energy: -145.853 flat angles P-C4'-P energy: -76.420 tors. eta vs tors. theta energy: -207.270 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: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2304.699492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.699492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.996258 (E_RNA) where: Base-Base interactions energy: -1670.591 where: short stacking energy: -677.582 Base-Backbone interact. energy: -2.690 local terms energy: -635.715296 where: bonds (distance) C4'-P energy: -101.408 bonds (distance) P-C4' energy: -109.218 flat angles C4'-P-C4' energy: -137.344 flat angles P-C4'-P energy: -98.896 tors. eta vs tors. theta energy: -188.849 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2284.063665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.063665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.237237 (E_RNA) where: Base-Base interactions energy: -1653.910 where: short stacking energy: -674.383 Base-Backbone interact. energy: -2.336 local terms energy: -630.991161 where: bonds (distance) C4'-P energy: -110.728 bonds (distance) P-C4' energy: -95.414 flat angles C4'-P-C4' energy: -137.785 flat angles P-C4'-P energy: -100.740 tors. eta vs tors. theta energy: -186.325 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -2138.218464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.218464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.772093 (E_RNA) where: Base-Base interactions energy: -1546.750 where: short stacking energy: -630.269 Base-Backbone interact. energy: -0.191 local terms energy: -595.831343 where: bonds (distance) C4'-P energy: -102.095 bonds (distance) P-C4' energy: -111.329 flat angles C4'-P-C4' energy: -121.289 flat angles P-C4'-P energy: -79.472 tors. eta vs tors. theta energy: -181.647 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: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -2087.459303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.459303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.392054 (E_RNA) where: Base-Base interactions energy: -1514.132 where: short stacking energy: -612.292 Base-Backbone interact. energy: -1.164 local terms energy: -577.095815 where: bonds (distance) C4'-P energy: -90.583 bonds (distance) P-C4' energy: -99.804 flat angles C4'-P-C4' energy: -141.263 flat angles P-C4'-P energy: -70.057 tors. eta vs tors. theta energy: -175.389 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: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -2043.229951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.229951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.614794 (E_RNA) where: Base-Base interactions energy: -1458.717 where: short stacking energy: -594.714 Base-Backbone interact. energy: -2.267 local terms energy: -589.631296 where: bonds (distance) C4'-P energy: -99.735 bonds (distance) P-C4' energy: -100.681 flat angles C4'-P-C4' energy: -127.861 flat angles P-C4'-P energy: -91.445 tors. eta vs tors. theta energy: -169.910 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2555.608831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.608831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.633667 (E_RNA) where: Base-Base interactions energy: -1815.630 where: short stacking energy: -748.301 Base-Backbone interact. energy: -2.071 local terms energy: -739.933283 where: bonds (distance) C4'-P energy: -131.118 bonds (distance) P-C4' energy: -129.291 flat angles C4'-P-C4' energy: -160.832 flat angles P-C4'-P energy: -99.952 tors. eta vs tors. theta energy: -218.740 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2505.713244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.713244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.390283 (E_RNA) where: Base-Base interactions energy: -1787.583 where: short stacking energy: -760.477 Base-Backbone interact. energy: -2.979 local terms energy: -716.828103 where: bonds (distance) C4'-P energy: -133.510 bonds (distance) P-C4' energy: -116.343 flat angles C4'-P-C4' energy: -152.603 flat angles P-C4'-P energy: -94.741 tors. eta vs tors. theta energy: -219.631 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2472.435693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.435693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.736483 (E_RNA) where: Base-Base interactions energy: -1805.356 where: short stacking energy: -753.960 Base-Backbone interact. energy: -3.507 local terms energy: -665.873483 where: bonds (distance) C4'-P energy: -109.344 bonds (distance) P-C4' energy: -117.436 flat angles C4'-P-C4' energy: -145.367 flat angles P-C4'-P energy: -92.214 tors. eta vs tors. theta energy: -201.513 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2402.893932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.893932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.706905 (E_RNA) where: Base-Base interactions energy: -1731.863 where: short stacking energy: -702.369 Base-Backbone interact. energy: -0.214 local terms energy: -679.629625 where: bonds (distance) C4'-P energy: -117.475 bonds (distance) P-C4' energy: -111.188 flat angles C4'-P-C4' energy: -145.085 flat angles P-C4'-P energy: -101.481 tors. eta vs tors. theta energy: -204.400 Dist. restrs. and SS energy: 8.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2365.584764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.584764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.184816 (E_RNA) where: Base-Base interactions energy: -1717.380 where: short stacking energy: -695.656 Base-Backbone interact. energy: -0.276 local terms energy: -653.529489 where: bonds (distance) C4'-P energy: -101.079 bonds (distance) P-C4' energy: -116.803 flat angles C4'-P-C4' energy: -138.717 flat angles P-C4'-P energy: -89.328 tors. eta vs tors. theta energy: -207.602 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: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2276.840505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.840505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.166966 (E_RNA) where: Base-Base interactions energy: -1634.219 where: short stacking energy: -694.304 Base-Backbone interact. energy: 1.689 local terms energy: -648.636972 where: bonds (distance) C4'-P energy: -108.957 bonds (distance) P-C4' energy: -116.131 flat angles C4'-P-C4' energy: -139.156 flat angles P-C4'-P energy: -89.219 tors. eta vs tors. theta energy: -195.174 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2225.507340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.507340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.977485 (E_RNA) where: Base-Base interactions energy: -1590.604 where: short stacking energy: -661.798 Base-Backbone interact. energy: -1.288 local terms energy: -641.086060 where: bonds (distance) C4'-P energy: -95.588 bonds (distance) P-C4' energy: -122.271 flat angles C4'-P-C4' energy: -135.174 flat angles P-C4'-P energy: -90.867 tors. eta vs tors. theta energy: -197.186 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2159.762793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.762793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.985462 (E_RNA) where: Base-Base interactions energy: -1544.495 where: short stacking energy: -633.166 Base-Backbone interact. energy: -0.979 local terms energy: -617.511373 where: bonds (distance) C4'-P energy: -129.146 bonds (distance) P-C4' energy: -91.325 flat angles C4'-P-C4' energy: -127.889 flat angles P-C4'-P energy: -84.814 tors. eta vs tors. theta energy: -184.337 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -2087.919277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.919277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.311894 (E_RNA) where: Base-Base interactions energy: -1509.593 where: short stacking energy: -644.106 Base-Backbone interact. energy: 5.536 local terms energy: -588.254517 where: bonds (distance) C4'-P energy: -94.511 bonds (distance) P-C4' energy: -119.361 flat angles C4'-P-C4' energy: -123.260 flat angles P-C4'-P energy: -72.670 tors. eta vs tors. theta energy: -178.453 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: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -2047.079876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.079876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.151748 (E_RNA) where: Base-Base interactions energy: -1499.599 where: short stacking energy: -595.728 Base-Backbone interact. energy: -1.079 local terms energy: -551.473878 where: bonds (distance) C4'-P energy: -96.572 bonds (distance) P-C4' energy: -94.185 flat angles C4'-P-C4' energy: -119.551 flat angles P-C4'-P energy: -72.949 tors. eta vs tors. theta energy: -168.218 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2539.810991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.810991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.827119 (E_RNA) where: Base-Base interactions energy: -1797.926 where: short stacking energy: -735.978 Base-Backbone interact. energy: -0.739 local terms energy: -742.162065 where: bonds (distance) C4'-P energy: -131.367 bonds (distance) P-C4' energy: -131.563 flat angles C4'-P-C4' energy: -153.927 flat angles P-C4'-P energy: -103.981 tors. eta vs tors. theta energy: -221.324 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2527.875693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.875693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.817096 (E_RNA) where: Base-Base interactions energy: -1801.085 where: short stacking energy: -740.856 Base-Backbone interact. energy: -0.191 local terms energy: -730.540749 where: bonds (distance) C4'-P energy: -116.476 bonds (distance) P-C4' energy: -127.291 flat angles C4'-P-C4' energy: -146.693 flat angles P-C4'-P energy: -118.596 tors. eta vs tors. theta energy: -221.485 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: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2465.053477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.053477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.938893 (E_RNA) where: Base-Base interactions energy: -1783.215 where: short stacking energy: -749.834 Base-Backbone interact. energy: -2.454 local terms energy: -681.269784 where: bonds (distance) C4'-P energy: -110.469 bonds (distance) P-C4' energy: -119.361 flat angles C4'-P-C4' energy: -149.583 flat angles P-C4'-P energy: -86.734 tors. eta vs tors. theta energy: -215.122 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2400.206473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.206473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.858545 (E_RNA) where: Base-Base interactions energy: -1734.190 where: short stacking energy: -707.785 Base-Backbone interact. energy: -2.072 local terms energy: -672.597065 where: bonds (distance) C4'-P energy: -117.472 bonds (distance) P-C4' energy: -123.866 flat angles C4'-P-C4' energy: -136.296 flat angles P-C4'-P energy: -87.407 tors. eta vs tors. theta energy: -207.557 Dist. restrs. and SS energy: 8.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2358.829604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.829604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.340103 (E_RNA) where: Base-Base interactions energy: -1705.664 where: short stacking energy: -731.387 Base-Backbone interact. energy: -1.205 local terms energy: -658.471043 where: bonds (distance) C4'-P energy: -117.414 bonds (distance) P-C4' energy: -98.320 flat angles C4'-P-C4' energy: -145.005 flat angles P-C4'-P energy: -91.380 tors. eta vs tors. theta energy: -206.353 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2256.014672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.014672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.281779 (E_RNA) where: Base-Base interactions energy: -1614.946 where: short stacking energy: -662.257 Base-Backbone interact. energy: -1.825 local terms energy: -643.510429 where: bonds (distance) C4'-P energy: -103.539 bonds (distance) P-C4' energy: -122.663 flat angles C4'-P-C4' energy: -139.583 flat angles P-C4'-P energy: -84.938 tors. eta vs tors. theta energy: -192.789 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2183.102175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.102175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.516075 (E_RNA) where: Base-Base interactions energy: -1545.080 where: short stacking energy: -635.185 Base-Backbone interact. energy: -0.978 local terms energy: -644.458331 where: bonds (distance) C4'-P energy: -107.784 bonds (distance) P-C4' energy: -129.498 flat angles C4'-P-C4' energy: -136.526 flat angles P-C4'-P energy: -89.201 tors. eta vs tors. theta energy: -181.449 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -2209.964557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.964557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.464054 (E_RNA) where: Base-Base interactions energy: -1600.295 where: short stacking energy: -655.340 Base-Backbone interact. energy: -0.151 local terms energy: -613.017811 where: bonds (distance) C4'-P energy: -93.073 bonds (distance) P-C4' energy: -105.838 flat angles C4'-P-C4' energy: -132.267 flat angles P-C4'-P energy: -88.276 tors. eta vs tors. theta energy: -193.563 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -2090.475156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.475156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.523081 (E_RNA) where: Base-Base interactions energy: -1504.998 where: short stacking energy: -619.154 Base-Backbone interact. energy: 3.631 local terms energy: -596.156860 where: bonds (distance) C4'-P energy: -106.010 bonds (distance) P-C4' energy: -106.117 flat angles C4'-P-C4' energy: -123.121 flat angles P-C4'-P energy: -84.740 tors. eta vs tors. theta energy: -176.168 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -2052.994602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.994602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.358639 (E_RNA) where: Base-Base interactions energy: -1489.373 where: short stacking energy: -595.040 Base-Backbone interact. energy: 2.770 local terms energy: -570.756306 where: bonds (distance) C4'-P energy: -85.958 bonds (distance) P-C4' energy: -94.048 flat angles C4'-P-C4' energy: -140.314 flat angles P-C4'-P energy: -69.978 tors. eta vs tors. theta energy: -180.457 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2549.037493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.037493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.947814 (E_RNA) where: Base-Base interactions energy: -1818.712 where: short stacking energy: -763.382 Base-Backbone interact. energy: -3.641 local terms energy: -728.595492 where: bonds (distance) C4'-P energy: -131.458 bonds (distance) P-C4' energy: -126.523 flat angles C4'-P-C4' energy: -143.073 flat angles P-C4'-P energy: -109.641 tors. eta vs tors. theta energy: -217.901 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2528.589346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.589346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.399721 (E_RNA) where: Base-Base interactions energy: -1804.430 where: short stacking energy: -752.386 Base-Backbone interact. energy: -3.302 local terms energy: -725.668136 where: bonds (distance) C4'-P energy: -116.422 bonds (distance) P-C4' energy: -135.643 flat angles C4'-P-C4' energy: -144.222 flat angles P-C4'-P energy: -109.055 tors. eta vs tors. theta energy: -220.327 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: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2473.504596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.504596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.817672 (E_RNA) where: Base-Base interactions energy: -1752.849 where: short stacking energy: -724.137 Base-Backbone interact. energy: -4.319 local terms energy: -718.649397 where: bonds (distance) C4'-P energy: -125.684 bonds (distance) P-C4' energy: -124.500 flat angles C4'-P-C4' energy: -154.336 flat angles P-C4'-P energy: -106.228 tors. eta vs tors. theta energy: -207.901 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: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2423.108313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.108313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.556337 (E_RNA) where: Base-Base interactions energy: -1759.882 where: short stacking energy: -734.542 Base-Backbone interact. energy: -2.735 local terms energy: -669.939481 where: bonds (distance) C4'-P energy: -105.983 bonds (distance) P-C4' energy: -128.901 flat angles C4'-P-C4' energy: -136.942 flat angles P-C4'-P energy: -82.236 tors. eta vs tors. theta energy: -215.878 Dist. restrs. and SS energy: 9.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2349.990581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.990581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.097551 (E_RNA) where: Base-Base interactions energy: -1688.197 where: short stacking energy: -708.661 Base-Backbone interact. energy: -3.360 local terms energy: -662.541121 where: bonds (distance) C4'-P energy: -102.590 bonds (distance) P-C4' energy: -130.378 flat angles C4'-P-C4' energy: -136.745 flat angles P-C4'-P energy: -89.364 tors. eta vs tors. theta energy: -203.464 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: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2295.610478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.610478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.851969 (E_RNA) where: Base-Base interactions energy: -1664.359 where: short stacking energy: -669.385 Base-Backbone interact. energy: -1.375 local terms energy: -635.117705 where: bonds (distance) C4'-P energy: -113.978 bonds (distance) P-C4' energy: -108.892 flat angles C4'-P-C4' energy: -136.465 flat angles P-C4'-P energy: -89.388 tors. eta vs tors. theta energy: -186.395 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2211.734686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.734686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.331754 (E_RNA) where: Base-Base interactions energy: -1603.078 where: short stacking energy: -668.309 Base-Backbone interact. energy: -0.700 local terms energy: -610.553884 where: bonds (distance) C4'-P energy: -112.066 bonds (distance) P-C4' energy: -108.507 flat angles C4'-P-C4' energy: -126.512 flat angles P-C4'-P energy: -77.827 tors. eta vs tors. theta energy: -185.642 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -2159.202361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.202361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.407451 (E_RNA) where: Base-Base interactions energy: -1571.095 where: short stacking energy: -630.060 Base-Backbone interact. energy: -0.223 local terms energy: -594.089411 where: bonds (distance) C4'-P energy: -111.609 bonds (distance) P-C4' energy: -113.227 flat angles C4'-P-C4' energy: -126.199 flat angles P-C4'-P energy: -68.829 tors. eta vs tors. theta energy: -174.226 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -2099.646932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.646932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.882256 (E_RNA) where: Base-Base interactions energy: -1540.251 where: short stacking energy: -625.815 Base-Backbone interact. energy: -1.822 local terms energy: -564.808837 where: bonds (distance) C4'-P energy: -96.889 bonds (distance) P-C4' energy: -91.421 flat angles C4'-P-C4' energy: -125.879 flat angles P-C4'-P energy: -71.033 tors. eta vs tors. theta energy: -179.587 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -2142.689720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.689720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.262115 (E_RNA) where: Base-Base interactions energy: -1558.722 where: short stacking energy: -641.508 Base-Backbone interact. energy: 5.467 local terms energy: -593.006945 where: bonds (distance) C4'-P energy: -95.403 bonds (distance) P-C4' energy: -105.499 flat angles C4'-P-C4' energy: -127.976 flat angles P-C4'-P energy: -76.928 tors. eta vs tors. theta energy: -187.201 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2574.096919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.096919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.634458 (E_RNA) where: Base-Base interactions energy: -1826.045 where: short stacking energy: -760.192 Base-Backbone interact. energy: -6.037 local terms energy: -745.553123 where: bonds (distance) C4'-P energy: -133.294 bonds (distance) P-C4' energy: -139.949 flat angles C4'-P-C4' energy: -151.634 flat angles P-C4'-P energy: -100.176 tors. eta vs tors. theta energy: -220.500 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: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2513.522019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.522019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.177404 (E_RNA) where: Base-Base interactions energy: -1783.690 where: short stacking energy: -772.837 Base-Backbone interact. energy: -4.617 local terms energy: -726.870312 where: bonds (distance) C4'-P energy: -118.306 bonds (distance) P-C4' energy: -122.710 flat angles C4'-P-C4' energy: -150.741 flat angles P-C4'-P energy: -108.558 tors. eta vs tors. theta energy: -226.555 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2478.595370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.595370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.578930 (E_RNA) where: Base-Base interactions energy: -1775.838 where: short stacking energy: -732.611 Base-Backbone interact. energy: 0.093 local terms energy: -705.833984 where: bonds (distance) C4'-P energy: -126.175 bonds (distance) P-C4' energy: -115.430 flat angles C4'-P-C4' energy: -148.961 flat angles P-C4'-P energy: -99.534 tors. eta vs tors. theta energy: -215.734 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2417.532231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.532231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.228646 (E_RNA) where: Base-Base interactions energy: -1743.143 where: short stacking energy: -716.043 Base-Backbone interact. energy: -3.786 local terms energy: -680.298766 where: bonds (distance) C4'-P energy: -117.661 bonds (distance) P-C4' energy: -120.980 flat angles C4'-P-C4' energy: -141.408 flat angles P-C4'-P energy: -98.004 tors. eta vs tors. theta energy: -202.245 Dist. restrs. and SS energy: 9.696 (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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2385.274923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.274923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.962569 (E_RNA) where: Base-Base interactions energy: -1694.502 where: short stacking energy: -697.208 Base-Backbone interact. energy: -3.092 local terms energy: -691.368717 where: bonds (distance) C4'-P energy: -107.259 bonds (distance) P-C4' energy: -116.397 flat angles C4'-P-C4' energy: -149.799 flat angles P-C4'-P energy: -105.117 tors. eta vs tors. theta energy: -212.796 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: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2256.596651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.596651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.943923 (E_RNA) where: Base-Base interactions energy: -1613.270 where: short stacking energy: -688.834 Base-Backbone interact. energy: -2.972 local terms energy: -644.701412 where: bonds (distance) C4'-P energy: -108.656 bonds (distance) P-C4' energy: -112.216 flat angles C4'-P-C4' energy: -144.147 flat angles P-C4'-P energy: -78.546 tors. eta vs tors. theta energy: -201.137 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: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2250.407808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.407808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.803066 (E_RNA) where: Base-Base interactions energy: -1620.846 where: short stacking energy: -651.249 Base-Backbone interact. energy: -6.414 local terms energy: -628.543285 where: bonds (distance) C4'-P energy: -109.812 bonds (distance) P-C4' energy: -95.754 flat angles C4'-P-C4' energy: -137.708 flat angles P-C4'-P energy: -91.412 tors. eta vs tors. theta energy: -193.857 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2132.742552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.742552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.001058 (E_RNA) where: Base-Base interactions energy: -1545.749 where: short stacking energy: -632.812 Base-Backbone interact. energy: -1.421 local terms energy: -591.831304 where: bonds (distance) C4'-P energy: -110.026 bonds (distance) P-C4' energy: -104.958 flat angles C4'-P-C4' energy: -120.699 flat angles P-C4'-P energy: -85.489 tors. eta vs tors. theta energy: -170.659 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -2087.460711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.460711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.648354 (E_RNA) where: Base-Base interactions energy: -1512.590 where: short stacking energy: -597.763 Base-Backbone interact. energy: 8.534 local terms energy: -591.591476 where: bonds (distance) C4'-P energy: -104.497 bonds (distance) P-C4' energy: -102.978 flat angles C4'-P-C4' energy: -124.339 flat angles P-C4'-P energy: -86.469 tors. eta vs tors. theta energy: -173.308 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -2082.537627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.537627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.486250 (E_RNA) where: Base-Base interactions energy: -1528.524 where: short stacking energy: -591.766 Base-Backbone interact. energy: 0.254 local terms energy: -559.215540 where: bonds (distance) C4'-P energy: -99.988 bonds (distance) P-C4' energy: -80.964 flat angles C4'-P-C4' energy: -125.620 flat angles P-C4'-P energy: -79.875 tors. eta vs tors. theta energy: -172.769 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2580.887836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.887836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.713856 (E_RNA) where: Base-Base interactions energy: -1836.931 where: short stacking energy: -763.451 Base-Backbone interact. energy: -3.824 local terms energy: -745.959759 where: bonds (distance) C4'-P energy: -132.345 bonds (distance) P-C4' energy: -134.944 flat angles C4'-P-C4' energy: -152.448 flat angles P-C4'-P energy: -106.274 tors. eta vs tors. theta energy: -219.949 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2524.988791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.988791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.165079 (E_RNA) where: Base-Base interactions energy: -1790.156 where: short stacking energy: -735.462 Base-Backbone interact. energy: -1.041 local terms energy: -735.967722 where: bonds (distance) C4'-P energy: -125.418 bonds (distance) P-C4' energy: -131.585 flat angles C4'-P-C4' energy: -151.444 flat angles P-C4'-P energy: -110.781 tors. eta vs tors. theta energy: -216.740 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2499.048067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.048067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.561380 (E_RNA) where: Base-Base interactions energy: -1811.638 where: short stacking energy: -735.890 Base-Backbone interact. energy: -1.116 local terms energy: -688.808035 where: bonds (distance) C4'-P energy: -115.617 bonds (distance) P-C4' energy: -134.686 flat angles C4'-P-C4' energy: -139.586 flat angles P-C4'-P energy: -85.067 tors. eta vs tors. theta energy: -213.853 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: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2403.876163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.876163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.430415 (E_RNA) where: Base-Base interactions energy: -1705.688 where: short stacking energy: -699.208 Base-Backbone interact. energy: -1.856 local terms energy: -698.886944 where: bonds (distance) C4'-P energy: -124.373 bonds (distance) P-C4' energy: -130.761 flat angles C4'-P-C4' energy: -144.334 flat angles P-C4'-P energy: -95.099 tors. eta vs tors. theta energy: -204.320 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2402.648053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.648053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.596913 (E_RNA) where: Base-Base interactions energy: -1728.253 where: short stacking energy: -719.075 Base-Backbone interact. energy: -1.611 local terms energy: -676.732183 where: bonds (distance) C4'-P energy: -118.885 bonds (distance) P-C4' energy: -104.669 flat angles C4'-P-C4' energy: -141.183 flat angles P-C4'-P energy: -93.989 tors. eta vs tors. theta energy: -218.006 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: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2296.887857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.887857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.587358 (E_RNA) where: Base-Base interactions energy: -1638.408 where: short stacking energy: -669.672 Base-Backbone interact. energy: -2.997 local terms energy: -658.182554 where: bonds (distance) C4'-P energy: -114.424 bonds (distance) P-C4' energy: -117.960 flat angles C4'-P-C4' energy: -136.870 flat angles P-C4'-P energy: -88.692 tors. eta vs tors. theta energy: -200.236 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2212.960781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.960781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.345625 (E_RNA) where: Base-Base interactions energy: -1612.712 where: short stacking energy: -662.859 Base-Backbone interact. energy: -1.644 local terms energy: -602.990032 where: bonds (distance) C4'-P energy: -105.934 bonds (distance) P-C4' energy: -95.785 flat angles C4'-P-C4' energy: -134.814 flat angles P-C4'-P energy: -70.033 tors. eta vs tors. theta energy: -196.424 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2133.475065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.475065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.404600 (E_RNA) where: Base-Base interactions energy: -1523.083 where: short stacking energy: -623.942 Base-Backbone interact. energy: -0.190 local terms energy: -613.131804 where: bonds (distance) C4'-P energy: -103.389 bonds (distance) P-C4' energy: -121.238 flat angles C4'-P-C4' energy: -127.282 flat angles P-C4'-P energy: -79.299 tors. eta vs tors. theta energy: -181.923 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -2137.145911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.145911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.216712 (E_RNA) where: Base-Base interactions energy: -1516.353 where: short stacking energy: -633.486 Base-Backbone interact. energy: -5.696 local terms energy: -618.167307 where: bonds (distance) C4'-P energy: -124.993 bonds (distance) P-C4' energy: -100.801 flat angles C4'-P-C4' energy: -127.447 flat angles P-C4'-P energy: -85.897 tors. eta vs tors. theta energy: -179.029 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -2113.534760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.534760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.646606 (E_RNA) where: Base-Base interactions energy: -1564.710 where: short stacking energy: -645.171 Base-Backbone interact. energy: 4.458 local terms energy: -557.394664 where: bonds (distance) C4'-P energy: -98.398 bonds (distance) P-C4' energy: -79.135 flat angles C4'-P-C4' energy: -131.687 flat angles P-C4'-P energy: -63.978 tors. eta vs tors. theta energy: -184.196 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2558.955418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.955418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.452702 (E_RNA) where: Base-Base interactions energy: -1839.568 where: short stacking energy: -763.756 Base-Backbone interact. energy: -0.653 local terms energy: -722.231662 where: bonds (distance) C4'-P energy: -128.479 bonds (distance) P-C4' energy: -122.658 flat angles C4'-P-C4' energy: -149.509 flat angles P-C4'-P energy: -102.002 tors. eta vs tors. theta energy: -219.584 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2527.714620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.714620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.102407 (E_RNA) where: Base-Base interactions energy: -1822.470 where: short stacking energy: -746.835 Base-Backbone interact. energy: -3.080 local terms energy: -704.551994 where: bonds (distance) C4'-P energy: -118.481 bonds (distance) P-C4' energy: -127.876 flat angles C4'-P-C4' energy: -142.458 flat angles P-C4'-P energy: -101.122 tors. eta vs tors. theta energy: -214.616 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2488.626660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.626660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.694497 (E_RNA) where: Base-Base interactions energy: -1797.688 where: short stacking energy: -742.971 Base-Backbone interact. energy: -0.501 local terms energy: -692.505458 where: bonds (distance) C4'-P energy: -118.968 bonds (distance) P-C4' energy: -125.660 flat angles C4'-P-C4' energy: -139.944 flat angles P-C4'-P energy: -89.851 tors. eta vs tors. theta energy: -218.083 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2414.036488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.036488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.676394 (E_RNA) where: Base-Base interactions energy: -1703.075 where: short stacking energy: -703.447 Base-Backbone interact. energy: -0.217 local terms energy: -713.384893 where: bonds (distance) C4'-P energy: -116.313 bonds (distance) P-C4' energy: -129.493 flat angles C4'-P-C4' energy: -144.201 flat angles P-C4'-P energy: -107.750 tors. eta vs tors. theta energy: -215.628 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: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2352.013729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.013729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.863841 (E_RNA) where: Base-Base interactions energy: -1683.048 where: short stacking energy: -687.794 Base-Backbone interact. energy: -4.032 local terms energy: -668.783986 where: bonds (distance) C4'-P energy: -117.300 bonds (distance) P-C4' energy: -124.509 flat angles C4'-P-C4' energy: -148.356 flat angles P-C4'-P energy: -76.491 tors. eta vs tors. theta energy: -202.128 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2309.174631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.174631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.813466 (E_RNA) where: Base-Base interactions energy: -1652.777 where: short stacking energy: -691.332 Base-Backbone interact. energy: -1.079 local terms energy: -658.957079 where: bonds (distance) C4'-P energy: -114.551 bonds (distance) P-C4' energy: -100.685 flat angles C4'-P-C4' energy: -145.575 flat angles P-C4'-P energy: -92.732 tors. eta vs tors. theta energy: -205.413 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: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2226.369805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.369805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.291717 (E_RNA) where: Base-Base interactions energy: -1619.906 where: short stacking energy: -657.944 Base-Backbone interact. energy: -2.157 local terms energy: -608.228178 where: bonds (distance) C4'-P energy: -96.296 bonds (distance) P-C4' energy: -121.523 flat angles C4'-P-C4' energy: -128.572 flat angles P-C4'-P energy: -80.937 tors. eta vs tors. theta energy: -180.900 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: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -2121.802181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.802181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.381163 (E_RNA) where: Base-Base interactions energy: -1523.427 where: short stacking energy: -646.327 Base-Backbone interact. energy: -1.235 local terms energy: -603.718868 where: bonds (distance) C4'-P energy: -106.950 bonds (distance) P-C4' energy: -88.226 flat angles C4'-P-C4' energy: -128.158 flat angles P-C4'-P energy: -89.248 tors. eta vs tors. theta energy: -191.136 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: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -2110.825945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.825945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.045873 (E_RNA) where: Base-Base interactions energy: -1511.527 where: short stacking energy: -627.267 Base-Backbone interact. energy: -0.621 local terms energy: -602.897303 where: bonds (distance) C4'-P energy: -106.833 bonds (distance) P-C4' energy: -103.045 flat angles C4'-P-C4' energy: -121.217 flat angles P-C4'-P energy: -88.783 tors. eta vs tors. theta energy: -183.019 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: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -2044.971174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.971174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.085357 (E_RNA) where: Base-Base interactions energy: -1498.265 where: short stacking energy: -610.451 Base-Backbone interact. energy: 3.660 local terms energy: -555.480472 where: bonds (distance) C4'-P energy: -80.703 bonds (distance) P-C4' energy: -114.628 flat angles C4'-P-C4' energy: -115.717 flat angles P-C4'-P energy: -67.532 tors. eta vs tors. theta energy: -176.900 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2573.060179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.060179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.071341 (E_RNA) where: Base-Base interactions energy: -1835.019 where: short stacking energy: -743.973 Base-Backbone interact. energy: -4.701 local terms energy: -736.351416 where: bonds (distance) C4'-P energy: -138.235 bonds (distance) P-C4' energy: -126.140 flat angles C4'-P-C4' energy: -156.579 flat angles P-C4'-P energy: -97.725 tors. eta vs tors. theta energy: -217.672 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: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2533.227942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.227942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.668231 (E_RNA) where: Base-Base interactions energy: -1801.787 where: short stacking energy: -735.988 Base-Backbone interact. energy: -1.570 local terms energy: -731.311299 where: bonds (distance) C4'-P energy: -129.826 bonds (distance) P-C4' energy: -129.410 flat angles C4'-P-C4' energy: -157.908 flat angles P-C4'-P energy: -104.054 tors. eta vs tors. theta energy: -210.114 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2472.759585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.759585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.698947 (E_RNA) where: Base-Base interactions energy: -1785.355 where: short stacking energy: -730.232 Base-Backbone interact. energy: 0.279 local terms energy: -689.623020 where: bonds (distance) C4'-P energy: -114.257 bonds (distance) P-C4' energy: -107.215 flat angles C4'-P-C4' energy: -152.913 flat angles P-C4'-P energy: -99.358 tors. eta vs tors. theta energy: -215.880 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2394.589009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.589009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.633874 (E_RNA) where: Base-Base interactions energy: -1719.754 where: short stacking energy: -694.121 Base-Backbone interact. energy: 1.757 local terms energy: -678.636505 where: bonds (distance) C4'-P energy: -122.247 bonds (distance) P-C4' energy: -105.563 flat angles C4'-P-C4' energy: -140.366 flat angles P-C4'-P energy: -104.019 tors. eta vs tors. theta energy: -206.443 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2330.114350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.114350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.051824 (E_RNA) where: Base-Base interactions energy: -1682.543 where: short stacking energy: -709.158 Base-Backbone interact. energy: -1.194 local terms energy: -651.314452 where: bonds (distance) C4'-P energy: -98.944 bonds (distance) P-C4' energy: -115.481 flat angles C4'-P-C4' energy: -144.344 flat angles P-C4'-P energy: -90.111 tors. eta vs tors. theta energy: -202.435 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2325.557489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.557489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.076393 (E_RNA) where: Base-Base interactions energy: -1649.030 where: short stacking energy: -701.682 Base-Backbone interact. energy: -1.733 local terms energy: -681.314093 where: bonds (distance) C4'-P energy: -112.911 bonds (distance) P-C4' energy: -111.461 flat angles C4'-P-C4' energy: -158.570 flat angles P-C4'-P energy: -98.110 tors. eta vs tors. theta energy: -200.262 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2260.820377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.820377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.911760 (E_RNA) where: Base-Base interactions energy: -1634.727 where: short stacking energy: -667.600 Base-Backbone interact. energy: -1.251 local terms energy: -629.933382 where: bonds (distance) C4'-P energy: -103.207 bonds (distance) P-C4' energy: -102.390 flat angles C4'-P-C4' energy: -143.743 flat angles P-C4'-P energy: -78.159 tors. eta vs tors. theta energy: -202.434 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -2125.267033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.267033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.068105 (E_RNA) where: Base-Base interactions energy: -1531.328 where: short stacking energy: -617.021 Base-Backbone interact. energy: -1.015 local terms energy: -602.725078 where: bonds (distance) C4'-P energy: -107.949 bonds (distance) P-C4' energy: -105.891 flat angles C4'-P-C4' energy: -136.225 flat angles P-C4'-P energy: -76.294 tors. eta vs tors. theta energy: -176.366 Dist. restrs. and SS energy: 9.801 (S_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: 409 Temperature: 1.300000 Total energy: -2097.334810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.334810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.311263 (E_RNA) where: Base-Base interactions energy: -1500.553 where: short stacking energy: -602.991 Base-Backbone interact. energy: -0.787 local terms energy: -601.970815 where: bonds (distance) C4'-P energy: -110.605 bonds (distance) P-C4' energy: -97.099 flat angles C4'-P-C4' energy: -126.622 flat angles P-C4'-P energy: -86.892 tors. eta vs tors. theta energy: -180.752 Dist. restrs. and SS energy: 5.976 (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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -2049.550475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.550475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.452339 (E_RNA) where: Base-Base interactions energy: -1492.534 where: short stacking energy: -605.032 Base-Backbone interact. energy: 3.564 local terms energy: -570.481937 where: bonds (distance) C4'-P energy: -88.647 bonds (distance) P-C4' energy: -90.457 flat angles C4'-P-C4' energy: -123.177 flat angles P-C4'-P energy: -81.397 tors. eta vs tors. theta energy: -186.804 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2562.592261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.592261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.052799 (E_RNA) where: Base-Base interactions energy: -1827.424 where: short stacking energy: -769.485 Base-Backbone interact. energy: -2.105 local terms energy: -736.524153 where: bonds (distance) C4'-P energy: -128.194 bonds (distance) P-C4' energy: -127.100 flat angles C4'-P-C4' energy: -153.092 flat angles P-C4'-P energy: -107.736 tors. eta vs tors. theta energy: -220.401 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: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2512.195614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.195614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.557717 (E_RNA) where: Base-Base interactions energy: -1820.473 where: short stacking energy: -728.085 Base-Backbone interact. energy: -4.547 local terms energy: -689.537331 where: bonds (distance) C4'-P energy: -116.399 bonds (distance) P-C4' energy: -124.852 flat angles C4'-P-C4' energy: -153.072 flat angles P-C4'-P energy: -81.202 tors. eta vs tors. theta energy: -214.012 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2448.879752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.879752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.015881 (E_RNA) where: Base-Base interactions energy: -1775.634 where: short stacking energy: -710.889 Base-Backbone interact. energy: -3.439 local terms energy: -672.942434 where: bonds (distance) C4'-P energy: -121.736 bonds (distance) P-C4' energy: -124.107 flat angles C4'-P-C4' energy: -139.124 flat angles P-C4'-P energy: -81.125 tors. eta vs tors. theta energy: -206.851 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2395.001830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.001830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.098424 (E_RNA) where: Base-Base interactions energy: -1710.807 where: short stacking energy: -701.217 Base-Backbone interact. energy: -0.347 local terms energy: -686.944333 where: bonds (distance) C4'-P energy: -118.588 bonds (distance) P-C4' energy: -109.093 flat angles C4'-P-C4' energy: -150.646 flat angles P-C4'-P energy: -100.710 tors. eta vs tors. theta energy: -207.908 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2367.300623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.300623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.341702 (E_RNA) where: Base-Base interactions energy: -1690.736 where: short stacking energy: -697.987 Base-Backbone interact. energy: -1.483 local terms energy: -679.122719 where: bonds (distance) C4'-P energy: -129.871 bonds (distance) P-C4' energy: -118.229 flat angles C4'-P-C4' energy: -133.588 flat angles P-C4'-P energy: -92.191 tors. eta vs tors. theta energy: -205.244 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: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2288.733073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.733073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.841633 (E_RNA) where: Base-Base interactions energy: -1642.259 where: short stacking energy: -667.997 Base-Backbone interact. energy: 3.226 local terms energy: -653.809404 where: bonds (distance) C4'-P energy: -111.267 bonds (distance) P-C4' energy: -113.564 flat angles C4'-P-C4' energy: -132.024 flat angles P-C4'-P energy: -100.884 tors. eta vs tors. theta energy: -196.071 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: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2246.817331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.817331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.915699 (E_RNA) where: Base-Base interactions energy: -1641.134 where: short stacking energy: -671.295 Base-Backbone interact. energy: -0.626 local terms energy: -611.155506 where: bonds (distance) C4'-P energy: -110.939 bonds (distance) P-C4' energy: -99.293 flat angles C4'-P-C4' energy: -130.285 flat angles P-C4'-P energy: -80.151 tors. eta vs tors. theta energy: -190.488 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -2151.882420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.882420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.412280 (E_RNA) where: Base-Base interactions energy: -1540.065 where: short stacking energy: -626.444 Base-Backbone interact. energy: -1.268 local terms energy: -614.079357 where: bonds (distance) C4'-P energy: -129.621 bonds (distance) P-C4' energy: -99.095 flat angles C4'-P-C4' energy: -126.858 flat angles P-C4'-P energy: -84.046 tors. eta vs tors. theta energy: -174.460 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -2113.047154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.047154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.353561 (E_RNA) where: Base-Base interactions energy: -1545.537 where: short stacking energy: -624.823 Base-Backbone interact. energy: -2.203 local terms energy: -568.613994 where: bonds (distance) C4'-P energy: -80.776 bonds (distance) P-C4' energy: -104.941 flat angles C4'-P-C4' energy: -125.100 flat angles P-C4'-P energy: -78.701 tors. eta vs tors. theta energy: -179.095 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -2074.511770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.511770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.163220 (E_RNA) where: Base-Base interactions energy: -1522.332 where: short stacking energy: -628.286 Base-Backbone interact. energy: 0.961 local terms energy: -556.792660 where: bonds (distance) C4'-P energy: -109.516 bonds (distance) P-C4' energy: -98.808 flat angles C4'-P-C4' energy: -102.538 flat angles P-C4'-P energy: -74.860 tors. eta vs tors. theta energy: -171.071 Dist. restrs. and SS energy: 3.651 (S_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: 411 Temperature: 0.900000 Total energy: -2565.186355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.186355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.470424 (E_RNA) where: Base-Base interactions energy: -1844.879 where: short stacking energy: -758.995 Base-Backbone interact. energy: -0.929 local terms energy: -722.662905 where: bonds (distance) C4'-P energy: -120.669 bonds (distance) P-C4' energy: -128.075 flat angles C4'-P-C4' energy: -149.710 flat angles P-C4'-P energy: -101.621 tors. eta vs tors. theta energy: -222.587 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2514.328204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.328204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.601339 (E_RNA) where: Base-Base interactions energy: -1814.176 where: short stacking energy: -737.112 Base-Backbone interact. energy: -2.348 local terms energy: -700.077530 where: bonds (distance) C4'-P energy: -121.909 bonds (distance) P-C4' energy: -123.591 flat angles C4'-P-C4' energy: -140.300 flat angles P-C4'-P energy: -98.226 tors. eta vs tors. theta energy: -216.052 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2448.911055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.911055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.225012 (E_RNA) where: Base-Base interactions energy: -1757.963 where: short stacking energy: -718.347 Base-Backbone interact. energy: -2.518 local terms energy: -691.744296 where: bonds (distance) C4'-P energy: -123.038 bonds (distance) P-C4' energy: -117.013 flat angles C4'-P-C4' energy: -144.050 flat angles P-C4'-P energy: -98.320 tors. eta vs tors. theta energy: -209.324 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2427.812519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.812519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.800092 (E_RNA) where: Base-Base interactions energy: -1731.718 where: short stacking energy: -703.730 Base-Backbone interact. energy: -2.129 local terms energy: -695.952508 where: bonds (distance) C4'-P energy: -123.163 bonds (distance) P-C4' energy: -136.952 flat angles C4'-P-C4' energy: -139.969 flat angles P-C4'-P energy: -92.085 tors. eta vs tors. theta energy: -203.783 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2365.244147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.244147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.153491 (E_RNA) where: Base-Base interactions energy: -1707.172 where: short stacking energy: -703.197 Base-Backbone interact. energy: -1.552 local terms energy: -658.429694 where: bonds (distance) C4'-P energy: -103.638 bonds (distance) P-C4' energy: -112.733 flat angles C4'-P-C4' energy: -146.695 flat angles P-C4'-P energy: -91.685 tors. eta vs tors. theta energy: -203.679 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2308.915157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.915157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.299378 (E_RNA) where: Base-Base interactions energy: -1667.602 where: short stacking energy: -684.970 Base-Backbone interact. energy: -1.720 local terms energy: -642.977941 where: bonds (distance) C4'-P energy: -126.151 bonds (distance) P-C4' energy: -116.616 flat angles C4'-P-C4' energy: -135.716 flat angles P-C4'-P energy: -68.611 tors. eta vs tors. theta energy: -195.883 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2270.996356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.996356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.248961 (E_RNA) where: Base-Base interactions energy: -1652.080 where: short stacking energy: -684.617 Base-Backbone interact. energy: 1.876 local terms energy: -625.044871 where: bonds (distance) C4'-P energy: -114.544 bonds (distance) P-C4' energy: -101.796 flat angles C4'-P-C4' energy: -142.188 flat angles P-C4'-P energy: -77.118 tors. eta vs tors. theta energy: -189.399 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -2170.480466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.480466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.599872 (E_RNA) where: Base-Base interactions energy: -1567.202 where: short stacking energy: -639.909 Base-Backbone interact. energy: -1.969 local terms energy: -606.428761 where: bonds (distance) C4'-P energy: -91.647 bonds (distance) P-C4' energy: -105.894 flat angles C4'-P-C4' energy: -132.095 flat angles P-C4'-P energy: -88.328 tors. eta vs tors. theta energy: -188.465 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -2077.969892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.969892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.126598 (E_RNA) where: Base-Base interactions energy: -1499.251 where: short stacking energy: -616.709 Base-Backbone interact. energy: -0.223 local terms energy: -585.652596 where: bonds (distance) C4'-P energy: -112.490 bonds (distance) P-C4' energy: -92.732 flat angles C4'-P-C4' energy: -119.924 flat angles P-C4'-P energy: -86.779 tors. eta vs tors. theta energy: -173.727 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -2077.114857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.114857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.225473 (E_RNA) where: Base-Base interactions energy: -1517.756 where: short stacking energy: -625.376 Base-Backbone interact. energy: 0.790 local terms energy: -564.258895 where: bonds (distance) C4'-P energy: -102.649 bonds (distance) P-C4' energy: -85.193 flat angles C4'-P-C4' energy: -119.237 flat angles P-C4'-P energy: -82.083 tors. eta vs tors. theta energy: -175.095 Dist. restrs. and SS energy: 4.111 (S_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: 412 Temperature: 0.900000 Total energy: -2570.064079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.064079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.103762 (E_RNA) where: Base-Base interactions energy: -1837.923 where: short stacking energy: -756.673 Base-Backbone interact. energy: -1.856 local terms energy: -734.324483 where: bonds (distance) C4'-P energy: -134.764 bonds (distance) P-C4' energy: -123.915 flat angles C4'-P-C4' energy: -147.055 flat angles P-C4'-P energy: -107.054 tors. eta vs tors. theta energy: -221.536 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2521.218021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.218021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.464187 (E_RNA) where: Base-Base interactions energy: -1800.951 where: short stacking energy: -732.228 Base-Backbone interact. energy: -3.217 local terms energy: -719.295667 where: bonds (distance) C4'-P energy: -125.687 bonds (distance) P-C4' energy: -129.069 flat angles C4'-P-C4' energy: -157.596 flat angles P-C4'-P energy: -104.639 tors. eta vs tors. theta energy: -202.305 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: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2444.353906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.353906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.381368 (E_RNA) where: Base-Base interactions energy: -1746.095 where: short stacking energy: -720.291 Base-Backbone interact. energy: 2.294 local terms energy: -706.579910 where: bonds (distance) C4'-P energy: -129.630 bonds (distance) P-C4' energy: -131.687 flat angles C4'-P-C4' energy: -142.211 flat angles P-C4'-P energy: -96.166 tors. eta vs tors. theta energy: -206.885 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2419.769168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.769168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.222697 (E_RNA) where: Base-Base interactions energy: -1744.815 where: short stacking energy: -720.311 Base-Backbone interact. energy: -0.815 local terms energy: -676.591897 where: bonds (distance) C4'-P energy: -106.575 bonds (distance) P-C4' energy: -121.277 flat angles C4'-P-C4' energy: -145.087 flat angles P-C4'-P energy: -90.943 tors. eta vs tors. theta energy: -212.710 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2385.179283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.179283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.987593 (E_RNA) where: Base-Base interactions energy: -1723.879 where: short stacking energy: -712.729 Base-Backbone interact. energy: -2.782 local terms energy: -661.327267 where: bonds (distance) C4'-P energy: -104.524 bonds (distance) P-C4' energy: -126.206 flat angles C4'-P-C4' energy: -131.749 flat angles P-C4'-P energy: -84.233 tors. eta vs tors. theta energy: -214.615 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2289.910263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.910263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.645717 (E_RNA) where: Base-Base interactions energy: -1657.855 where: short stacking energy: -675.663 Base-Backbone interact. energy: -2.515 local terms energy: -632.275344 where: bonds (distance) C4'-P energy: -109.714 bonds (distance) P-C4' energy: -110.476 flat angles C4'-P-C4' energy: -141.066 flat angles P-C4'-P energy: -94.570 tors. eta vs tors. theta energy: -176.450 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: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2230.392948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.392948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.716455 (E_RNA) where: Base-Base interactions energy: -1586.287 where: short stacking energy: -660.260 Base-Backbone interact. energy: 2.427 local terms energy: -654.856088 where: bonds (distance) C4'-P energy: -120.688 bonds (distance) P-C4' energy: -101.569 flat angles C4'-P-C4' energy: -130.617 flat angles P-C4'-P energy: -97.292 tors. eta vs tors. theta energy: -204.691 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -2191.302448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.302448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.845471 (E_RNA) where: Base-Base interactions energy: -1578.233 where: short stacking energy: -654.220 Base-Backbone interact. energy: -0.138 local terms energy: -617.474721 where: bonds (distance) C4'-P energy: -94.982 bonds (distance) P-C4' energy: -115.092 flat angles C4'-P-C4' energy: -134.270 flat angles P-C4'-P energy: -78.285 tors. eta vs tors. theta energy: -194.845 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: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -2157.325929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.325929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.474979 (E_RNA) where: Base-Base interactions energy: -1573.551 where: short stacking energy: -637.512 Base-Backbone interact. energy: -2.629 local terms energy: -589.295709 where: bonds (distance) C4'-P energy: -75.499 bonds (distance) P-C4' energy: -119.373 flat angles C4'-P-C4' energy: -132.942 flat angles P-C4'-P energy: -76.571 tors. eta vs tors. theta energy: -184.911 Dist. restrs. and SS energy: 8.149 (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: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -2062.700954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.700954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.728049 (E_RNA) where: Base-Base interactions energy: -1483.810 where: short stacking energy: -615.974 Base-Backbone interact. energy: -1.828 local terms energy: -582.089851 where: bonds (distance) C4'-P energy: -115.968 bonds (distance) P-C4' energy: -87.781 flat angles C4'-P-C4' energy: -127.103 flat angles P-C4'-P energy: -72.483 tors. eta vs tors. theta energy: -178.754 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2574.811389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.811389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.799916 (E_RNA) where: Base-Base interactions energy: -1846.807 where: short stacking energy: -772.111 Base-Backbone interact. energy: 0.746 local terms energy: -733.739743 where: bonds (distance) C4'-P energy: -117.844 bonds (distance) P-C4' energy: -137.373 flat angles C4'-P-C4' energy: -145.950 flat angles P-C4'-P energy: -103.420 tors. eta vs tors. theta energy: -229.153 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: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2534.247035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.247035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.898330 (E_RNA) where: Base-Base interactions energy: -1818.091 where: short stacking energy: -740.724 Base-Backbone interact. energy: -1.564 local terms energy: -718.243068 where: bonds (distance) C4'-P energy: -109.304 bonds (distance) P-C4' energy: -133.476 flat angles C4'-P-C4' energy: -154.190 flat angles P-C4'-P energy: -100.828 tors. eta vs tors. theta energy: -220.445 Dist. restrs. and SS energy: 3.651 (S_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: 413 Temperature: 1.000000 Total energy: -2468.910446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.910446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.903853 (E_RNA) where: Base-Base interactions energy: -1778.820 where: short stacking energy: -723.081 Base-Backbone interact. energy: -2.216 local terms energy: -690.867555 where: bonds (distance) C4'-P energy: -120.866 bonds (distance) P-C4' energy: -123.078 flat angles C4'-P-C4' energy: -142.793 flat angles P-C4'-P energy: -91.475 tors. eta vs tors. theta energy: -212.655 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: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2436.634029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.634029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.259487 (E_RNA) where: Base-Base interactions energy: -1727.575 where: short stacking energy: -714.011 Base-Backbone interact. energy: -2.256 local terms energy: -710.428667 where: bonds (distance) C4'-P energy: -108.911 bonds (distance) P-C4' energy: -138.108 flat angles C4'-P-C4' energy: -145.056 flat angles P-C4'-P energy: -97.931 tors. eta vs tors. theta energy: -220.423 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2377.354686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.354686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.814932 (E_RNA) where: Base-Base interactions energy: -1706.679 where: short stacking energy: -722.285 Base-Backbone interact. energy: -1.332 local terms energy: -673.804297 where: bonds (distance) C4'-P energy: -105.709 bonds (distance) P-C4' energy: -127.187 flat angles C4'-P-C4' energy: -145.332 flat angles P-C4'-P energy: -91.786 tors. eta vs tors. theta energy: -203.790 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2288.396531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.396531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.993846 (E_RNA) where: Base-Base interactions energy: -1690.196 where: short stacking energy: -692.647 Base-Backbone interact. energy: -0.987 local terms energy: -604.810777 where: bonds (distance) C4'-P energy: -105.786 bonds (distance) P-C4' energy: -96.960 flat angles C4'-P-C4' energy: -126.016 flat angles P-C4'-P energy: -78.881 tors. eta vs tors. theta energy: -197.168 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: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2259.250293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.250293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.621768 (E_RNA) where: Base-Base interactions energy: -1641.442 where: short stacking energy: -666.435 Base-Backbone interact. energy: -2.611 local terms energy: -619.569373 where: bonds (distance) C4'-P energy: -105.958 bonds (distance) P-C4' energy: -106.134 flat angles C4'-P-C4' energy: -134.101 flat angles P-C4'-P energy: -85.936 tors. eta vs tors. theta energy: -187.440 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: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -2217.230723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.230723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.455243 (E_RNA) where: Base-Base interactions energy: -1597.279 where: short stacking energy: -680.687 Base-Backbone interact. energy: 0.238 local terms energy: -624.413909 where: bonds (distance) C4'-P energy: -89.766 bonds (distance) P-C4' energy: -102.465 flat angles C4'-P-C4' energy: -137.137 flat angles P-C4'-P energy: -92.990 tors. eta vs tors. theta energy: -202.055 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -2152.285885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.285885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.659604 (E_RNA) where: Base-Base interactions energy: -1563.337 where: short stacking energy: -646.852 Base-Backbone interact. energy: -0.600 local terms energy: -592.722562 where: bonds (distance) C4'-P energy: -91.986 bonds (distance) P-C4' energy: -103.321 flat angles C4'-P-C4' energy: -136.446 flat angles P-C4'-P energy: -76.350 tors. eta vs tors. theta energy: -184.620 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -2058.027446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.027446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.750790 (E_RNA) where: Base-Base interactions energy: -1503.068 where: short stacking energy: -593.407 Base-Backbone interact. energy: 0.870 local terms energy: -560.552545 where: bonds (distance) C4'-P energy: -100.008 bonds (distance) P-C4' energy: -97.078 flat angles C4'-P-C4' energy: -115.430 flat angles P-C4'-P energy: -77.736 tors. eta vs tors. theta energy: -170.301 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2586.243146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.243146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.929942 (E_RNA) where: Base-Base interactions energy: -1843.193 where: short stacking energy: -763.358 Base-Backbone interact. energy: -4.754 local terms energy: -741.982915 where: bonds (distance) C4'-P energy: -125.822 bonds (distance) P-C4' energy: -126.415 flat angles C4'-P-C4' energy: -158.336 flat angles P-C4'-P energy: -110.176 tors. eta vs tors. theta energy: -221.234 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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2518.958465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.958465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.549652 (E_RNA) where: Base-Base interactions energy: -1811.128 where: short stacking energy: -751.745 Base-Backbone interact. energy: -1.867 local terms energy: -709.554681 where: bonds (distance) C4'-P energy: -120.307 bonds (distance) P-C4' energy: -123.095 flat angles C4'-P-C4' energy: -141.577 flat angles P-C4'-P energy: -105.799 tors. eta vs tors. theta energy: -218.777 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: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2466.005570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.005570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.476941 (E_RNA) where: Base-Base interactions energy: -1750.471 where: short stacking energy: -722.249 Base-Backbone interact. energy: -4.119 local terms energy: -714.886853 where: bonds (distance) C4'-P energy: -119.541 bonds (distance) P-C4' energy: -131.088 flat angles C4'-P-C4' energy: -149.631 flat angles P-C4'-P energy: -96.635 tors. eta vs tors. theta energy: -217.992 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: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2400.227107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.227107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.612408 (E_RNA) where: Base-Base interactions energy: -1729.209 where: short stacking energy: -716.047 Base-Backbone interact. energy: -0.452 local terms energy: -672.951354 where: bonds (distance) C4'-P energy: -110.495 bonds (distance) P-C4' energy: -113.122 flat angles C4'-P-C4' energy: -141.433 flat angles P-C4'-P energy: -97.812 tors. eta vs tors. theta energy: -210.090 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2377.083734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.083734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.338399 (E_RNA) where: Base-Base interactions energy: -1734.209 where: short stacking energy: -717.348 Base-Backbone interact. energy: -0.851 local terms energy: -646.278046 where: bonds (distance) C4'-P energy: -105.130 bonds (distance) P-C4' energy: -116.443 flat angles C4'-P-C4' energy: -132.289 flat angles P-C4'-P energy: -92.929 tors. eta vs tors. theta energy: -199.487 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2269.399565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.399565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.514201 (E_RNA) where: Base-Base interactions energy: -1632.742 where: short stacking energy: -658.800 Base-Backbone interact. energy: -2.520 local terms energy: -641.252474 where: bonds (distance) C4'-P energy: -126.174 bonds (distance) P-C4' energy: -104.829 flat angles C4'-P-C4' energy: -131.914 flat angles P-C4'-P energy: -95.474 tors. eta vs tors. theta energy: -182.861 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2227.324923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.324923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.569099 (E_RNA) where: Base-Base interactions energy: -1586.757 where: short stacking energy: -647.322 Base-Backbone interact. energy: 0.553 local terms energy: -647.364829 where: bonds (distance) C4'-P energy: -113.634 bonds (distance) P-C4' energy: -120.371 flat angles C4'-P-C4' energy: -134.900 flat angles P-C4'-P energy: -90.345 tors. eta vs tors. theta energy: -188.115 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -2190.128559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.128559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.921012 (E_RNA) where: Base-Base interactions energy: -1590.868 where: short stacking energy: -639.756 Base-Backbone interact. energy: 3.928 local terms energy: -606.981111 where: bonds (distance) C4'-P energy: -95.299 bonds (distance) P-C4' energy: -121.284 flat angles C4'-P-C4' energy: -121.073 flat angles P-C4'-P energy: -83.060 tors. eta vs tors. theta energy: -186.266 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -2105.493828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.493828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.356744 (E_RNA) where: Base-Base interactions energy: -1534.152 where: short stacking energy: -638.259 Base-Backbone interact. energy: -1.865 local terms energy: -572.340492 where: bonds (distance) C4'-P energy: -103.947 bonds (distance) P-C4' energy: -97.777 flat angles C4'-P-C4' energy: -119.149 flat angles P-C4'-P energy: -71.730 tors. eta vs tors. theta energy: -179.738 Dist. restrs. and SS energy: 2.863 (S_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: 414 Temperature: 1.350000 Total energy: -2100.210818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.210818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.043932 (E_RNA) where: Base-Base interactions energy: -1532.593 where: short stacking energy: -637.886 Base-Backbone interact. energy: 2.099 local terms energy: -575.549707 where: bonds (distance) C4'-P energy: -92.619 bonds (distance) P-C4' energy: -92.998 flat angles C4'-P-C4' energy: -130.728 flat angles P-C4'-P energy: -72.622 tors. eta vs tors. theta energy: -186.583 Dist. restrs. and SS energy: 5.833 (S_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: 415 Temperature: 0.900000 Total energy: -2576.934160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.934160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.461310 (E_RNA) where: Base-Base interactions energy: -1869.119 where: short stacking energy: -759.991 Base-Backbone interact. energy: -0.026 local terms energy: -711.315741 where: bonds (distance) C4'-P energy: -118.173 bonds (distance) P-C4' energy: -117.089 flat angles C4'-P-C4' energy: -150.961 flat angles P-C4'-P energy: -100.921 tors. eta vs tors. theta energy: -224.171 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: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2545.453267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.453267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.076103 (E_RNA) where: Base-Base interactions energy: -1801.669 where: short stacking energy: -734.456 Base-Backbone interact. energy: -3.294 local terms energy: -745.113164 where: bonds (distance) C4'-P energy: -119.213 bonds (distance) P-C4' energy: -141.903 flat angles C4'-P-C4' energy: -156.044 flat angles P-C4'-P energy: -110.059 tors. eta vs tors. theta energy: -217.894 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: 415 Temperature: 1.000000 Total energy: -2454.276490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.276490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.928510 (E_RNA) where: Base-Base interactions energy: -1756.103 where: short stacking energy: -725.458 Base-Backbone interact. energy: 1.432 local terms energy: -701.257430 where: bonds (distance) C4'-P energy: -129.455 bonds (distance) P-C4' energy: -111.855 flat angles C4'-P-C4' energy: -138.826 flat angles P-C4'-P energy: -114.271 tors. eta vs tors. theta energy: -206.850 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2383.963675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.963675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.102842 (E_RNA) where: Base-Base interactions energy: -1732.421 where: short stacking energy: -719.242 Base-Backbone interact. energy: -1.420 local terms energy: -655.261153 where: bonds (distance) C4'-P energy: -107.952 bonds (distance) P-C4' energy: -100.214 flat angles C4'-P-C4' energy: -151.506 flat angles P-C4'-P energy: -87.261 tors. eta vs tors. theta energy: -208.328 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -2385.542726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.542726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.486117 (E_RNA) where: Base-Base interactions energy: -1711.433 where: short stacking energy: -702.998 Base-Backbone interact. energy: -6.627 local terms energy: -673.426854 where: bonds (distance) C4'-P energy: -113.584 bonds (distance) P-C4' energy: -117.594 flat angles C4'-P-C4' energy: -143.421 flat angles P-C4'-P energy: -92.424 tors. eta vs tors. theta energy: -206.403 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2291.772468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.772468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.015307 (E_RNA) where: Base-Base interactions energy: -1680.451 where: short stacking energy: -686.728 Base-Backbone interact. energy: 5.891 local terms energy: -621.455518 where: bonds (distance) C4'-P energy: -97.836 bonds (distance) P-C4' energy: -110.144 flat angles C4'-P-C4' energy: -140.723 flat angles P-C4'-P energy: -83.300 tors. eta vs tors. theta energy: -189.452 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: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2238.016083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.016083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.017123 (E_RNA) where: Base-Base interactions energy: -1617.401 where: short stacking energy: -652.582 Base-Backbone interact. energy: -3.601 local terms energy: -629.015202 where: bonds (distance) C4'-P energy: -113.734 bonds (distance) P-C4' energy: -108.890 flat angles C4'-P-C4' energy: -129.899 flat angles P-C4'-P energy: -76.173 tors. eta vs tors. theta energy: -200.318 Dist. restrs. and SS energy: 12.001 (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: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -2170.037164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.037164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.282601 (E_RNA) where: Base-Base interactions energy: -1583.423 where: short stacking energy: -634.032 Base-Backbone interact. energy: -2.307 local terms energy: -587.552918 where: bonds (distance) C4'-P energy: -97.643 bonds (distance) P-C4' energy: -103.185 flat angles C4'-P-C4' energy: -127.076 flat angles P-C4'-P energy: -72.274 tors. eta vs tors. theta energy: -187.375 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -2113.404003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.404003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.094082 (E_RNA) where: Base-Base interactions energy: -1526.139 where: short stacking energy: -608.193 Base-Backbone interact. energy: -2.892 local terms energy: -593.062835 where: bonds (distance) C4'-P energy: -95.437 bonds (distance) P-C4' energy: -93.312 flat angles C4'-P-C4' energy: -135.697 flat angles P-C4'-P energy: -79.176 tors. eta vs tors. theta energy: -189.440 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: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -2050.488060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.488060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.020773 (E_RNA) where: Base-Base interactions energy: -1479.039 where: short stacking energy: -598.159 Base-Backbone interact. energy: 2.052 local terms energy: -578.033368 where: bonds (distance) C4'-P energy: -107.407 bonds (distance) P-C4' energy: -109.029 flat angles C4'-P-C4' energy: -115.896 flat angles P-C4'-P energy: -66.873 tors. eta vs tors. theta energy: -178.828 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: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2589.520526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.520526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.980685 (E_RNA) where: Base-Base interactions energy: -1833.993 where: short stacking energy: -765.744 Base-Backbone interact. energy: -1.515 local terms energy: -755.472497 where: bonds (distance) C4'-P energy: -130.523 bonds (distance) P-C4' energy: -126.811 flat angles C4'-P-C4' energy: -157.022 flat angles P-C4'-P energy: -118.046 tors. eta vs tors. theta energy: -223.070 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2535.340153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.340153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.096753 (E_RNA) where: Base-Base interactions energy: -1843.313 where: short stacking energy: -751.264 Base-Backbone interact. energy: 2.276 local terms energy: -700.059631 where: bonds (distance) C4'-P energy: -132.688 bonds (distance) P-C4' energy: -111.528 flat angles C4'-P-C4' energy: -138.439 flat angles P-C4'-P energy: -93.551 tors. eta vs tors. theta energy: -223.853 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: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2503.330404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.330404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.300305 (E_RNA) where: Base-Base interactions energy: -1792.405 where: short stacking energy: -736.501 Base-Backbone interact. energy: 1.479 local terms energy: -713.374132 where: bonds (distance) C4'-P energy: -119.000 bonds (distance) P-C4' energy: -122.087 flat angles C4'-P-C4' energy: -156.456 flat angles P-C4'-P energy: -105.270 tors. eta vs tors. theta energy: -210.560 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2389.559994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.559994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.700144 (E_RNA) where: Base-Base interactions energy: -1729.174 where: short stacking energy: -700.519 Base-Backbone interact. energy: -3.337 local terms energy: -659.188671 where: bonds (distance) C4'-P energy: -121.135 bonds (distance) P-C4' energy: -120.525 flat angles C4'-P-C4' energy: -131.935 flat angles P-C4'-P energy: -80.286 tors. eta vs tors. theta energy: -205.308 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: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2364.385516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.385516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.760109 (E_RNA) where: Base-Base interactions energy: -1697.079 where: short stacking energy: -706.546 Base-Backbone interact. energy: 0.756 local terms energy: -672.437066 where: bonds (distance) C4'-P energy: -105.820 bonds (distance) P-C4' energy: -117.598 flat angles C4'-P-C4' energy: -148.640 flat angles P-C4'-P energy: -96.538 tors. eta vs tors. theta energy: -203.841 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2271.220048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.220048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.668461 (E_RNA) where: Base-Base interactions energy: -1640.301 where: short stacking energy: -672.550 Base-Backbone interact. energy: -1.417 local terms energy: -633.949553 where: bonds (distance) C4'-P energy: -111.371 bonds (distance) P-C4' energy: -116.385 flat angles C4'-P-C4' energy: -135.048 flat angles P-C4'-P energy: -77.056 tors. eta vs tors. theta energy: -194.090 Dist. restrs. and SS energy: 4.448 (S_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: 416 Temperature: 1.200000 Total energy: -2230.963640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.963640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.510700 (E_RNA) where: Base-Base interactions energy: -1601.779 where: short stacking energy: -670.480 Base-Backbone interact. energy: -0.344 local terms energy: -631.387386 where: bonds (distance) C4'-P energy: -111.273 bonds (distance) P-C4' energy: -123.349 flat angles C4'-P-C4' energy: -135.480 flat angles P-C4'-P energy: -82.363 tors. eta vs tors. theta energy: -178.922 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: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -2197.499518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.499518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.283401 (E_RNA) where: Base-Base interactions energy: -1623.929 where: short stacking energy: -656.771 Base-Backbone interact. energy: -2.173 local terms energy: -583.181860 where: bonds (distance) C4'-P energy: -77.390 bonds (distance) P-C4' energy: -106.879 flat angles C4'-P-C4' energy: -132.648 flat angles P-C4'-P energy: -69.136 tors. eta vs tors. theta energy: -197.128 Dist. restrs. and SS energy: 11.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -2100.002803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.002803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.172688 (E_RNA) where: Base-Base interactions energy: -1493.633 where: short stacking energy: -586.348 Base-Backbone interact. energy: -1.976 local terms energy: -610.563088 where: bonds (distance) C4'-P energy: -103.533 bonds (distance) P-C4' energy: -127.547 flat angles C4'-P-C4' energy: -118.770 flat angles P-C4'-P energy: -88.031 tors. eta vs tors. theta energy: -172.682 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1981.086347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.086347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.711001 (E_RNA) where: Base-Base interactions energy: -1459.937 where: short stacking energy: -569.020 Base-Backbone interact. energy: 5.535 local terms energy: -530.309393 where: bonds (distance) C4'-P energy: -90.799 bonds (distance) P-C4' energy: -88.700 flat angles C4'-P-C4' energy: -119.273 flat angles P-C4'-P energy: -60.592 tors. eta vs tors. theta energy: -170.945 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2589.238858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.238858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.812169 (E_RNA) where: Base-Base interactions energy: -1857.606 where: short stacking energy: -763.553 Base-Backbone interact. energy: 2.712 local terms energy: -737.917755 where: bonds (distance) C4'-P energy: -137.013 bonds (distance) P-C4' energy: -140.481 flat angles C4'-P-C4' energy: -151.958 flat angles P-C4'-P energy: -91.928 tors. eta vs tors. theta energy: -216.537 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: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2545.720249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.720249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.916798 (E_RNA) where: Base-Base interactions energy: -1825.263 where: short stacking energy: -740.623 Base-Backbone interact. energy: -3.263 local terms energy: -720.390002 where: bonds (distance) C4'-P energy: -129.665 bonds (distance) P-C4' energy: -129.972 flat angles C4'-P-C4' energy: -147.080 flat angles P-C4'-P energy: -93.826 tors. eta vs tors. theta energy: -219.848 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2483.072818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.072818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.481212 (E_RNA) where: Base-Base interactions energy: -1784.985 where: short stacking energy: -739.707 Base-Backbone interact. energy: -2.332 local terms energy: -699.163722 where: bonds (distance) C4'-P energy: -113.018 bonds (distance) P-C4' energy: -122.600 flat angles C4'-P-C4' energy: -142.240 flat angles P-C4'-P energy: -108.659 tors. eta vs tors. theta energy: -212.647 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: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2429.716982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.716982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.963254 (E_RNA) where: Base-Base interactions energy: -1731.905 where: short stacking energy: -710.568 Base-Backbone interact. energy: -4.633 local terms energy: -696.425416 where: bonds (distance) C4'-P energy: -123.515 bonds (distance) P-C4' energy: -122.512 flat angles C4'-P-C4' energy: -148.141 flat angles P-C4'-P energy: -98.256 tors. eta vs tors. theta energy: -204.001 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: 417 Temperature: 1.100000 Total energy: -2336.513586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.513586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.667167 (E_RNA) where: Base-Base interactions energy: -1678.976 where: short stacking energy: -680.832 Base-Backbone interact. energy: -1.396 local terms energy: -658.295254 where: bonds (distance) C4'-P energy: -113.402 bonds (distance) P-C4' energy: -111.783 flat angles C4'-P-C4' energy: -149.485 flat angles P-C4'-P energy: -79.741 tors. eta vs tors. theta energy: -203.885 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: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2297.416723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.416723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.642269 (E_RNA) where: Base-Base interactions energy: -1653.166 where: short stacking energy: -673.003 Base-Backbone interact. energy: -2.931 local terms energy: -646.544784 where: bonds (distance) C4'-P energy: -105.060 bonds (distance) P-C4' energy: -112.864 flat angles C4'-P-C4' energy: -139.807 flat angles P-C4'-P energy: -86.031 tors. eta vs tors. theta energy: -202.782 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2200.462755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.462755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.144480 (E_RNA) where: Base-Base interactions energy: -1618.214 where: short stacking energy: -670.302 Base-Backbone interact. energy: 7.468 local terms energy: -592.398331 where: bonds (distance) C4'-P energy: -98.504 bonds (distance) P-C4' energy: -96.974 flat angles C4'-P-C4' energy: -117.104 flat angles P-C4'-P energy: -86.245 tors. eta vs tors. theta energy: -193.572 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -2179.242736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.242736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.405162 (E_RNA) where: Base-Base interactions energy: -1555.651 where: short stacking energy: -662.599 Base-Backbone interact. energy: 5.004 local terms energy: -638.758239 where: bonds (distance) C4'-P energy: -116.122 bonds (distance) P-C4' energy: -110.643 flat angles C4'-P-C4' energy: -131.935 flat angles P-C4'-P energy: -85.594 tors. eta vs tors. theta energy: -194.465 Dist. restrs. and SS energy: 10.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -2134.804560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.804560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.998111 (E_RNA) where: Base-Base interactions energy: -1534.327 where: short stacking energy: -630.349 Base-Backbone interact. energy: -3.852 local terms energy: -603.819765 where: bonds (distance) C4'-P energy: -118.897 bonds (distance) P-C4' energy: -111.825 flat angles C4'-P-C4' energy: -125.347 flat angles P-C4'-P energy: -76.331 tors. eta vs tors. theta energy: -171.420 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -2059.021355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.021355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.024644 (E_RNA) where: Base-Base interactions energy: -1474.435 where: short stacking energy: -608.691 Base-Backbone interact. energy: -3.516 local terms energy: -587.074096 where: bonds (distance) C4'-P energy: -98.706 bonds (distance) P-C4' energy: -107.704 flat angles C4'-P-C4' energy: -125.948 flat angles P-C4'-P energy: -76.742 tors. eta vs tors. theta energy: -177.975 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2578.796112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.796112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.852005 (E_RNA) where: Base-Base interactions energy: -1846.625 where: short stacking energy: -768.366 Base-Backbone interact. energy: -3.658 local terms energy: -732.568941 where: bonds (distance) C4'-P energy: -128.428 bonds (distance) P-C4' energy: -138.941 flat angles C4'-P-C4' energy: -149.469 flat angles P-C4'-P energy: -104.688 tors. eta vs tors. theta energy: -211.043 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2494.548292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.548292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.704825 (E_RNA) where: Base-Base interactions energy: -1783.594 where: short stacking energy: -718.336 Base-Backbone interact. energy: -1.926 local terms energy: -713.184692 where: bonds (distance) C4'-P energy: -122.977 bonds (distance) P-C4' energy: -125.978 flat angles C4'-P-C4' energy: -153.552 flat angles P-C4'-P energy: -101.083 tors. eta vs tors. theta energy: -209.596 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2483.899694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.899694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.291069 (E_RNA) where: Base-Base interactions energy: -1800.963 where: short stacking energy: -723.955 Base-Backbone interact. energy: -1.261 local terms energy: -683.067535 where: bonds (distance) C4'-P energy: -110.365 bonds (distance) P-C4' energy: -121.744 flat angles C4'-P-C4' energy: -147.294 flat angles P-C4'-P energy: -100.767 tors. eta vs tors. theta energy: -202.898 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2410.282874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.282874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.586868 (E_RNA) where: Base-Base interactions energy: -1726.501 where: short stacking energy: -701.184 Base-Backbone interact. energy: -1.650 local terms energy: -687.436135 where: bonds (distance) C4'-P energy: -113.995 bonds (distance) P-C4' energy: -113.700 flat angles C4'-P-C4' energy: -138.796 flat angles P-C4'-P energy: -102.335 tors. eta vs tors. theta energy: -218.610 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: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2341.339875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.339875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.061944 (E_RNA) where: Base-Base interactions energy: -1698.016 where: short stacking energy: -682.535 Base-Backbone interact. energy: -4.403 local terms energy: -647.643199 where: bonds (distance) C4'-P energy: -90.669 bonds (distance) P-C4' energy: -125.395 flat angles C4'-P-C4' energy: -140.877 flat angles P-C4'-P energy: -82.421 tors. eta vs tors. theta energy: -208.281 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2281.009003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.009003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.119081 (E_RNA) where: Base-Base interactions energy: -1619.146 where: short stacking energy: -657.431 Base-Backbone interact. energy: -2.493 local terms energy: -665.480495 where: bonds (distance) C4'-P energy: -126.589 bonds (distance) P-C4' energy: -124.704 flat angles C4'-P-C4' energy: -129.156 flat angles P-C4'-P energy: -83.201 tors. eta vs tors. theta energy: -201.830 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2206.909559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.909559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.758834 (E_RNA) where: Base-Base interactions energy: -1615.188 where: short stacking energy: -646.980 Base-Backbone interact. energy: -0.521 local terms energy: -595.050349 where: bonds (distance) C4'-P energy: -92.762 bonds (distance) P-C4' energy: -110.029 flat angles C4'-P-C4' energy: -133.831 flat angles P-C4'-P energy: -67.805 tors. eta vs tors. theta energy: -190.624 Dist. restrs. and SS energy: 3.849 (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: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -2196.191800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.191800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.566067 (E_RNA) where: Base-Base interactions energy: -1581.789 where: short stacking energy: -651.167 Base-Backbone interact. energy: -2.492 local terms energy: -618.285147 where: bonds (distance) C4'-P energy: -103.933 bonds (distance) P-C4' energy: -116.035 flat angles C4'-P-C4' energy: -122.166 flat angles P-C4'-P energy: -80.150 tors. eta vs tors. theta energy: -196.002 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -2079.169413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.169413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.257400 (E_RNA) where: Base-Base interactions energy: -1499.932 where: short stacking energy: -600.922 Base-Backbone interact. energy: 0.617 local terms energy: -591.942213 where: bonds (distance) C4'-P energy: -101.385 bonds (distance) P-C4' energy: -112.404 flat angles C4'-P-C4' energy: -135.335 flat angles P-C4'-P energy: -74.332 tors. eta vs tors. theta energy: -168.485 Dist. restrs. and SS energy: 12.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -2047.365104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.365104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.246996 (E_RNA) where: Base-Base interactions energy: -1466.692 where: short stacking energy: -573.166 Base-Backbone interact. energy: -3.511 local terms energy: -581.043616 where: bonds (distance) C4'-P energy: -110.469 bonds (distance) P-C4' energy: -97.697 flat angles C4'-P-C4' energy: -131.722 flat angles P-C4'-P energy: -83.064 tors. eta vs tors. theta energy: -158.092 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: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2595.381737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.381737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.204119 (E_RNA) where: Base-Base interactions energy: -1850.384 where: short stacking energy: -766.295 Base-Backbone interact. energy: -2.015 local terms energy: -745.804944 where: bonds (distance) C4'-P energy: -133.543 bonds (distance) P-C4' energy: -136.031 flat angles C4'-P-C4' energy: -150.324 flat angles P-C4'-P energy: -104.758 tors. eta vs tors. theta energy: -221.149 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2520.531097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.531097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.862955 (E_RNA) where: Base-Base interactions energy: -1794.603 where: short stacking energy: -740.118 Base-Backbone interact. energy: -0.090 local terms energy: -728.170209 where: bonds (distance) C4'-P energy: -127.690 bonds (distance) P-C4' energy: -120.431 flat angles C4'-P-C4' energy: -151.494 flat angles P-C4'-P energy: -110.064 tors. eta vs tors. theta energy: -218.491 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2458.561813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.561813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.483426 (E_RNA) where: Base-Base interactions energy: -1790.135 where: short stacking energy: -727.592 Base-Backbone interact. energy: 1.889 local terms energy: -674.237307 where: bonds (distance) C4'-P energy: -118.507 bonds (distance) P-C4' energy: -133.202 flat angles C4'-P-C4' energy: -141.137 flat angles P-C4'-P energy: -76.454 tors. eta vs tors. theta energy: -204.937 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2422.507699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.507699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.615058 (E_RNA) where: Base-Base interactions energy: -1753.477 where: short stacking energy: -730.239 Base-Backbone interact. energy: 0.299 local terms energy: -672.437426 where: bonds (distance) C4'-P energy: -113.880 bonds (distance) P-C4' energy: -121.437 flat angles C4'-P-C4' energy: -129.476 flat angles P-C4'-P energy: -101.445 tors. eta vs tors. theta energy: -206.199 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: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2353.893796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.893796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.980705 (E_RNA) where: Base-Base interactions energy: -1668.229 where: short stacking energy: -679.757 Base-Backbone interact. energy: -0.977 local terms energy: -687.774783 where: bonds (distance) C4'-P energy: -130.029 bonds (distance) P-C4' energy: -120.376 flat angles C4'-P-C4' energy: -147.910 flat angles P-C4'-P energy: -79.849 tors. eta vs tors. theta energy: -209.611 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: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2272.288225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.288225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.303899 (E_RNA) where: Base-Base interactions energy: -1635.969 where: short stacking energy: -651.563 Base-Backbone interact. energy: -1.182 local terms energy: -640.153705 where: bonds (distance) C4'-P energy: -114.969 bonds (distance) P-C4' energy: -117.265 flat angles C4'-P-C4' energy: -125.740 flat angles P-C4'-P energy: -97.662 tors. eta vs tors. theta energy: -184.518 Dist. restrs. and SS energy: 5.016 (S_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: 419 Temperature: 1.200000 Total energy: -2227.380925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.380925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.526995 (E_RNA) where: Base-Base interactions energy: -1605.120 where: short stacking energy: -664.829 Base-Backbone interact. energy: -1.186 local terms energy: -624.220799 where: bonds (distance) C4'-P energy: -110.334 bonds (distance) P-C4' energy: -100.703 flat angles C4'-P-C4' energy: -135.803 flat angles P-C4'-P energy: -79.616 tors. eta vs tors. theta energy: -197.765 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -2181.346979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.346979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.433497 (E_RNA) where: Base-Base interactions energy: -1604.858 where: short stacking energy: -658.057 Base-Backbone interact. energy: -0.524 local terms energy: -582.051406 where: bonds (distance) C4'-P energy: -85.279 bonds (distance) P-C4' energy: -107.828 flat angles C4'-P-C4' energy: -123.527 flat angles P-C4'-P energy: -73.951 tors. eta vs tors. theta energy: -191.466 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -2120.844795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.844795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.968315 (E_RNA) where: Base-Base interactions energy: -1552.038 where: short stacking energy: -622.543 Base-Backbone interact. energy: 1.434 local terms energy: -577.365009 where: bonds (distance) C4'-P energy: -100.432 bonds (distance) P-C4' energy: -102.948 flat angles C4'-P-C4' energy: -114.509 flat angles P-C4'-P energy: -79.651 tors. eta vs tors. theta energy: -179.826 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -2010.572477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.572477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.254935 (E_RNA) where: Base-Base interactions energy: -1465.796 where: short stacking energy: -588.871 Base-Backbone interact. energy: -0.472 local terms energy: -550.986987 where: bonds (distance) C4'-P energy: -83.726 bonds (distance) P-C4' energy: -87.716 flat angles C4'-P-C4' energy: -130.265 flat angles P-C4'-P energy: -73.240 tors. eta vs tors. theta energy: -176.040 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2566.022812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.022812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.027176 (E_RNA) where: Base-Base interactions energy: -1835.182 where: short stacking energy: -748.766 Base-Backbone interact. energy: -1.885 local terms energy: -731.960569 where: bonds (distance) C4'-P energy: -136.705 bonds (distance) P-C4' energy: -127.446 flat angles C4'-P-C4' energy: -142.162 flat angles P-C4'-P energy: -107.467 tors. eta vs tors. theta energy: -218.179 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2520.026124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.026124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.631321 (E_RNA) where: Base-Base interactions energy: -1805.107 where: short stacking energy: -718.617 Base-Backbone interact. energy: 1.811 local terms energy: -721.335750 where: bonds (distance) C4'-P energy: -133.550 bonds (distance) P-C4' energy: -128.689 flat angles C4'-P-C4' energy: -147.051 flat angles P-C4'-P energy: -101.380 tors. eta vs tors. theta energy: -210.665 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: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2478.068020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.068020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.369735 (E_RNA) where: Base-Base interactions energy: -1768.293 where: short stacking energy: -723.759 Base-Backbone interact. energy: 0.952 local terms energy: -713.028224 where: bonds (distance) C4'-P energy: -136.624 bonds (distance) P-C4' energy: -112.053 flat angles C4'-P-C4' energy: -154.703 flat angles P-C4'-P energy: -93.289 tors. eta vs tors. theta energy: -216.359 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2421.308693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.308693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.224783 (E_RNA) where: Base-Base interactions energy: -1736.476 where: short stacking energy: -703.000 Base-Backbone interact. energy: -1.511 local terms energy: -688.237794 where: bonds (distance) C4'-P energy: -113.356 bonds (distance) P-C4' energy: -135.368 flat angles C4'-P-C4' energy: -143.091 flat angles P-C4'-P energy: -91.817 tors. eta vs tors. theta energy: -204.605 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2374.259844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.259844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.202776 (E_RNA) where: Base-Base interactions energy: -1739.413 where: short stacking energy: -695.678 Base-Backbone interact. energy: -0.602 local terms energy: -637.187976 where: bonds (distance) C4'-P energy: -94.025 bonds (distance) P-C4' energy: -104.930 flat angles C4'-P-C4' energy: -142.855 flat angles P-C4'-P energy: -90.984 tors. eta vs tors. theta energy: -204.394 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: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2252.427020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.427020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.285117 (E_RNA) where: Base-Base interactions energy: -1622.664 where: short stacking energy: -679.759 Base-Backbone interact. energy: -0.879 local terms energy: -635.742618 where: bonds (distance) C4'-P energy: -104.891 bonds (distance) P-C4' energy: -111.404 flat angles C4'-P-C4' energy: -137.168 flat angles P-C4'-P energy: -87.294 tors. eta vs tors. theta energy: -194.986 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: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2270.740441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.740441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.812904 (E_RNA) where: Base-Base interactions energy: -1629.519 where: short stacking energy: -661.077 Base-Backbone interact. energy: -1.884 local terms energy: -643.409708 where: bonds (distance) C4'-P energy: -96.838 bonds (distance) P-C4' energy: -116.303 flat angles C4'-P-C4' energy: -135.885 flat angles P-C4'-P energy: -92.056 tors. eta vs tors. theta energy: -202.327 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: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -2215.413914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.413914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.492537 (E_RNA) where: Base-Base interactions energy: -1590.872 where: short stacking energy: -669.536 Base-Backbone interact. energy: 2.104 local terms energy: -631.725484 where: bonds (distance) C4'-P energy: -95.272 bonds (distance) P-C4' energy: -104.934 flat angles C4'-P-C4' energy: -143.293 flat angles P-C4'-P energy: -86.001 tors. eta vs tors. theta energy: -202.224 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: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -2167.807716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.807716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.760319 (E_RNA) where: Base-Base interactions energy: -1574.545 where: short stacking energy: -645.411 Base-Backbone interact. energy: 0.275 local terms energy: -596.490757 where: bonds (distance) C4'-P energy: -94.553 bonds (distance) P-C4' energy: -114.792 flat angles C4'-P-C4' energy: -127.810 flat angles P-C4'-P energy: -80.798 tors. eta vs tors. theta energy: -178.538 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: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -2039.655335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.655335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.164740 (E_RNA) where: Base-Base interactions energy: -1517.876 where: short stacking energy: -602.664 Base-Backbone interact. energy: 8.571 local terms energy: -538.860631 where: bonds (distance) C4'-P energy: -92.402 bonds (distance) P-C4' energy: -74.188 flat angles C4'-P-C4' energy: -121.356 flat angles P-C4'-P energy: -69.356 tors. eta vs tors. theta energy: -181.559 Dist. restrs. and SS energy: 8.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2564.268432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.268432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.229212 (E_RNA) where: Base-Base interactions energy: -1834.151 where: short stacking energy: -764.591 Base-Backbone interact. energy: -5.514 local terms energy: -729.564495 where: bonds (distance) C4'-P energy: -119.642 bonds (distance) P-C4' energy: -137.868 flat angles C4'-P-C4' energy: -159.696 flat angles P-C4'-P energy: -97.131 tors. eta vs tors. theta energy: -215.228 Dist. restrs. and SS energy: 4.961 (S_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: 421 Temperature: 0.950000 Total energy: -2515.425613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.425613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.218411 (E_RNA) where: Base-Base interactions energy: -1788.198 where: short stacking energy: -740.319 Base-Backbone interact. energy: 0.934 local terms energy: -730.954919 where: bonds (distance) C4'-P energy: -123.013 bonds (distance) P-C4' energy: -137.826 flat angles C4'-P-C4' energy: -146.725 flat angles P-C4'-P energy: -107.069 tors. eta vs tors. theta energy: -216.322 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2455.053461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.053461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.342167 (E_RNA) where: Base-Base interactions energy: -1766.045 where: short stacking energy: -726.830 Base-Backbone interact. energy: -2.789 local terms energy: -689.507689 where: bonds (distance) C4'-P energy: -107.490 bonds (distance) P-C4' energy: -118.354 flat angles C4'-P-C4' energy: -149.140 flat angles P-C4'-P energy: -105.341 tors. eta vs tors. theta energy: -209.183 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2415.701335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.701335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.414350 (E_RNA) where: Base-Base interactions energy: -1728.906 where: short stacking energy: -716.638 Base-Backbone interact. energy: 2.372 local terms energy: -691.879944 where: bonds (distance) C4'-P energy: -116.546 bonds (distance) P-C4' energy: -121.277 flat angles C4'-P-C4' energy: -149.564 flat angles P-C4'-P energy: -92.084 tors. eta vs tors. theta energy: -212.409 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: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2373.015167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.015167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.612263 (E_RNA) where: Base-Base interactions energy: -1699.364 where: short stacking energy: -709.335 Base-Backbone interact. energy: -2.792 local terms energy: -672.456465 where: bonds (distance) C4'-P energy: -115.165 bonds (distance) P-C4' energy: -119.692 flat angles C4'-P-C4' energy: -131.025 flat angles P-C4'-P energy: -100.115 tors. eta vs tors. theta energy: -206.459 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2276.871435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.871435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.284471 (E_RNA) where: Base-Base interactions energy: -1661.546 where: short stacking energy: -663.816 Base-Backbone interact. energy: -0.415 local terms energy: -618.323729 where: bonds (distance) C4'-P energy: -96.542 bonds (distance) P-C4' energy: -118.611 flat angles C4'-P-C4' energy: -138.066 flat angles P-C4'-P energy: -77.221 tors. eta vs tors. theta energy: -187.884 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: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2259.425639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.425639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.143832 (E_RNA) where: Base-Base interactions energy: -1610.285 where: short stacking energy: -647.288 Base-Backbone interact. energy: -3.023 local terms energy: -651.835712 where: bonds (distance) C4'-P energy: -115.311 bonds (distance) P-C4' energy: -118.997 flat angles C4'-P-C4' energy: -129.014 flat angles P-C4'-P energy: -89.485 tors. eta vs tors. theta energy: -199.029 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -2158.403440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.403440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.385425 (E_RNA) where: Base-Base interactions energy: -1559.479 where: short stacking energy: -641.447 Base-Backbone interact. energy: 10.866 local terms energy: -613.771903 where: bonds (distance) C4'-P energy: -106.166 bonds (distance) P-C4' energy: -99.438 flat angles C4'-P-C4' energy: -129.095 flat angles P-C4'-P energy: -86.575 tors. eta vs tors. theta energy: -192.498 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -2079.871995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.871995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.524017 (E_RNA) where: Base-Base interactions energy: -1517.716 where: short stacking energy: -632.406 Base-Backbone interact. energy: -0.818 local terms energy: -565.989409 where: bonds (distance) C4'-P energy: -93.506 bonds (distance) P-C4' energy: -82.366 flat angles C4'-P-C4' energy: -120.529 flat angles P-C4'-P energy: -83.074 tors. eta vs tors. theta energy: -186.516 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -2050.965503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.965503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.053761 (E_RNA) where: Base-Base interactions energy: -1483.095 where: short stacking energy: -595.809 Base-Backbone interact. energy: -2.082 local terms energy: -574.877395 where: bonds (distance) C4'-P energy: -97.606 bonds (distance) P-C4' energy: -102.631 flat angles C4'-P-C4' energy: -125.371 flat angles P-C4'-P energy: -71.208 tors. eta vs tors. theta energy: -178.060 Dist. restrs. and SS energy: 9.088 (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: 422 Temperature: 0.900000 Total energy: -2587.820254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.820254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.072455 (E_RNA) where: Base-Base interactions energy: -1862.456 where: short stacking energy: -753.297 Base-Backbone interact. energy: -3.221 local terms energy: -725.395483 where: bonds (distance) C4'-P energy: -123.232 bonds (distance) P-C4' energy: -123.963 flat angles C4'-P-C4' energy: -155.841 flat angles P-C4'-P energy: -101.647 tors. eta vs tors. theta energy: -220.714 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: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2496.298452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.298452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.111245 (E_RNA) where: Base-Base interactions energy: -1769.077 where: short stacking energy: -743.564 Base-Backbone interact. energy: -0.768 local terms energy: -728.266263 where: bonds (distance) C4'-P energy: -127.436 bonds (distance) P-C4' energy: -129.917 flat angles C4'-P-C4' energy: -152.635 flat angles P-C4'-P energy: -105.071 tors. eta vs tors. theta energy: -213.208 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2476.158161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.158161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.692759 (E_RNA) where: Base-Base interactions energy: -1773.270 where: short stacking energy: -721.483 Base-Backbone interact. energy: -0.844 local terms energy: -706.579095 where: bonds (distance) C4'-P energy: -116.035 bonds (distance) P-C4' energy: -108.787 flat angles C4'-P-C4' energy: -152.621 flat angles P-C4'-P energy: -111.852 tors. eta vs tors. theta energy: -217.285 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: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2387.291406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.291406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.985732 (E_RNA) where: Base-Base interactions energy: -1731.397 where: short stacking energy: -694.492 Base-Backbone interact. energy: -0.355 local terms energy: -660.233593 where: bonds (distance) C4'-P energy: -115.386 bonds (distance) P-C4' energy: -114.785 flat angles C4'-P-C4' energy: -133.635 flat angles P-C4'-P energy: -84.079 tors. eta vs tors. theta energy: -212.349 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: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2349.864804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.864804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.955528 (E_RNA) where: Base-Base interactions energy: -1695.299 where: short stacking energy: -697.505 Base-Backbone interact. energy: 3.853 local terms energy: -662.509716 where: bonds (distance) C4'-P energy: -110.585 bonds (distance) P-C4' energy: -123.302 flat angles C4'-P-C4' energy: -135.162 flat angles P-C4'-P energy: -91.134 tors. eta vs tors. theta energy: -202.326 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: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2298.901302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.901302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.619975 (E_RNA) where: Base-Base interactions energy: -1684.683 where: short stacking energy: -708.717 Base-Backbone interact. energy: 9.367 local terms energy: -626.303782 where: bonds (distance) C4'-P energy: -97.734 bonds (distance) P-C4' energy: -106.613 flat angles C4'-P-C4' energy: -135.940 flat angles P-C4'-P energy: -86.524 tors. eta vs tors. theta energy: -199.492 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2236.124855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.124855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.352457 (E_RNA) where: Base-Base interactions energy: -1618.661 where: short stacking energy: -670.593 Base-Backbone interact. energy: -2.847 local terms energy: -618.844433 where: bonds (distance) C4'-P energy: -97.852 bonds (distance) P-C4' energy: -112.455 flat angles C4'-P-C4' energy: -121.397 flat angles P-C4'-P energy: -85.173 tors. eta vs tors. theta energy: -201.968 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: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -2165.392757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.392757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.563708 (E_RNA) where: Base-Base interactions energy: -1578.768 where: short stacking energy: -645.867 Base-Backbone interact. energy: -2.058 local terms energy: -586.737811 where: bonds (distance) C4'-P energy: -87.058 bonds (distance) P-C4' energy: -97.067 flat angles C4'-P-C4' energy: -132.737 flat angles P-C4'-P energy: -82.177 tors. eta vs tors. theta energy: -187.699 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -2117.347834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.347834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.651959 (E_RNA) where: Base-Base interactions energy: -1506.514 where: short stacking energy: -635.869 Base-Backbone interact. energy: 4.092 local terms energy: -622.229538 where: bonds (distance) C4'-P energy: -98.228 bonds (distance) P-C4' energy: -116.015 flat angles C4'-P-C4' energy: -138.698 flat angles P-C4'-P energy: -87.151 tors. eta vs tors. theta energy: -182.138 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -2071.687301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.687301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.193032 (E_RNA) where: Base-Base interactions energy: -1509.805 where: short stacking energy: -615.279 Base-Backbone interact. energy: -3.136 local terms energy: -563.251578 where: bonds (distance) C4'-P energy: -68.635 bonds (distance) P-C4' energy: -99.232 flat angles C4'-P-C4' energy: -125.971 flat angles P-C4'-P energy: -76.617 tors. eta vs tors. theta energy: -192.796 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2555.282218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.282218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.314900 (E_RNA) where: Base-Base interactions energy: -1825.088 where: short stacking energy: -752.294 Base-Backbone interact. energy: -2.450 local terms energy: -731.776550 where: bonds (distance) C4'-P energy: -137.933 bonds (distance) P-C4' energy: -128.387 flat angles C4'-P-C4' energy: -147.255 flat angles P-C4'-P energy: -101.183 tors. eta vs tors. theta energy: -217.020 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2523.621864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.621864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.878692 (E_RNA) where: Base-Base interactions energy: -1816.536 where: short stacking energy: -743.501 Base-Backbone interact. energy: -0.697 local terms energy: -709.645840 where: bonds (distance) C4'-P energy: -133.717 bonds (distance) P-C4' energy: -123.170 flat angles C4'-P-C4' energy: -144.308 flat angles P-C4'-P energy: -93.138 tors. eta vs tors. theta energy: -215.313 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: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2491.878565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.878565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.247738 (E_RNA) where: Base-Base interactions energy: -1792.696 where: short stacking energy: -729.944 Base-Backbone interact. energy: -2.580 local terms energy: -699.972214 where: bonds (distance) C4'-P energy: -130.100 bonds (distance) P-C4' energy: -128.628 flat angles C4'-P-C4' energy: -143.217 flat angles P-C4'-P energy: -84.043 tors. eta vs tors. theta energy: -213.985 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: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2391.210696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.210696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.786437 (E_RNA) where: Base-Base interactions energy: -1716.039 where: short stacking energy: -709.443 Base-Backbone interact. energy: -0.531 local terms energy: -679.216810 where: bonds (distance) C4'-P energy: -105.892 bonds (distance) P-C4' energy: -131.077 flat angles C4'-P-C4' energy: -139.462 flat angles P-C4'-P energy: -102.017 tors. eta vs tors. theta energy: -200.768 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2354.021045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.021045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.208264 (E_RNA) where: Base-Base interactions energy: -1703.887 where: short stacking energy: -696.338 Base-Backbone interact. energy: -2.800 local terms energy: -649.521282 where: bonds (distance) C4'-P energy: -111.408 bonds (distance) P-C4' energy: -93.016 flat angles C4'-P-C4' energy: -153.187 flat angles P-C4'-P energy: -92.566 tors. eta vs tors. theta energy: -199.345 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: 423 Temperature: 1.150000 Total energy: -2282.677466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.677466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.820930 (E_RNA) where: Base-Base interactions energy: -1659.729 where: short stacking energy: -699.142 Base-Backbone interact. energy: -2.744 local terms energy: -624.348468 where: bonds (distance) C4'-P energy: -105.439 bonds (distance) P-C4' energy: -112.974 flat angles C4'-P-C4' energy: -129.006 flat angles P-C4'-P energy: -82.902 tors. eta vs tors. theta energy: -194.027 Dist. restrs. and SS energy: 4.143 (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: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2220.231090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.231090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.122569 (E_RNA) where: Base-Base interactions energy: -1578.439 where: short stacking energy: -657.727 Base-Backbone interact. energy: -0.615 local terms energy: -645.069031 where: bonds (distance) C4'-P energy: -106.733 bonds (distance) P-C4' energy: -129.584 flat angles C4'-P-C4' energy: -136.578 flat angles P-C4'-P energy: -85.259 tors. eta vs tors. theta energy: -186.916 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: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -2181.816080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.816080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.604860 (E_RNA) where: Base-Base interactions energy: -1620.360 where: short stacking energy: -645.430 Base-Backbone interact. energy: 3.409 local terms energy: -568.653454 where: bonds (distance) C4'-P energy: -75.282 bonds (distance) P-C4' energy: -113.694 flat angles C4'-P-C4' energy: -117.604 flat angles P-C4'-P energy: -78.152 tors. eta vs tors. theta energy: -183.922 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -2132.525916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.525916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.906646 (E_RNA) where: Base-Base interactions energy: -1551.809 where: short stacking energy: -641.144 Base-Backbone interact. energy: -1.061 local terms energy: -585.037108 where: bonds (distance) C4'-P energy: -108.280 bonds (distance) P-C4' energy: -94.484 flat angles C4'-P-C4' energy: -133.268 flat angles P-C4'-P energy: -83.784 tors. eta vs tors. theta energy: -165.221 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -2068.745297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.745297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.465518 (E_RNA) where: Base-Base interactions energy: -1500.701 where: short stacking energy: -604.432 Base-Backbone interact. energy: -0.920 local terms energy: -571.844621 where: bonds (distance) C4'-P energy: -101.193 bonds (distance) P-C4' energy: -104.543 flat angles C4'-P-C4' energy: -122.040 flat angles P-C4'-P energy: -70.656 tors. eta vs tors. theta energy: -173.413 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: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2557.160123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.160123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.797274 (E_RNA) where: Base-Base interactions energy: -1836.098 where: short stacking energy: -749.412 Base-Backbone interact. energy: -0.558 local terms energy: -724.140863 where: bonds (distance) C4'-P energy: -127.184 bonds (distance) P-C4' energy: -122.386 flat angles C4'-P-C4' energy: -144.848 flat angles P-C4'-P energy: -110.673 tors. eta vs tors. theta energy: -219.050 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: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2545.670373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.670373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.900406 (E_RNA) where: Base-Base interactions energy: -1819.741 where: short stacking energy: -735.243 Base-Backbone interact. energy: -4.031 local terms energy: -724.128638 where: bonds (distance) C4'-P energy: -135.749 bonds (distance) P-C4' energy: -116.882 flat angles C4'-P-C4' energy: -156.030 flat angles P-C4'-P energy: -102.437 tors. eta vs tors. theta energy: -213.030 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: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2484.539239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.539239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.814813 (E_RNA) where: Base-Base interactions energy: -1788.805 where: short stacking energy: -730.175 Base-Backbone interact. energy: -3.355 local terms energy: -694.654491 where: bonds (distance) C4'-P energy: -118.217 bonds (distance) P-C4' energy: -126.816 flat angles C4'-P-C4' energy: -152.334 flat angles P-C4'-P energy: -89.385 tors. eta vs tors. theta energy: -207.903 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2398.726237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.726237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.605487 (E_RNA) where: Base-Base interactions energy: -1737.980 where: short stacking energy: -717.923 Base-Backbone interact. energy: -1.314 local terms energy: -662.311276 where: bonds (distance) C4'-P energy: -94.702 bonds (distance) P-C4' energy: -121.914 flat angles C4'-P-C4' energy: -146.752 flat angles P-C4'-P energy: -93.354 tors. eta vs tors. theta energy: -205.591 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2360.138882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.138882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.788791 (E_RNA) where: Base-Base interactions energy: -1715.644 where: short stacking energy: -707.050 Base-Backbone interact. energy: -2.045 local terms energy: -645.099850 where: bonds (distance) C4'-P energy: -114.263 bonds (distance) P-C4' energy: -97.469 flat angles C4'-P-C4' energy: -135.424 flat angles P-C4'-P energy: -89.853 tors. eta vs tors. theta energy: -208.092 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2263.834625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.834625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.598091 (E_RNA) where: Base-Base interactions energy: -1653.162 where: short stacking energy: -670.625 Base-Backbone interact. energy: -0.854 local terms energy: -613.582698 where: bonds (distance) C4'-P energy: -99.631 bonds (distance) P-C4' energy: -106.574 flat angles C4'-P-C4' energy: -130.275 flat angles P-C4'-P energy: -88.800 tors. eta vs tors. theta energy: -188.302 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: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2232.765076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.765076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.599700 (E_RNA) where: Base-Base interactions energy: -1613.566 where: short stacking energy: -662.299 Base-Backbone interact. energy: -1.545 local terms energy: -626.488802 where: bonds (distance) C4'-P energy: -112.566 bonds (distance) P-C4' energy: -111.844 flat angles C4'-P-C4' energy: -111.734 flat angles P-C4'-P energy: -95.551 tors. eta vs tors. theta energy: -194.793 Dist. restrs. and SS energy: 8.835 (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: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -2187.490099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.490099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.956528 (E_RNA) where: Base-Base interactions energy: -1584.331 where: short stacking energy: -660.068 Base-Backbone interact. energy: -3.293 local terms energy: -606.332128 where: bonds (distance) C4'-P energy: -100.274 bonds (distance) P-C4' energy: -121.619 flat angles C4'-P-C4' energy: -123.274 flat angles P-C4'-P energy: -76.332 tors. eta vs tors. theta energy: -184.832 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -2128.652404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.652404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.338524 (E_RNA) where: Base-Base interactions energy: -1570.623 where: short stacking energy: -636.871 Base-Backbone interact. energy: -2.231 local terms energy: -563.485035 where: bonds (distance) C4'-P energy: -85.041 bonds (distance) P-C4' energy: -97.503 flat angles C4'-P-C4' energy: -124.215 flat angles P-C4'-P energy: -69.031 tors. eta vs tors. theta energy: -187.696 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -2086.713403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.713403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.576450 (E_RNA) where: Base-Base interactions energy: -1524.727 where: short stacking energy: -635.354 Base-Backbone interact. energy: -0.857 local terms energy: -564.992976 where: bonds (distance) C4'-P energy: -110.350 bonds (distance) P-C4' energy: -82.966 flat angles C4'-P-C4' energy: -129.793 flat angles P-C4'-P energy: -78.994 tors. eta vs tors. theta energy: -162.890 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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2555.503657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.503657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.002106 (E_RNA) where: Base-Base interactions energy: -1830.207 where: short stacking energy: -759.056 Base-Backbone interact. energy: -1.704 local terms energy: -727.090768 where: bonds (distance) C4'-P energy: -117.520 bonds (distance) P-C4' energy: -143.825 flat angles C4'-P-C4' energy: -144.222 flat angles P-C4'-P energy: -103.958 tors. eta vs tors. theta energy: -217.566 Dist. restrs. and SS energy: 3.498 (S_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: 425 Temperature: 0.950000 Total energy: -2529.465498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.465498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.442923 (E_RNA) where: Base-Base interactions energy: -1817.796 where: short stacking energy: -741.479 Base-Backbone interact. energy: 0.084 local terms energy: -715.730600 where: bonds (distance) C4'-P energy: -123.607 bonds (distance) P-C4' energy: -131.621 flat angles C4'-P-C4' energy: -144.077 flat angles P-C4'-P energy: -104.308 tors. eta vs tors. theta energy: -212.118 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: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2454.906966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.906966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.122579 (E_RNA) where: Base-Base interactions energy: -1758.545 where: short stacking energy: -734.622 Base-Backbone interact. energy: -3.738 local terms energy: -695.839060 where: bonds (distance) C4'-P energy: -107.152 bonds (distance) P-C4' energy: -120.105 flat angles C4'-P-C4' energy: -153.869 flat angles P-C4'-P energy: -100.312 tors. eta vs tors. theta energy: -214.402 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2384.489403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.489403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.994177 (E_RNA) where: Base-Base interactions energy: -1691.259 where: short stacking energy: -699.796 Base-Backbone interact. energy: -2.438 local terms energy: -696.296426 where: bonds (distance) C4'-P energy: -119.301 bonds (distance) P-C4' energy: -127.549 flat angles C4'-P-C4' energy: -146.678 flat angles P-C4'-P energy: -97.624 tors. eta vs tors. theta energy: -205.144 Dist. restrs. and SS energy: 5.505 (S_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: 425 Temperature: 1.100000 Total energy: -2365.630952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.630952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.572303 (E_RNA) where: Base-Base interactions energy: -1690.697 where: short stacking energy: -683.904 Base-Backbone interact. energy: -3.933 local terms energy: -675.942074 where: bonds (distance) C4'-P energy: -111.100 bonds (distance) P-C4' energy: -122.975 flat angles C4'-P-C4' energy: -140.098 flat angles P-C4'-P energy: -97.200 tors. eta vs tors. theta energy: -204.569 Dist. restrs. and SS energy: 4.941 (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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2314.840511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.840511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.933944 (E_RNA) where: Base-Base interactions energy: -1667.611 where: short stacking energy: -710.173 Base-Backbone interact. energy: -2.557 local terms energy: -646.765986 where: bonds (distance) C4'-P energy: -117.188 bonds (distance) P-C4' energy: -108.761 flat angles C4'-P-C4' energy: -123.458 flat angles P-C4'-P energy: -96.348 tors. eta vs tors. theta energy: -201.011 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2231.287069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.287069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.135125 (E_RNA) where: Base-Base interactions energy: -1607.854 where: short stacking energy: -668.462 Base-Backbone interact. energy: 2.578 local terms energy: -628.858885 where: bonds (distance) C4'-P energy: -101.602 bonds (distance) P-C4' energy: -111.812 flat angles C4'-P-C4' energy: -133.077 flat angles P-C4'-P energy: -91.486 tors. eta vs tors. theta energy: -190.882 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: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -2178.420050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.420050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.684919 (E_RNA) where: Base-Base interactions energy: -1593.195 where: short stacking energy: -637.611 Base-Backbone interact. energy: 0.617 local terms energy: -590.106992 where: bonds (distance) C4'-P energy: -98.161 bonds (distance) P-C4' energy: -108.200 flat angles C4'-P-C4' energy: -126.618 flat angles P-C4'-P energy: -76.384 tors. eta vs tors. theta energy: -180.743 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -2130.608662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.608662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.328790 (E_RNA) where: Base-Base interactions energy: -1544.503 where: short stacking energy: -622.158 Base-Backbone interact. energy: 1.637 local terms energy: -591.462031 where: bonds (distance) C4'-P energy: -96.442 bonds (distance) P-C4' energy: -93.536 flat angles C4'-P-C4' energy: -131.363 flat angles P-C4'-P energy: -84.650 tors. eta vs tors. theta energy: -185.471 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -2089.548993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.548993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.285976 (E_RNA) where: Base-Base interactions energy: -1532.870 where: short stacking energy: -628.443 Base-Backbone interact. energy: -2.258 local terms energy: -561.158360 where: bonds (distance) C4'-P energy: -100.903 bonds (distance) P-C4' energy: -84.600 flat angles C4'-P-C4' energy: -120.513 flat angles P-C4'-P energy: -67.482 tors. eta vs tors. theta energy: -187.660 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2564.313452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.313452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.722078 (E_RNA) where: Base-Base interactions energy: -1835.955 where: short stacking energy: -746.896 Base-Backbone interact. energy: -2.836 local terms energy: -727.930775 where: bonds (distance) C4'-P energy: -126.597 bonds (distance) P-C4' energy: -129.744 flat angles C4'-P-C4' energy: -147.232 flat angles P-C4'-P energy: -101.867 tors. eta vs tors. theta energy: -222.490 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: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2509.362762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.362762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.340355 (E_RNA) where: Base-Base interactions energy: -1793.270 where: short stacking energy: -745.213 Base-Backbone interact. energy: -2.224 local terms energy: -717.846408 where: bonds (distance) C4'-P energy: -123.260 bonds (distance) P-C4' energy: -111.213 flat angles C4'-P-C4' energy: -154.644 flat angles P-C4'-P energy: -108.219 tors. eta vs tors. theta energy: -220.510 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2457.083697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.083697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.492788 (E_RNA) where: Base-Base interactions energy: -1750.252 where: short stacking energy: -732.524 Base-Backbone interact. energy: -2.862 local terms energy: -707.379116 where: bonds (distance) C4'-P energy: -107.993 bonds (distance) P-C4' energy: -134.200 flat angles C4'-P-C4' energy: -144.221 flat angles P-C4'-P energy: -105.730 tors. eta vs tors. theta energy: -215.236 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2389.954536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.954536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.132030 (E_RNA) where: Base-Base interactions energy: -1711.246 where: short stacking energy: -706.578 Base-Backbone interact. energy: -0.821 local terms energy: -680.065146 where: bonds (distance) C4'-P energy: -120.464 bonds (distance) P-C4' energy: -118.232 flat angles C4'-P-C4' energy: -144.078 flat angles P-C4'-P energy: -92.949 tors. eta vs tors. theta energy: -204.342 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2389.040214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.040214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.530771 (E_RNA) where: Base-Base interactions energy: -1750.768 where: short stacking energy: -714.480 Base-Backbone interact. energy: -3.543 local terms energy: -636.219815 where: bonds (distance) C4'-P energy: -103.969 bonds (distance) P-C4' energy: -104.675 flat angles C4'-P-C4' energy: -124.922 flat angles P-C4'-P energy: -98.078 tors. eta vs tors. theta energy: -204.577 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2304.699735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.699735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.629775 (E_RNA) where: Base-Base interactions energy: -1647.689 where: short stacking energy: -692.804 Base-Backbone interact. energy: -0.245 local terms energy: -659.696076 where: bonds (distance) C4'-P energy: -91.419 bonds (distance) P-C4' energy: -117.297 flat angles C4'-P-C4' energy: -143.728 flat angles P-C4'-P energy: -101.811 tors. eta vs tors. theta energy: -205.442 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2246.056041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.056041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.331933 (E_RNA) where: Base-Base interactions energy: -1619.268 where: short stacking energy: -668.636 Base-Backbone interact. energy: 9.155 local terms energy: -640.219196 where: bonds (distance) C4'-P energy: -100.373 bonds (distance) P-C4' energy: -117.167 flat angles C4'-P-C4' energy: -142.679 flat angles P-C4'-P energy: -88.550 tors. eta vs tors. theta energy: -191.450 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -2186.031982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.031982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.673111 (E_RNA) where: Base-Base interactions energy: -1557.299 where: short stacking energy: -628.912 Base-Backbone interact. energy: 1.194 local terms energy: -638.568880 where: bonds (distance) C4'-P energy: -123.180 bonds (distance) P-C4' energy: -99.094 flat angles C4'-P-C4' energy: -140.391 flat angles P-C4'-P energy: -86.941 tors. eta vs tors. theta energy: -188.963 Dist. restrs. and SS energy: 8.641 (S_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: 426 Temperature: 1.300000 Total energy: -2149.821997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.821997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.443482 (E_RNA) where: Base-Base interactions energy: -1520.292 where: short stacking energy: -619.811 Base-Backbone interact. energy: -3.892 local terms energy: -630.259418 where: bonds (distance) C4'-P energy: -99.938 bonds (distance) P-C4' energy: -112.516 flat angles C4'-P-C4' energy: -137.465 flat angles P-C4'-P energy: -82.091 tors. eta vs tors. theta energy: -198.250 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -2023.451666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.451666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.671999 (E_RNA) where: Base-Base interactions energy: -1463.395 where: short stacking energy: -573.516 Base-Backbone interact. energy: 4.572 local terms energy: -571.849292 where: bonds (distance) C4'-P energy: -95.072 bonds (distance) P-C4' energy: -106.994 flat angles C4'-P-C4' energy: -124.051 flat angles P-C4'-P energy: -75.594 tors. eta vs tors. theta energy: -170.138 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2566.784683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.784683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.482561 (E_RNA) where: Base-Base interactions energy: -1833.651 where: short stacking energy: -763.907 Base-Backbone interact. energy: -3.162 local terms energy: -731.670043 where: bonds (distance) C4'-P energy: -122.466 bonds (distance) P-C4' energy: -130.447 flat angles C4'-P-C4' energy: -151.545 flat angles P-C4'-P energy: -105.232 tors. eta vs tors. theta energy: -221.980 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2519.756665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.756665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.218448 (E_RNA) where: Base-Base interactions energy: -1792.800 where: short stacking energy: -725.343 Base-Backbone interact. energy: -2.170 local terms energy: -727.248077 where: bonds (distance) C4'-P energy: -136.334 bonds (distance) P-C4' energy: -124.709 flat angles C4'-P-C4' energy: -155.485 flat angles P-C4'-P energy: -96.520 tors. eta vs tors. theta energy: -214.200 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2467.714334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.714334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.777930 (E_RNA) where: Base-Base interactions energy: -1767.560 where: short stacking energy: -734.146 Base-Backbone interact. energy: -1.601 local terms energy: -701.617545 where: bonds (distance) C4'-P energy: -117.456 bonds (distance) P-C4' energy: -115.220 flat angles C4'-P-C4' energy: -136.165 flat angles P-C4'-P energy: -113.310 tors. eta vs tors. theta energy: -219.466 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: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2417.284149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.284149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.043912 (E_RNA) where: Base-Base interactions energy: -1732.967 where: short stacking energy: -706.829 Base-Backbone interact. energy: 1.408 local terms energy: -689.484771 where: bonds (distance) C4'-P energy: -118.990 bonds (distance) P-C4' energy: -118.697 flat angles C4'-P-C4' energy: -151.775 flat angles P-C4'-P energy: -98.548 tors. eta vs tors. theta energy: -201.475 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: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2372.428820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.428820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.819224 (E_RNA) where: Base-Base interactions energy: -1700.116 where: short stacking energy: -695.770 Base-Backbone interact. energy: -1.634 local terms energy: -673.068448 where: bonds (distance) C4'-P energy: -107.850 bonds (distance) P-C4' energy: -126.841 flat angles C4'-P-C4' energy: -141.086 flat angles P-C4'-P energy: -90.750 tors. eta vs tors. theta energy: -206.541 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2282.454249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.454249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.705133 (E_RNA) where: Base-Base interactions energy: -1649.237 where: short stacking energy: -672.083 Base-Backbone interact. energy: -2.368 local terms energy: -635.100041 where: bonds (distance) C4'-P energy: -104.155 bonds (distance) P-C4' energy: -104.318 flat angles C4'-P-C4' energy: -143.391 flat angles P-C4'-P energy: -88.080 tors. eta vs tors. theta energy: -195.156 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2272.216050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.216050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.976879 (E_RNA) where: Base-Base interactions energy: -1633.629 where: short stacking energy: -667.895 Base-Backbone interact. energy: -3.538 local terms energy: -639.810089 where: bonds (distance) C4'-P energy: -107.239 bonds (distance) P-C4' energy: -107.852 flat angles C4'-P-C4' energy: -138.462 flat angles P-C4'-P energy: -82.968 tors. eta vs tors. theta energy: -203.290 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -2194.895332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.895332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.936173 (E_RNA) where: Base-Base interactions energy: -1571.196 where: short stacking energy: -653.309 Base-Backbone interact. energy: -1.320 local terms energy: -626.420668 where: bonds (distance) C4'-P energy: -96.793 bonds (distance) P-C4' energy: -113.905 flat angles C4'-P-C4' energy: -129.011 flat angles P-C4'-P energy: -91.918 tors. eta vs tors. theta energy: -194.794 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -2133.152842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.152842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.211811 (E_RNA) where: Base-Base interactions energy: -1561.464 where: short stacking energy: -610.646 Base-Backbone interact. energy: 6.618 local terms energy: -584.366272 where: bonds (distance) C4'-P energy: -106.544 bonds (distance) P-C4' energy: -102.160 flat angles C4'-P-C4' energy: -117.831 flat angles P-C4'-P energy: -85.815 tors. eta vs tors. theta energy: -172.017 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: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -2038.857908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.857908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.693136 (E_RNA) where: Base-Base interactions energy: -1475.407 where: short stacking energy: -605.643 Base-Backbone interact. energy: -0.675 local terms energy: -567.611756 where: bonds (distance) C4'-P energy: -104.809 bonds (distance) P-C4' energy: -72.488 flat angles C4'-P-C4' energy: -125.039 flat angles P-C4'-P energy: -84.934 tors. eta vs tors. theta energy: -180.341 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2558.046114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.046114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.563285 (E_RNA) where: Base-Base interactions energy: -1806.793 where: short stacking energy: -755.078 Base-Backbone interact. energy: -3.273 local terms energy: -750.497896 where: bonds (distance) C4'-P energy: -131.098 bonds (distance) P-C4' energy: -129.364 flat angles C4'-P-C4' energy: -164.202 flat angles P-C4'-P energy: -106.017 tors. eta vs tors. theta energy: -219.817 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2546.981479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.981479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.402411 (E_RNA) where: Base-Base interactions energy: -1822.313 where: short stacking energy: -736.922 Base-Backbone interact. energy: -2.861 local terms energy: -725.228293 where: bonds (distance) C4'-P energy: -131.349 bonds (distance) P-C4' energy: -121.047 flat angles C4'-P-C4' energy: -148.589 flat angles P-C4'-P energy: -109.147 tors. eta vs tors. theta energy: -215.096 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2458.837278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.837278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.326651 (E_RNA) where: Base-Base interactions energy: -1780.574 where: short stacking energy: -703.535 Base-Backbone interact. energy: -2.648 local terms energy: -679.104620 where: bonds (distance) C4'-P energy: -120.012 bonds (distance) P-C4' energy: -127.079 flat angles C4'-P-C4' energy: -141.208 flat angles P-C4'-P energy: -92.437 tors. eta vs tors. theta energy: -198.369 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2395.149522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.149522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.707299 (E_RNA) where: Base-Base interactions energy: -1717.564 where: short stacking energy: -701.743 Base-Backbone interact. energy: 3.602 local terms energy: -685.744749 where: bonds (distance) C4'-P energy: -121.149 bonds (distance) P-C4' energy: -121.035 flat angles C4'-P-C4' energy: -146.547 flat angles P-C4'-P energy: -97.604 tors. eta vs tors. theta energy: -199.410 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: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2400.542805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.542805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.658922 (E_RNA) where: Base-Base interactions energy: -1735.202 where: short stacking energy: -702.361 Base-Backbone interact. energy: -2.778 local terms energy: -665.679519 where: bonds (distance) C4'-P energy: -117.222 bonds (distance) P-C4' energy: -119.017 flat angles C4'-P-C4' energy: -141.077 flat angles P-C4'-P energy: -90.577 tors. eta vs tors. theta energy: -197.787 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2301.988401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.988401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.133411 (E_RNA) where: Base-Base interactions energy: -1652.764 where: short stacking energy: -675.744 Base-Backbone interact. energy: 0.247 local terms energy: -653.616477 where: bonds (distance) C4'-P energy: -109.652 bonds (distance) P-C4' energy: -131.334 flat angles C4'-P-C4' energy: -135.586 flat angles P-C4'-P energy: -72.842 tors. eta vs tors. theta energy: -204.203 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: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2234.065909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.065909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.243250 (E_RNA) where: Base-Base interactions energy: -1623.044 where: short stacking energy: -667.846 Base-Backbone interact. energy: -1.406 local terms energy: -616.792690 where: bonds (distance) C4'-P energy: -96.692 bonds (distance) P-C4' energy: -104.720 flat angles C4'-P-C4' energy: -125.326 flat angles P-C4'-P energy: -100.523 tors. eta vs tors. theta energy: -189.533 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: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -2203.089021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.089021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.272295 (E_RNA) where: Base-Base interactions energy: -1586.018 where: short stacking energy: -660.007 Base-Backbone interact. energy: -0.316 local terms energy: -618.938057 where: bonds (distance) C4'-P energy: -107.668 bonds (distance) P-C4' energy: -117.604 flat angles C4'-P-C4' energy: -130.078 flat angles P-C4'-P energy: -80.842 tors. eta vs tors. theta energy: -182.746 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -2129.002114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.002114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.730062 (E_RNA) where: Base-Base interactions energy: -1547.705 where: short stacking energy: -621.467 Base-Backbone interact. energy: 0.699 local terms energy: -585.723835 where: bonds (distance) C4'-P energy: -96.844 bonds (distance) P-C4' energy: -113.631 flat angles C4'-P-C4' energy: -119.634 flat angles P-C4'-P energy: -77.848 tors. eta vs tors. theta energy: -177.767 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -2024.647185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.647185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.297444 (E_RNA) where: Base-Base interactions energy: -1493.188 where: short stacking energy: -598.419 Base-Backbone interact. energy: -2.258 local terms energy: -542.851736 where: bonds (distance) C4'-P energy: -104.447 bonds (distance) P-C4' energy: -87.168 flat angles C4'-P-C4' energy: -120.352 flat angles P-C4'-P energy: -64.813 tors. eta vs tors. theta energy: -166.071 Dist. restrs. and SS energy: 13.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2582.146664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.146664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.374329 (E_RNA) where: Base-Base interactions energy: -1857.832 where: short stacking energy: -766.188 Base-Backbone interact. energy: -0.649 local terms energy: -725.893146 where: bonds (distance) C4'-P energy: -136.154 bonds (distance) P-C4' energy: -125.133 flat angles C4'-P-C4' energy: -149.091 flat angles P-C4'-P energy: -95.586 tors. eta vs tors. theta energy: -219.929 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2572.255525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.255525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.193998 (E_RNA) where: Base-Base interactions energy: -1853.706 where: short stacking energy: -777.937 Base-Backbone interact. energy: -3.424 local terms energy: -719.063791 where: bonds (distance) C4'-P energy: -128.738 bonds (distance) P-C4' energy: -112.320 flat angles C4'-P-C4' energy: -149.330 flat angles P-C4'-P energy: -109.512 tors. eta vs tors. theta energy: -219.164 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2478.402722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.402722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.872038 (E_RNA) where: Base-Base interactions energy: -1768.519 where: short stacking energy: -744.019 Base-Backbone interact. energy: -2.596 local terms energy: -712.757582 where: bonds (distance) C4'-P energy: -115.246 bonds (distance) P-C4' energy: -119.898 flat angles C4'-P-C4' energy: -148.105 flat angles P-C4'-P energy: -107.255 tors. eta vs tors. theta energy: -222.254 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: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2402.413255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.413255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.451772 (E_RNA) where: Base-Base interactions energy: -1716.443 where: short stacking energy: -710.403 Base-Backbone interact. energy: 1.575 local terms energy: -689.583678 where: bonds (distance) C4'-P energy: -120.911 bonds (distance) P-C4' energy: -129.241 flat angles C4'-P-C4' energy: -146.854 flat angles P-C4'-P energy: -97.029 tors. eta vs tors. theta energy: -195.549 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2296.689958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.689958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.585333 (E_RNA) where: Base-Base interactions energy: -1676.404 where: short stacking energy: -681.679 Base-Backbone interact. energy: 4.686 local terms energy: -629.867065 where: bonds (distance) C4'-P energy: -96.784 bonds (distance) P-C4' energy: -115.582 flat angles C4'-P-C4' energy: -134.135 flat angles P-C4'-P energy: -92.554 tors. eta vs tors. theta energy: -190.812 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2319.998638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.998638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.754808 (E_RNA) where: Base-Base interactions energy: -1670.109 where: short stacking energy: -685.543 Base-Backbone interact. energy: -3.098 local terms energy: -651.548149 where: bonds (distance) C4'-P energy: -109.997 bonds (distance) P-C4' energy: -115.625 flat angles C4'-P-C4' energy: -133.921 flat angles P-C4'-P energy: -93.908 tors. eta vs tors. theta energy: -198.096 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: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2257.468287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.468287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.361360 (E_RNA) where: Base-Base interactions energy: -1622.570 where: short stacking energy: -668.581 Base-Backbone interact. energy: -3.265 local terms energy: -639.526780 where: bonds (distance) C4'-P energy: -108.880 bonds (distance) P-C4' energy: -104.791 flat angles C4'-P-C4' energy: -129.388 flat angles P-C4'-P energy: -99.090 tors. eta vs tors. theta energy: -197.377 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -2182.754572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.754572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.000263 (E_RNA) where: Base-Base interactions energy: -1575.378 where: short stacking energy: -645.723 Base-Backbone interact. energy: 1.407 local terms energy: -615.029260 where: bonds (distance) C4'-P energy: -122.945 bonds (distance) P-C4' energy: -90.768 flat angles C4'-P-C4' energy: -125.815 flat angles P-C4'-P energy: -80.642 tors. eta vs tors. theta energy: -194.859 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -2117.522096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.522096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.489461 (E_RNA) where: Base-Base interactions energy: -1559.250 where: short stacking energy: -623.410 Base-Backbone interact. energy: 1.731 local terms energy: -565.970698 where: bonds (distance) C4'-P energy: -88.338 bonds (distance) P-C4' energy: -106.860 flat angles C4'-P-C4' energy: -113.247 flat angles P-C4'-P energy: -71.178 tors. eta vs tors. theta energy: -186.347 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1995.284863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.284863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.499157 (E_RNA) where: Base-Base interactions energy: -1475.954 where: short stacking energy: -603.624 Base-Backbone interact. energy: 0.807 local terms energy: -528.352392 where: bonds (distance) C4'-P energy: -90.102 bonds (distance) P-C4' energy: -97.549 flat angles C4'-P-C4' energy: -110.906 flat angles P-C4'-P energy: -68.505 tors. eta vs tors. theta energy: -161.291 Dist. restrs. and SS energy: 8.214 (S_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: 430 Temperature: 0.900000 Total energy: -2567.689752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.689752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.869908 (E_RNA) where: Base-Base interactions energy: -1833.537 where: short stacking energy: -761.468 Base-Backbone interact. energy: -2.948 local terms energy: -734.385145 where: bonds (distance) C4'-P energy: -125.287 bonds (distance) P-C4' energy: -133.709 flat angles C4'-P-C4' energy: -156.618 flat angles P-C4'-P energy: -96.144 tors. eta vs tors. theta energy: -222.627 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2552.010442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.010442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.032161 (E_RNA) where: Base-Base interactions energy: -1840.293 where: short stacking energy: -774.872 Base-Backbone interact. energy: -1.746 local terms energy: -711.992399 where: bonds (distance) C4'-P energy: -122.581 bonds (distance) P-C4' energy: -122.470 flat angles C4'-P-C4' energy: -145.985 flat angles P-C4'-P energy: -92.524 tors. eta vs tors. theta energy: -228.432 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2467.830833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.830833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.874169 (E_RNA) where: Base-Base interactions energy: -1766.492 where: short stacking energy: -734.600 Base-Backbone interact. energy: -5.353 local terms energy: -701.028866 where: bonds (distance) C4'-P energy: -106.862 bonds (distance) P-C4' energy: -127.485 flat angles C4'-P-C4' energy: -152.253 flat angles P-C4'-P energy: -101.060 tors. eta vs tors. theta energy: -213.369 Dist. restrs. and SS energy: 5.043 (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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2423.581309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.581309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.270463 (E_RNA) where: Base-Base interactions energy: -1758.635 where: short stacking energy: -699.389 Base-Backbone interact. energy: -2.844 local terms energy: -666.791454 where: bonds (distance) C4'-P energy: -107.077 bonds (distance) P-C4' energy: -119.531 flat angles C4'-P-C4' energy: -140.655 flat angles P-C4'-P energy: -91.553 tors. eta vs tors. theta energy: -207.974 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2345.077499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.077499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.752909 (E_RNA) where: Base-Base interactions energy: -1682.388 where: short stacking energy: -700.263 Base-Backbone interact. energy: -4.401 local terms energy: -663.964299 where: bonds (distance) C4'-P energy: -100.811 bonds (distance) P-C4' energy: -127.827 flat angles C4'-P-C4' energy: -134.740 flat angles P-C4'-P energy: -96.130 tors. eta vs tors. theta energy: -204.456 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2308.014348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.014348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.716219 (E_RNA) where: Base-Base interactions energy: -1685.781 where: short stacking energy: -694.552 Base-Backbone interact. energy: 1.368 local terms energy: -628.302797 where: bonds (distance) C4'-P energy: -100.691 bonds (distance) P-C4' energy: -109.671 flat angles C4'-P-C4' energy: -134.412 flat angles P-C4'-P energy: -87.023 tors. eta vs tors. theta energy: -196.506 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: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2224.482830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.482830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.215799 (E_RNA) where: Base-Base interactions energy: -1598.069 where: short stacking energy: -653.732 Base-Backbone interact. energy: -1.728 local terms energy: -629.418489 where: bonds (distance) C4'-P energy: -108.950 bonds (distance) P-C4' energy: -112.840 flat angles C4'-P-C4' energy: -132.052 flat angles P-C4'-P energy: -95.005 tors. eta vs tors. theta energy: -180.572 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -2202.138606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.138606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.234720 (E_RNA) where: Base-Base interactions energy: -1589.147 where: short stacking energy: -671.023 Base-Backbone interact. energy: -2.496 local terms energy: -614.591882 where: bonds (distance) C4'-P energy: -95.526 bonds (distance) P-C4' energy: -104.219 flat angles C4'-P-C4' energy: -135.264 flat angles P-C4'-P energy: -85.528 tors. eta vs tors. theta energy: -194.054 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -2130.926201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.926201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.156937 (E_RNA) where: Base-Base interactions energy: -1551.761 where: short stacking energy: -625.285 Base-Backbone interact. energy: -0.048 local terms energy: -582.348419 where: bonds (distance) C4'-P energy: -96.009 bonds (distance) P-C4' energy: -96.956 flat angles C4'-P-C4' energy: -130.214 flat angles P-C4'-P energy: -79.517 tors. eta vs tors. theta energy: -179.653 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: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1981.951583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.951583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.736482 (E_RNA) where: Base-Base interactions energy: -1444.909 where: short stacking energy: -598.528 Base-Backbone interact. energy: 0.017 local terms energy: -540.845114 where: bonds (distance) C4'-P energy: -98.226 bonds (distance) P-C4' energy: -92.936 flat angles C4'-P-C4' energy: -107.938 flat angles P-C4'-P energy: -76.180 tors. eta vs tors. theta energy: -165.565 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: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2559.657823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.657823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.196935 (E_RNA) where: Base-Base interactions energy: -1832.723 where: short stacking energy: -745.659 Base-Backbone interact. energy: -3.025 local terms energy: -726.449702 where: bonds (distance) C4'-P energy: -127.596 bonds (distance) P-C4' energy: -119.737 flat angles C4'-P-C4' energy: -149.015 flat angles P-C4'-P energy: -107.679 tors. eta vs tors. theta energy: -222.422 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2489.407054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.407054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.228910 (E_RNA) where: Base-Base interactions energy: -1775.847 where: short stacking energy: -735.643 Base-Backbone interact. energy: -1.954 local terms energy: -714.427991 where: bonds (distance) C4'-P energy: -128.963 bonds (distance) P-C4' energy: -122.418 flat angles C4'-P-C4' energy: -149.273 flat angles P-C4'-P energy: -100.600 tors. eta vs tors. theta energy: -213.174 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2484.024222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.024222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.053310 (E_RNA) where: Base-Base interactions energy: -1814.161 where: short stacking energy: -749.758 Base-Backbone interact. energy: -4.338 local terms energy: -668.554525 where: bonds (distance) C4'-P energy: -124.074 bonds (distance) P-C4' energy: -101.165 flat angles C4'-P-C4' energy: -136.669 flat angles P-C4'-P energy: -96.039 tors. eta vs tors. theta energy: -210.606 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2406.109417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.109417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.768344 (E_RNA) where: Base-Base interactions energy: -1746.236 where: short stacking energy: -686.263 Base-Backbone interact. energy: -3.518 local terms energy: -659.014375 where: bonds (distance) C4'-P energy: -114.957 bonds (distance) P-C4' energy: -117.675 flat angles C4'-P-C4' energy: -129.227 flat angles P-C4'-P energy: -103.834 tors. eta vs tors. theta energy: -193.321 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: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2339.268953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.268953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.762950 (E_RNA) where: Base-Base interactions energy: -1651.264 where: short stacking energy: -698.255 Base-Backbone interact. energy: -1.049 local terms energy: -690.450051 where: bonds (distance) C4'-P energy: -114.726 bonds (distance) P-C4' energy: -122.279 flat angles C4'-P-C4' energy: -142.761 flat angles P-C4'-P energy: -100.216 tors. eta vs tors. theta energy: -210.469 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: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2308.999680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.999680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.388224 (E_RNA) where: Base-Base interactions energy: -1645.997 where: short stacking energy: -697.967 Base-Backbone interact. energy: -1.813 local terms energy: -664.577693 where: bonds (distance) C4'-P energy: -110.298 bonds (distance) P-C4' energy: -103.962 flat angles C4'-P-C4' energy: -147.827 flat angles P-C4'-P energy: -95.834 tors. eta vs tors. theta energy: -206.658 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: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2251.692120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.692120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.523522 (E_RNA) where: Base-Base interactions energy: -1612.788 where: short stacking energy: -646.227 Base-Backbone interact. energy: -1.521 local terms energy: -641.214448 where: bonds (distance) C4'-P energy: -113.608 bonds (distance) P-C4' energy: -106.549 flat angles C4'-P-C4' energy: -143.692 flat angles P-C4'-P energy: -87.887 tors. eta vs tors. theta energy: -189.479 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -2182.210913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.210913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.969881 (E_RNA) where: Base-Base interactions energy: -1573.696 where: short stacking energy: -664.871 Base-Backbone interact. energy: -4.781 local terms energy: -611.493029 where: bonds (distance) C4'-P energy: -98.719 bonds (distance) P-C4' energy: -119.243 flat angles C4'-P-C4' energy: -136.235 flat angles P-C4'-P energy: -74.471 tors. eta vs tors. theta energy: -182.826 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -2176.034010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.034010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.798909 (E_RNA) where: Base-Base interactions energy: -1583.004 where: short stacking energy: -649.811 Base-Backbone interact. energy: -0.738 local terms energy: -599.057316 where: bonds (distance) C4'-P energy: -83.148 bonds (distance) P-C4' energy: -98.859 flat angles C4'-P-C4' energy: -134.822 flat angles P-C4'-P energy: -84.269 tors. eta vs tors. theta energy: -197.959 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -2006.771499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.771499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.422939 (E_RNA) where: Base-Base interactions energy: -1472.907 where: short stacking energy: -621.151 Base-Backbone interact. energy: 1.439 local terms energy: -542.955628 where: bonds (distance) C4'-P energy: -111.557 bonds (distance) P-C4' energy: -79.373 flat angles C4'-P-C4' energy: -112.462 flat angles P-C4'-P energy: -64.505 tors. eta vs tors. theta energy: -175.057 Dist. restrs. and SS energy: 7.651 (S_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: 432 Temperature: 0.900000 Total energy: -2553.841387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.841387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.889783 (E_RNA) where: Base-Base interactions energy: -1829.902 where: short stacking energy: -755.640 Base-Backbone interact. energy: -1.362 local terms energy: -725.625296 where: bonds (distance) C4'-P energy: -133.546 bonds (distance) P-C4' energy: -129.261 flat angles C4'-P-C4' energy: -150.148 flat angles P-C4'-P energy: -90.624 tors. eta vs tors. theta energy: -222.047 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2548.331636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.331636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.527997 (E_RNA) where: Base-Base interactions energy: -1828.649 where: short stacking energy: -745.010 Base-Backbone interact. energy: -0.787 local terms energy: -722.092287 where: bonds (distance) C4'-P energy: -127.373 bonds (distance) P-C4' energy: -120.445 flat angles C4'-P-C4' energy: -150.086 flat angles P-C4'-P energy: -100.959 tors. eta vs tors. theta energy: -223.229 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2467.163596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.163596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.909001 (E_RNA) where: Base-Base interactions energy: -1778.503 where: short stacking energy: -749.326 Base-Backbone interact. energy: -1.586 local terms energy: -689.820751 where: bonds (distance) C4'-P energy: -108.014 bonds (distance) P-C4' energy: -113.265 flat angles C4'-P-C4' energy: -136.243 flat angles P-C4'-P energy: -111.239 tors. eta vs tors. theta energy: -221.060 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2442.679094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.679094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.974034 (E_RNA) where: Base-Base interactions energy: -1743.825 where: short stacking energy: -709.939 Base-Backbone interact. energy: -2.619 local terms energy: -700.529668 where: bonds (distance) C4'-P energy: -134.618 bonds (distance) P-C4' energy: -115.710 flat angles C4'-P-C4' energy: -148.879 flat angles P-C4'-P energy: -100.925 tors. eta vs tors. theta energy: -200.398 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: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2312.743628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.743628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.958028 (E_RNA) where: Base-Base interactions energy: -1672.326 where: short stacking energy: -673.261 Base-Backbone interact. energy: 0.116 local terms energy: -645.748019 where: bonds (distance) C4'-P energy: -107.480 bonds (distance) P-C4' energy: -117.939 flat angles C4'-P-C4' energy: -137.600 flat angles P-C4'-P energy: -94.757 tors. eta vs tors. theta energy: -187.971 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: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2273.227653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.227653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.070597 (E_RNA) where: Base-Base interactions energy: -1638.218 where: short stacking energy: -671.191 Base-Backbone interact. energy: 0.653 local terms energy: -639.505603 where: bonds (distance) C4'-P energy: -102.931 bonds (distance) P-C4' energy: -109.297 flat angles C4'-P-C4' energy: -140.729 flat angles P-C4'-P energy: -83.292 tors. eta vs tors. theta energy: -203.257 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: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2261.340586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.340586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.047020 (E_RNA) where: Base-Base interactions energy: -1630.230 where: short stacking energy: -672.706 Base-Backbone interact. energy: -2.786 local terms energy: -635.031381 where: bonds (distance) C4'-P energy: -106.339 bonds (distance) P-C4' energy: -124.847 flat angles C4'-P-C4' energy: -136.680 flat angles P-C4'-P energy: -75.080 tors. eta vs tors. theta energy: -192.086 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -2234.062491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.062491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.618808 (E_RNA) where: Base-Base interactions energy: -1666.089 where: short stacking energy: -672.591 Base-Backbone interact. energy: 2.846 local terms energy: -577.375578 where: bonds (distance) C4'-P energy: -92.593 bonds (distance) P-C4' energy: -78.972 flat angles C4'-P-C4' energy: -119.146 flat angles P-C4'-P energy: -88.992 tors. eta vs tors. theta energy: -197.671 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -2141.764683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.764683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.182186 (E_RNA) where: Base-Base interactions energy: -1556.897 where: short stacking energy: -630.511 Base-Backbone interact. energy: -2.928 local terms energy: -587.356761 where: bonds (distance) C4'-P energy: -103.375 bonds (distance) P-C4' energy: -86.656 flat angles C4'-P-C4' energy: -131.525 flat angles P-C4'-P energy: -86.747 tors. eta vs tors. theta energy: -179.054 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -2015.262849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.262849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.146415 (E_RNA) where: Base-Base interactions energy: -1494.624 where: short stacking energy: -607.666 Base-Backbone interact. energy: 1.502 local terms energy: -528.024446 where: bonds (distance) C4'-P energy: -81.524 bonds (distance) P-C4' energy: -79.726 flat angles C4'-P-C4' energy: -120.868 flat angles P-C4'-P energy: -69.169 tors. eta vs tors. theta energy: -176.736 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2582.295138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.295138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.894734 (E_RNA) where: Base-Base interactions energy: -1846.459 where: short stacking energy: -761.953 Base-Backbone interact. energy: -0.413 local terms energy: -739.023128 where: bonds (distance) C4'-P energy: -126.668 bonds (distance) P-C4' energy: -134.574 flat angles C4'-P-C4' energy: -147.023 flat angles P-C4'-P energy: -105.230 tors. eta vs tors. theta energy: -225.529 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2533.825559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.825559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.887708 (E_RNA) where: Base-Base interactions energy: -1783.710 where: short stacking energy: -740.255 Base-Backbone interact. energy: -4.268 local terms energy: -748.910338 where: bonds (distance) C4'-P energy: -131.307 bonds (distance) P-C4' energy: -138.696 flat angles C4'-P-C4' energy: -144.156 flat angles P-C4'-P energy: -118.714 tors. eta vs tors. theta energy: -216.037 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: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2453.578878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.578878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.953118 (E_RNA) where: Base-Base interactions energy: -1751.198 where: short stacking energy: -721.906 Base-Backbone interact. energy: -2.332 local terms energy: -703.423559 where: bonds (distance) C4'-P energy: -123.305 bonds (distance) P-C4' energy: -137.400 flat angles C4'-P-C4' energy: -147.526 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -205.325 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2428.097991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.097991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.896755 (E_RNA) where: Base-Base interactions energy: -1759.566 where: short stacking energy: -715.861 Base-Backbone interact. energy: -3.181 local terms energy: -669.149962 where: bonds (distance) C4'-P energy: -115.181 bonds (distance) P-C4' energy: -117.268 flat angles C4'-P-C4' energy: -145.280 flat angles P-C4'-P energy: -78.953 tors. eta vs tors. theta energy: -212.468 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: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2395.625852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.625852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.600384 (E_RNA) where: Base-Base interactions energy: -1743.335 where: short stacking energy: -706.215 Base-Backbone interact. energy: -1.786 local terms energy: -652.479116 where: bonds (distance) C4'-P energy: -94.239 bonds (distance) P-C4' energy: -112.263 flat angles C4'-P-C4' energy: -145.339 flat angles P-C4'-P energy: -93.587 tors. eta vs tors. theta energy: -207.052 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2304.853053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.853053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.887778 (E_RNA) where: Base-Base interactions energy: -1662.748 where: short stacking energy: -684.785 Base-Backbone interact. energy: 6.852 local terms energy: -653.992590 where: bonds (distance) C4'-P energy: -122.814 bonds (distance) P-C4' energy: -104.906 flat angles C4'-P-C4' energy: -142.193 flat angles P-C4'-P energy: -85.177 tors. eta vs tors. theta energy: -198.903 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2226.132987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.132987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.969426 (E_RNA) where: Base-Base interactions energy: -1615.967 where: short stacking energy: -663.873 Base-Backbone interact. energy: -2.578 local terms energy: -616.424581 where: bonds (distance) C4'-P energy: -98.932 bonds (distance) P-C4' energy: -106.406 flat angles C4'-P-C4' energy: -132.600 flat angles P-C4'-P energy: -84.628 tors. eta vs tors. theta energy: -193.859 Dist. restrs. and SS energy: 8.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -2261.413336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.413336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.162569 (E_RNA) where: Base-Base interactions energy: -1672.596 where: short stacking energy: -678.262 Base-Backbone interact. energy: 0.293 local terms energy: -595.859076 where: bonds (distance) C4'-P energy: -90.270 bonds (distance) P-C4' energy: -89.762 flat angles C4'-P-C4' energy: -138.671 flat angles P-C4'-P energy: -82.143 tors. eta vs tors. theta energy: -195.014 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -2153.379121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.379121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.400625 (E_RNA) where: Base-Base interactions energy: -1558.625 where: short stacking energy: -642.990 Base-Backbone interact. energy: 2.622 local terms energy: -604.398299 where: bonds (distance) C4'-P energy: -107.800 bonds (distance) P-C4' energy: -115.772 flat angles C4'-P-C4' energy: -117.446 flat angles P-C4'-P energy: -76.528 tors. eta vs tors. theta energy: -186.852 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -2066.461858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.461858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.238030 (E_RNA) where: Base-Base interactions energy: -1504.818 where: short stacking energy: -586.926 Base-Backbone interact. energy: -2.741 local terms energy: -562.679115 where: bonds (distance) C4'-P energy: -107.302 bonds (distance) P-C4' energy: -82.873 flat angles C4'-P-C4' energy: -135.360 flat angles P-C4'-P energy: -68.528 tors. eta vs tors. theta energy: -168.616 Dist. restrs. and SS energy: 3.776 (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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2556.182417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.182417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.252296 (E_RNA) where: Base-Base interactions energy: -1830.497 where: short stacking energy: -740.588 Base-Backbone interact. energy: -3.619 local terms energy: -725.136593 where: bonds (distance) C4'-P energy: -128.188 bonds (distance) P-C4' energy: -122.149 flat angles C4'-P-C4' energy: -152.351 flat angles P-C4'-P energy: -104.359 tors. eta vs tors. theta energy: -218.090 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: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2536.522326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.522326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.267632 (E_RNA) where: Base-Base interactions energy: -1824.254 where: short stacking energy: -766.939 Base-Backbone interact. energy: -2.878 local terms energy: -712.136525 where: bonds (distance) C4'-P energy: -120.610 bonds (distance) P-C4' energy: -122.625 flat angles C4'-P-C4' energy: -144.694 flat angles P-C4'-P energy: -98.144 tors. eta vs tors. theta energy: -226.064 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2471.524455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.524455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.444381 (E_RNA) where: Base-Base interactions energy: -1776.044 where: short stacking energy: -723.773 Base-Backbone interact. energy: -2.390 local terms energy: -696.011077 where: bonds (distance) C4'-P energy: -120.076 bonds (distance) P-C4' energy: -124.472 flat angles C4'-P-C4' energy: -142.642 flat angles P-C4'-P energy: -107.570 tors. eta vs tors. theta energy: -201.252 Dist. restrs. and SS energy: 2.920 (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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2417.485099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.485099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.879050 (E_RNA) where: Base-Base interactions energy: -1728.258 where: short stacking energy: -703.238 Base-Backbone interact. energy: -4.612 local terms energy: -687.009369 where: bonds (distance) C4'-P energy: -118.874 bonds (distance) P-C4' energy: -120.520 flat angles C4'-P-C4' energy: -148.275 flat angles P-C4'-P energy: -94.715 tors. eta vs tors. theta energy: -204.625 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: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2368.191564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.191564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.317397 (E_RNA) where: Base-Base interactions energy: -1704.273 where: short stacking energy: -701.577 Base-Backbone interact. energy: -2.365 local terms energy: -664.679527 where: bonds (distance) C4'-P energy: -99.778 bonds (distance) P-C4' energy: -118.195 flat angles C4'-P-C4' energy: -148.125 flat angles P-C4'-P energy: -101.120 tors. eta vs tors. theta energy: -197.462 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2309.074839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.074839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.329146 (E_RNA) where: Base-Base interactions energy: -1676.489 where: short stacking energy: -705.337 Base-Backbone interact. energy: -0.531 local terms energy: -636.309569 where: bonds (distance) C4'-P energy: -104.712 bonds (distance) P-C4' energy: -106.940 flat angles C4'-P-C4' energy: -135.059 flat angles P-C4'-P energy: -95.459 tors. eta vs tors. theta energy: -194.139 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2236.905032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.905032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.421220 (E_RNA) where: Base-Base interactions energy: -1632.274 where: short stacking energy: -656.002 Base-Backbone interact. energy: -1.365 local terms energy: -611.782217 where: bonds (distance) C4'-P energy: -101.138 bonds (distance) P-C4' energy: -99.479 flat angles C4'-P-C4' energy: -135.133 flat angles P-C4'-P energy: -82.850 tors. eta vs tors. theta energy: -193.183 Dist. restrs. and SS energy: 8.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -2216.779608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.779608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.675452 (E_RNA) where: Base-Base interactions energy: -1646.930 where: short stacking energy: -639.194 Base-Backbone interact. energy: -1.287 local terms energy: -580.458716 where: bonds (distance) C4'-P energy: -84.951 bonds (distance) P-C4' energy: -103.590 flat angles C4'-P-C4' energy: -121.391 flat angles P-C4'-P energy: -90.977 tors. eta vs tors. theta energy: -179.550 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -2190.985301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.985301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.158282 (E_RNA) where: Base-Base interactions energy: -1578.097 where: short stacking energy: -674.771 Base-Backbone interact. energy: -0.753 local terms energy: -616.308820 where: bonds (distance) C4'-P energy: -123.125 bonds (distance) P-C4' energy: -100.435 flat angles C4'-P-C4' energy: -128.398 flat angles P-C4'-P energy: -84.757 tors. eta vs tors. theta energy: -179.593 Dist. restrs. and SS energy: 4.173 (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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -2036.282323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.282323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.518521 (E_RNA) where: Base-Base interactions energy: -1492.105 where: short stacking energy: -596.150 Base-Backbone interact. energy: -2.228 local terms energy: -551.184749 where: bonds (distance) C4'-P energy: -69.600 bonds (distance) P-C4' energy: -102.977 flat angles C4'-P-C4' energy: -123.305 flat angles P-C4'-P energy: -73.780 tors. eta vs tors. theta energy: -181.523 Dist. restrs. and SS energy: 9.236 (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: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2570.385590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.385590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.889737 (E_RNA) where: Base-Base interactions energy: -1845.431 where: short stacking energy: -770.449 Base-Backbone interact. energy: -3.067 local terms energy: -723.391385 where: bonds (distance) C4'-P energy: -126.024 bonds (distance) P-C4' energy: -131.285 flat angles C4'-P-C4' energy: -145.279 flat angles P-C4'-P energy: -98.355 tors. eta vs tors. theta energy: -222.448 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2535.843600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.843600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.484279 (E_RNA) where: Base-Base interactions energy: -1798.961 where: short stacking energy: -737.938 Base-Backbone interact. energy: -2.931 local terms energy: -738.592315 where: bonds (distance) C4'-P energy: -125.484 bonds (distance) P-C4' energy: -130.054 flat angles C4'-P-C4' energy: -158.896 flat angles P-C4'-P energy: -104.745 tors. eta vs tors. theta energy: -219.414 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2484.747445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.747445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.912473 (E_RNA) where: Base-Base interactions energy: -1790.609 where: short stacking energy: -749.915 Base-Backbone interact. energy: -1.633 local terms energy: -696.670266 where: bonds (distance) C4'-P energy: -113.931 bonds (distance) P-C4' energy: -119.489 flat angles C4'-P-C4' energy: -152.770 flat angles P-C4'-P energy: -90.217 tors. eta vs tors. theta energy: -220.263 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: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2420.597116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.597116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.170928 (E_RNA) where: Base-Base interactions energy: -1732.944 where: short stacking energy: -713.328 Base-Backbone interact. energy: 0.433 local terms energy: -691.659638 where: bonds (distance) C4'-P energy: -127.765 bonds (distance) P-C4' energy: -119.303 flat angles C4'-P-C4' energy: -145.930 flat angles P-C4'-P energy: -95.569 tors. eta vs tors. theta energy: -203.092 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: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2361.758344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.758344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.259157 (E_RNA) where: Base-Base interactions energy: -1703.919 where: short stacking energy: -706.594 Base-Backbone interact. energy: -1.844 local terms energy: -659.495925 where: bonds (distance) C4'-P energy: -116.788 bonds (distance) P-C4' energy: -108.937 flat angles C4'-P-C4' energy: -131.386 flat angles P-C4'-P energy: -96.158 tors. eta vs tors. theta energy: -206.228 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: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2274.411407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.411407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.296134 (E_RNA) where: Base-Base interactions energy: -1601.544 where: short stacking energy: -680.409 Base-Backbone interact. energy: 1.284 local terms energy: -678.035247 where: bonds (distance) C4'-P energy: -112.913 bonds (distance) P-C4' energy: -132.729 flat angles C4'-P-C4' energy: -135.835 flat angles P-C4'-P energy: -94.089 tors. eta vs tors. theta energy: -202.470 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: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2225.318423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.318423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.149300 (E_RNA) where: Base-Base interactions energy: -1639.462 where: short stacking energy: -680.943 Base-Backbone interact. energy: -2.943 local terms energy: -588.744113 where: bonds (distance) C4'-P energy: -103.243 bonds (distance) P-C4' energy: -106.249 flat angles C4'-P-C4' energy: -125.639 flat angles P-C4'-P energy: -70.380 tors. eta vs tors. theta energy: -183.233 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -2172.918304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.918304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.763529 (E_RNA) where: Base-Base interactions energy: -1593.059 where: short stacking energy: -626.971 Base-Backbone interact. energy: -0.542 local terms energy: -587.162308 where: bonds (distance) C4'-P energy: -95.151 bonds (distance) P-C4' energy: -106.279 flat angles C4'-P-C4' energy: -125.771 flat angles P-C4'-P energy: -84.017 tors. eta vs tors. theta energy: -175.944 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: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -2142.870827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.870827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.011252 (E_RNA) where: Base-Base interactions energy: -1561.963 where: short stacking energy: -651.419 Base-Backbone interact. energy: 0.496 local terms energy: -584.544679 where: bonds (distance) C4'-P energy: -85.442 bonds (distance) P-C4' energy: -94.998 flat angles C4'-P-C4' energy: -132.991 flat angles P-C4'-P energy: -83.941 tors. eta vs tors. theta energy: -187.173 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: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -2031.396834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.396834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.632573 (E_RNA) where: Base-Base interactions energy: -1481.077 where: short stacking energy: -597.783 Base-Backbone interact. energy: -1.915 local terms energy: -554.640690 where: bonds (distance) C4'-P energy: -95.342 bonds (distance) P-C4' energy: -114.654 flat angles C4'-P-C4' energy: -121.428 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -163.540 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: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2549.055197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.055197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.481614 (E_RNA) where: Base-Base interactions energy: -1812.426 where: short stacking energy: -741.269 Base-Backbone interact. energy: -0.081 local terms energy: -738.974468 where: bonds (distance) C4'-P energy: -114.211 bonds (distance) P-C4' energy: -140.961 flat angles C4'-P-C4' energy: -156.481 flat angles P-C4'-P energy: -108.087 tors. eta vs tors. theta energy: -219.234 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2525.789161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.789161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.276512 (E_RNA) where: Base-Base interactions energy: -1787.219 where: short stacking energy: -739.313 Base-Backbone interact. energy: -1.667 local terms energy: -739.390303 where: bonds (distance) C4'-P energy: -137.764 bonds (distance) P-C4' energy: -130.552 flat angles C4'-P-C4' energy: -156.946 flat angles P-C4'-P energy: -89.700 tors. eta vs tors. theta energy: -224.429 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2475.101819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.101819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.059641 (E_RNA) where: Base-Base interactions energy: -1767.859 where: short stacking energy: -746.106 Base-Backbone interact. energy: -2.241 local terms energy: -708.958826 where: bonds (distance) C4'-P energy: -121.349 bonds (distance) P-C4' energy: -115.608 flat angles C4'-P-C4' energy: -153.978 flat angles P-C4'-P energy: -102.635 tors. eta vs tors. theta energy: -215.388 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: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2410.265462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.265462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.278593 (E_RNA) where: Base-Base interactions energy: -1724.723 where: short stacking energy: -699.646 Base-Backbone interact. energy: -2.197 local terms energy: -685.359168 where: bonds (distance) C4'-P energy: -116.070 bonds (distance) P-C4' energy: -117.456 flat angles C4'-P-C4' energy: -145.756 flat angles P-C4'-P energy: -91.253 tors. eta vs tors. theta energy: -214.823 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2373.549767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.549767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.242009 (E_RNA) where: Base-Base interactions energy: -1741.887 where: short stacking energy: -712.510 Base-Backbone interact. energy: -0.827 local terms energy: -633.527986 where: bonds (distance) C4'-P energy: -103.723 bonds (distance) P-C4' energy: -102.526 flat angles C4'-P-C4' energy: -135.246 flat angles P-C4'-P energy: -93.661 tors. eta vs tors. theta energy: -198.372 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: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2288.615345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.615345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.087544 (E_RNA) where: Base-Base interactions energy: -1622.809 where: short stacking energy: -665.594 Base-Backbone interact. energy: -0.930 local terms energy: -671.348760 where: bonds (distance) C4'-P energy: -119.964 bonds (distance) P-C4' energy: -123.768 flat angles C4'-P-C4' energy: -128.014 flat angles P-C4'-P energy: -94.081 tors. eta vs tors. theta energy: -205.522 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: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2247.428871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.428871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.223083 (E_RNA) where: Base-Base interactions energy: -1621.014 where: short stacking energy: -649.379 Base-Backbone interact. energy: -2.835 local terms energy: -630.374515 where: bonds (distance) C4'-P energy: -126.718 bonds (distance) P-C4' energy: -112.793 flat angles C4'-P-C4' energy: -123.797 flat angles P-C4'-P energy: -87.570 tors. eta vs tors. theta energy: -179.497 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -2157.936876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.936876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.952880 (E_RNA) where: Base-Base interactions energy: -1588.449 where: short stacking energy: -638.159 Base-Backbone interact. energy: -1.503 local terms energy: -578.000317 where: bonds (distance) C4'-P energy: -88.613 bonds (distance) P-C4' energy: -128.436 flat angles C4'-P-C4' energy: -118.961 flat angles P-C4'-P energy: -71.133 tors. eta vs tors. theta energy: -170.857 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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -2098.308725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.308725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.946318 (E_RNA) where: Base-Base interactions energy: -1546.714 where: short stacking energy: -626.074 Base-Backbone interact. energy: -1.742 local terms energy: -556.489890 where: bonds (distance) C4'-P energy: -100.648 bonds (distance) P-C4' energy: -78.975 flat angles C4'-P-C4' energy: -133.315 flat angles P-C4'-P energy: -69.474 tors. eta vs tors. theta energy: -174.078 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -2072.131493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.131493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.406676 (E_RNA) where: Base-Base interactions energy: -1486.264 where: short stacking energy: -594.966 Base-Backbone interact. energy: -0.567 local terms energy: -593.574916 where: bonds (distance) C4'-P energy: -121.163 bonds (distance) P-C4' energy: -102.703 flat angles C4'-P-C4' energy: -118.767 flat angles P-C4'-P energy: -68.646 tors. eta vs tors. theta energy: -182.295 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2585.342970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.342970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.461524 (E_RNA) where: Base-Base interactions energy: -1835.111 where: short stacking energy: -767.192 Base-Backbone interact. energy: -6.230 local terms energy: -746.121168 where: bonds (distance) C4'-P energy: -139.985 bonds (distance) P-C4' energy: -129.134 flat angles C4'-P-C4' energy: -155.150 flat angles P-C4'-P energy: -104.294 tors. eta vs tors. theta energy: -217.557 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2508.532306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.532306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.380180 (E_RNA) where: Base-Base interactions energy: -1803.302 where: short stacking energy: -716.535 Base-Backbone interact. energy: 0.970 local terms energy: -711.047675 where: bonds (distance) C4'-P energy: -131.598 bonds (distance) P-C4' energy: -126.300 flat angles C4'-P-C4' energy: -146.027 flat angles P-C4'-P energy: -97.548 tors. eta vs tors. theta energy: -209.574 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2457.319511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.319511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.277213 (E_RNA) where: Base-Base interactions energy: -1769.916 where: short stacking energy: -736.018 Base-Backbone interact. energy: -1.524 local terms energy: -688.836838 where: bonds (distance) C4'-P energy: -121.030 bonds (distance) P-C4' energy: -117.319 flat angles C4'-P-C4' energy: -141.976 flat angles P-C4'-P energy: -95.115 tors. eta vs tors. theta energy: -213.397 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: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2435.735318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.735318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.456250 (E_RNA) where: Base-Base interactions energy: -1754.022 where: short stacking energy: -735.615 Base-Backbone interact. energy: -1.575 local terms energy: -682.859386 where: bonds (distance) C4'-P energy: -106.124 bonds (distance) P-C4' energy: -116.071 flat angles C4'-P-C4' energy: -146.464 flat angles P-C4'-P energy: -100.765 tors. eta vs tors. theta energy: -213.434 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: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2379.367980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.367980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.024229 (E_RNA) where: Base-Base interactions energy: -1712.443 where: short stacking energy: -695.065 Base-Backbone interact. energy: 0.702 local terms energy: -671.283346 where: bonds (distance) C4'-P energy: -116.293 bonds (distance) P-C4' energy: -121.368 flat angles C4'-P-C4' energy: -142.559 flat angles P-C4'-P energy: -80.832 tors. eta vs tors. theta energy: -210.231 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2270.291900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.291900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.319315 (E_RNA) where: Base-Base interactions energy: -1618.464 where: short stacking energy: -666.034 Base-Backbone interact. energy: 0.014 local terms energy: -661.868814 where: bonds (distance) C4'-P energy: -112.404 bonds (distance) P-C4' energy: -121.357 flat angles C4'-P-C4' energy: -148.689 flat angles P-C4'-P energy: -83.713 tors. eta vs tors. theta energy: -195.707 Dist. restrs. and SS energy: 10.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2218.652129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.652129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.389055 (E_RNA) where: Base-Base interactions energy: -1591.941 where: short stacking energy: -643.629 Base-Backbone interact. energy: -1.022 local terms energy: -630.426446 where: bonds (distance) C4'-P energy: -112.154 bonds (distance) P-C4' energy: -124.238 flat angles C4'-P-C4' energy: -121.058 flat angles P-C4'-P energy: -84.489 tors. eta vs tors. theta energy: -188.487 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: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -2181.611168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.611168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.435385 (E_RNA) where: Base-Base interactions energy: -1578.031 where: short stacking energy: -647.121 Base-Backbone interact. energy: -1.530 local terms energy: -604.874575 where: bonds (distance) C4'-P energy: -102.279 bonds (distance) P-C4' energy: -93.857 flat angles C4'-P-C4' energy: -130.354 flat angles P-C4'-P energy: -92.072 tors. eta vs tors. theta energy: -186.313 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: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -2121.864104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.864104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.885264 (E_RNA) where: Base-Base interactions energy: -1540.837 where: short stacking energy: -617.184 Base-Backbone interact. energy: -1.364 local terms energy: -584.684392 where: bonds (distance) C4'-P energy: -112.428 bonds (distance) P-C4' energy: -120.392 flat angles C4'-P-C4' energy: -99.285 flat angles P-C4'-P energy: -74.598 tors. eta vs tors. theta energy: -177.980 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -2007.024574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.024574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.657424 (E_RNA) where: Base-Base interactions energy: -1429.194 where: short stacking energy: -565.938 Base-Backbone interact. energy: -0.446 local terms energy: -583.016692 where: bonds (distance) C4'-P energy: -102.789 bonds (distance) P-C4' energy: -110.245 flat angles C4'-P-C4' energy: -123.017 flat angles P-C4'-P energy: -66.657 tors. eta vs tors. theta energy: -180.308 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2573.133915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.133915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.199625 (E_RNA) where: Base-Base interactions energy: -1852.283 where: short stacking energy: -768.199 Base-Backbone interact. energy: 4.077 local terms energy: -726.994487 where: bonds (distance) C4'-P energy: -131.352 bonds (distance) P-C4' energy: -136.156 flat angles C4'-P-C4' energy: -140.690 flat angles P-C4'-P energy: -96.137 tors. eta vs tors. theta energy: -222.660 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2524.568875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.568875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.350576 (E_RNA) where: Base-Base interactions energy: -1801.164 where: short stacking energy: -724.941 Base-Backbone interact. energy: -0.483 local terms energy: -725.703546 where: bonds (distance) C4'-P energy: -136.799 bonds (distance) P-C4' energy: -107.781 flat angles C4'-P-C4' energy: -150.742 flat angles P-C4'-P energy: -111.756 tors. eta vs tors. theta energy: -218.626 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2488.687030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.687030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.424468 (E_RNA) where: Base-Base interactions energy: -1753.553 where: short stacking energy: -732.358 Base-Backbone interact. energy: -4.232 local terms energy: -734.639520 where: bonds (distance) C4'-P energy: -131.353 bonds (distance) P-C4' energy: -137.012 flat angles C4'-P-C4' energy: -155.753 flat angles P-C4'-P energy: -99.515 tors. eta vs tors. theta energy: -211.007 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2408.962594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.962594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.676168 (E_RNA) where: Base-Base interactions energy: -1712.517 where: short stacking energy: -694.463 Base-Backbone interact. energy: 1.088 local terms energy: -701.246803 where: bonds (distance) C4'-P energy: -136.255 bonds (distance) P-C4' energy: -116.880 flat angles C4'-P-C4' energy: -131.722 flat angles P-C4'-P energy: -101.917 tors. eta vs tors. theta energy: -214.473 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: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2361.993304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.993304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.012073 (E_RNA) where: Base-Base interactions energy: -1683.696 where: short stacking energy: -689.116 Base-Backbone interact. energy: -6.254 local terms energy: -675.061723 where: bonds (distance) C4'-P energy: -115.255 bonds (distance) P-C4' energy: -122.731 flat angles C4'-P-C4' energy: -142.128 flat angles P-C4'-P energy: -89.092 tors. eta vs tors. theta energy: -205.856 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: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2309.222915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.222915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.545969 (E_RNA) where: Base-Base interactions energy: -1664.437 where: short stacking energy: -704.384 Base-Backbone interact. energy: -2.164 local terms energy: -654.944948 where: bonds (distance) C4'-P energy: -127.119 bonds (distance) P-C4' energy: -90.003 flat angles C4'-P-C4' energy: -148.782 flat angles P-C4'-P energy: -89.847 tors. eta vs tors. theta energy: -199.194 Dist. restrs. and SS energy: 12.323 (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: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2221.705516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.705516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.635022 (E_RNA) where: Base-Base interactions energy: -1563.348 where: short stacking energy: -618.670 Base-Backbone interact. energy: -0.642 local terms energy: -663.645173 where: bonds (distance) C4'-P energy: -113.235 bonds (distance) P-C4' energy: -124.761 flat angles C4'-P-C4' energy: -139.246 flat angles P-C4'-P energy: -87.884 tors. eta vs tors. theta energy: -198.520 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -2203.977141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.977141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.206172 (E_RNA) where: Base-Base interactions energy: -1578.723 where: short stacking energy: -643.241 Base-Backbone interact. energy: -1.566 local terms energy: -630.916705 where: bonds (distance) C4'-P energy: -99.515 bonds (distance) P-C4' energy: -113.100 flat angles C4'-P-C4' energy: -135.788 flat angles P-C4'-P energy: -88.511 tors. eta vs tors. theta energy: -194.002 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: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -2103.712357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.712357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.663429 (E_RNA) where: Base-Base interactions energy: -1534.253 where: short stacking energy: -627.039 Base-Backbone interact. energy: -3.279 local terms energy: -572.131611 where: bonds (distance) C4'-P energy: -113.508 bonds (distance) P-C4' energy: -85.344 flat angles C4'-P-C4' energy: -121.254 flat angles P-C4'-P energy: -75.538 tors. eta vs tors. theta energy: -176.488 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1987.685634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.685634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.852315 (E_RNA) where: Base-Base interactions energy: -1427.330 where: short stacking energy: -585.822 Base-Backbone interact. energy: 2.984 local terms energy: -575.505739 where: bonds (distance) C4'-P energy: -115.982 bonds (distance) P-C4' energy: -87.705 flat angles C4'-P-C4' energy: -130.926 flat angles P-C4'-P energy: -66.221 tors. eta vs tors. theta energy: -174.672 Dist. restrs. and SS energy: 12.167 (S_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: 439 Temperature: 0.900000 Total energy: -2551.522375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.522375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.649994 (E_RNA) where: Base-Base interactions energy: -1823.355 where: short stacking energy: -743.732 Base-Backbone interact. energy: -1.611 local terms energy: -728.684032 where: bonds (distance) C4'-P energy: -123.420 bonds (distance) P-C4' energy: -132.084 flat angles C4'-P-C4' energy: -155.675 flat angles P-C4'-P energy: -103.412 tors. eta vs tors. theta energy: -214.093 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: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2521.331114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.331114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.183881 (E_RNA) where: Base-Base interactions energy: -1794.416 where: short stacking energy: -738.604 Base-Backbone interact. energy: -3.873 local terms energy: -725.895363 where: bonds (distance) C4'-P energy: -133.408 bonds (distance) P-C4' energy: -123.400 flat angles C4'-P-C4' energy: -142.388 flat angles P-C4'-P energy: -111.391 tors. eta vs tors. theta energy: -215.308 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2460.632927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.632927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.475187 (E_RNA) where: Base-Base interactions energy: -1785.874 where: short stacking energy: -726.554 Base-Backbone interact. energy: -2.457 local terms energy: -677.144163 where: bonds (distance) C4'-P energy: -103.828 bonds (distance) P-C4' energy: -121.874 flat angles C4'-P-C4' energy: -144.428 flat angles P-C4'-P energy: -90.404 tors. eta vs tors. theta energy: -216.610 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2406.777913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.777913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.059774 (E_RNA) where: Base-Base interactions energy: -1725.333 where: short stacking energy: -719.605 Base-Backbone interact. energy: -1.854 local terms energy: -683.872536 where: bonds (distance) C4'-P energy: -118.781 bonds (distance) P-C4' energy: -110.807 flat angles C4'-P-C4' energy: -151.338 flat angles P-C4'-P energy: -104.085 tors. eta vs tors. theta energy: -198.861 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: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2347.792766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.792766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.123217 (E_RNA) where: Base-Base interactions energy: -1680.491 where: short stacking energy: -666.147 Base-Backbone interact. energy: 2.748 local terms energy: -675.380372 where: bonds (distance) C4'-P energy: -111.664 bonds (distance) P-C4' energy: -121.015 flat angles C4'-P-C4' energy: -137.600 flat angles P-C4'-P energy: -99.076 tors. eta vs tors. theta energy: -206.026 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: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -2282.012940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.012940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.303324 (E_RNA) where: Base-Base interactions energy: -1651.259 where: short stacking energy: -693.419 Base-Backbone interact. energy: 4.167 local terms energy: -640.210667 where: bonds (distance) C4'-P energy: -109.147 bonds (distance) P-C4' energy: -104.632 flat angles C4'-P-C4' energy: -131.500 flat angles P-C4'-P energy: -94.941 tors. eta vs tors. theta energy: -199.991 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: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -2211.962610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.962610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.783637 (E_RNA) where: Base-Base interactions energy: -1575.844 where: short stacking energy: -659.726 Base-Backbone interact. energy: -0.744 local terms energy: -640.196036 where: bonds (distance) C4'-P energy: -104.859 bonds (distance) P-C4' energy: -129.405 flat angles C4'-P-C4' energy: -133.925 flat angles P-C4'-P energy: -87.161 tors. eta vs tors. theta energy: -184.846 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: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -2168.982462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.982462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.249825 (E_RNA) where: Base-Base interactions energy: -1585.029 where: short stacking energy: -660.747 Base-Backbone interact. energy: -3.661 local terms energy: -586.559159 where: bonds (distance) C4'-P energy: -105.240 bonds (distance) P-C4' energy: -110.869 flat angles C4'-P-C4' energy: -118.280 flat angles P-C4'-P energy: -76.010 tors. eta vs tors. theta energy: -176.160 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: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -2119.362269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.362269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.783930 (E_RNA) where: Base-Base interactions energy: -1534.587 where: short stacking energy: -641.694 Base-Backbone interact. energy: -2.550 local terms energy: -589.646209 where: bonds (distance) C4'-P energy: -115.293 bonds (distance) P-C4' energy: -95.143 flat angles C4'-P-C4' energy: -118.492 flat angles P-C4'-P energy: -70.444 tors. eta vs tors. theta energy: -190.274 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -2030.561802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.561802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.391496 (E_RNA) where: Base-Base interactions energy: -1479.433 where: short stacking energy: -599.723 Base-Backbone interact. energy: -3.161 local terms energy: -558.797186 where: bonds (distance) C4'-P energy: -87.509 bonds (distance) P-C4' energy: -106.428 flat angles C4'-P-C4' energy: -115.144 flat angles P-C4'-P energy: -78.085 tors. eta vs tors. theta energy: -171.631 Dist. restrs. and SS energy: 10.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2581.538667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.538667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.855842 (E_RNA) where: Base-Base interactions energy: -1841.716 where: short stacking energy: -776.370 Base-Backbone interact. energy: -0.290 local terms energy: -742.849624 where: bonds (distance) C4'-P energy: -135.722 bonds (distance) P-C4' energy: -125.729 flat angles C4'-P-C4' energy: -160.648 flat angles P-C4'-P energy: -101.049 tors. eta vs tors. theta energy: -219.703 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2516.967852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.967852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.489556 (E_RNA) where: Base-Base interactions energy: -1795.842 where: short stacking energy: -749.269 Base-Backbone interact. energy: -2.033 local terms energy: -720.614646 where: bonds (distance) C4'-P energy: -123.919 bonds (distance) P-C4' energy: -123.335 flat angles C4'-P-C4' energy: -152.625 flat angles P-C4'-P energy: -102.281 tors. eta vs tors. theta energy: -218.455 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: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2478.413995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.413995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.262932 (E_RNA) where: Base-Base interactions energy: -1790.935 where: short stacking energy: -722.585 Base-Backbone interact. energy: 1.148 local terms energy: -691.476238 where: bonds (distance) C4'-P energy: -128.826 bonds (distance) P-C4' energy: -131.437 flat angles C4'-P-C4' energy: -144.205 flat angles P-C4'-P energy: -73.508 tors. eta vs tors. theta energy: -213.500 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2427.067653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.067653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.551253 (E_RNA) where: Base-Base interactions energy: -1750.932 where: short stacking energy: -713.884 Base-Backbone interact. energy: -1.840 local terms energy: -677.779358 where: bonds (distance) C4'-P energy: -134.983 bonds (distance) P-C4' energy: -104.431 flat angles C4'-P-C4' energy: -136.131 flat angles P-C4'-P energy: -93.074 tors. eta vs tors. theta energy: -209.160 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: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2357.655630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.655630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.100884 (E_RNA) where: Base-Base interactions energy: -1712.284 where: short stacking energy: -682.881 Base-Backbone interact. energy: 1.508 local terms energy: -650.325422 where: bonds (distance) C4'-P energy: -114.440 bonds (distance) P-C4' energy: -102.399 flat angles C4'-P-C4' energy: -145.339 flat angles P-C4'-P energy: -92.051 tors. eta vs tors. theta energy: -196.097 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2286.007150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.007150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.628426 (E_RNA) where: Base-Base interactions energy: -1673.859 where: short stacking energy: -695.156 Base-Backbone interact. energy: -0.835 local terms energy: -617.934280 where: bonds (distance) C4'-P energy: -108.896 bonds (distance) P-C4' energy: -97.893 flat angles C4'-P-C4' energy: -126.160 flat angles P-C4'-P energy: -88.752 tors. eta vs tors. theta energy: -196.233 Dist. restrs. and SS energy: 6.621 (S_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: 440 Temperature: 1.200000 Total energy: -2236.981704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.981704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.234128 (E_RNA) where: Base-Base interactions energy: -1608.986 where: short stacking energy: -662.182 Base-Backbone interact. energy: -3.615 local terms energy: -629.633205 where: bonds (distance) C4'-P energy: -100.201 bonds (distance) P-C4' energy: -121.109 flat angles C4'-P-C4' energy: -136.322 flat angles P-C4'-P energy: -79.549 tors. eta vs tors. theta energy: -192.452 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: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -2177.684809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.684809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.456075 (E_RNA) where: Base-Base interactions energy: -1564.950 where: short stacking energy: -633.340 Base-Backbone interact. energy: 0.486 local terms energy: -615.992033 where: bonds (distance) C4'-P energy: -101.990 bonds (distance) P-C4' energy: -103.047 flat angles C4'-P-C4' energy: -138.176 flat angles P-C4'-P energy: -78.869 tors. eta vs tors. theta energy: -193.911 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -2113.712527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.712527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.101640 (E_RNA) where: Base-Base interactions energy: -1525.333 where: short stacking energy: -620.674 Base-Backbone interact. energy: -2.406 local terms energy: -589.362573 where: bonds (distance) C4'-P energy: -97.402 bonds (distance) P-C4' energy: -108.739 flat angles C4'-P-C4' energy: -132.289 flat angles P-C4'-P energy: -83.899 tors. eta vs tors. theta energy: -167.034 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -2048.758880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.758880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.980845 (E_RNA) where: Base-Base interactions energy: -1500.169 where: short stacking energy: -604.095 Base-Backbone interact. energy: 6.368 local terms energy: -565.179470 where: bonds (distance) C4'-P energy: -89.484 bonds (distance) P-C4' energy: -82.010 flat angles C4'-P-C4' energy: -123.947 flat angles P-C4'-P energy: -80.618 tors. eta vs tors. theta energy: -189.120 Dist. restrs. and SS energy: 10.222 (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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2547.836122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.836122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.359752 (E_RNA) where: Base-Base interactions energy: -1805.211 where: short stacking energy: -727.459 Base-Backbone interact. energy: 0.442 local terms energy: -747.591290 where: bonds (distance) C4'-P energy: -129.256 bonds (distance) P-C4' energy: -134.978 flat angles C4'-P-C4' energy: -160.901 flat angles P-C4'-P energy: -108.637 tors. eta vs tors. theta energy: -213.820 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: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2503.661954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.661954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.982031 (E_RNA) where: Base-Base interactions energy: -1795.972 where: short stacking energy: -744.748 Base-Backbone interact. energy: 1.522 local terms energy: -711.532284 where: bonds (distance) C4'-P energy: -122.245 bonds (distance) P-C4' energy: -123.329 flat angles C4'-P-C4' energy: -157.555 flat angles P-C4'-P energy: -96.002 tors. eta vs tors. theta energy: -212.402 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: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2484.266113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.266113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.491176 (E_RNA) where: Base-Base interactions energy: -1777.734 where: short stacking energy: -722.837 Base-Backbone interact. energy: -2.862 local terms energy: -707.895400 where: bonds (distance) C4'-P energy: -115.645 bonds (distance) P-C4' energy: -136.302 flat angles C4'-P-C4' energy: -146.239 flat angles P-C4'-P energy: -103.090 tors. eta vs tors. theta energy: -206.619 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2406.220275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.220275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.056881 (E_RNA) where: Base-Base interactions energy: -1740.171 where: short stacking energy: -703.681 Base-Backbone interact. energy: -1.022 local terms energy: -667.863885 where: bonds (distance) C4'-P energy: -119.836 bonds (distance) P-C4' energy: -114.993 flat angles C4'-P-C4' energy: -135.615 flat angles P-C4'-P energy: -92.159 tors. eta vs tors. theta energy: -205.261 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: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2361.685973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.685973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.958669 (E_RNA) where: Base-Base interactions energy: -1711.527 where: short stacking energy: -694.038 Base-Backbone interact. energy: -2.218 local terms energy: -652.213251 where: bonds (distance) C4'-P energy: -117.839 bonds (distance) P-C4' energy: -116.304 flat angles C4'-P-C4' energy: -132.901 flat angles P-C4'-P energy: -83.309 tors. eta vs tors. theta energy: -201.859 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: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2311.652890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.652890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.153857 (E_RNA) where: Base-Base interactions energy: -1651.700 where: short stacking energy: -691.209 Base-Backbone interact. energy: -2.968 local terms energy: -666.485903 where: bonds (distance) C4'-P energy: -103.967 bonds (distance) P-C4' energy: -116.967 flat angles C4'-P-C4' energy: -137.569 flat angles P-C4'-P energy: -97.574 tors. eta vs tors. theta energy: -210.409 Dist. restrs. and SS energy: 9.501 (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: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2209.767655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.767655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.877927 (E_RNA) where: Base-Base interactions energy: -1569.605 where: short stacking energy: -643.363 Base-Backbone interact. energy: -1.419 local terms energy: -645.854063 where: bonds (distance) C4'-P energy: -109.526 bonds (distance) P-C4' energy: -114.292 flat angles C4'-P-C4' energy: -136.374 flat angles P-C4'-P energy: -91.650 tors. eta vs tors. theta energy: -194.012 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -2180.054515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.054515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.525632 (E_RNA) where: Base-Base interactions energy: -1567.353 where: short stacking energy: -636.160 Base-Backbone interact. energy: -3.363 local terms energy: -618.809369 where: bonds (distance) C4'-P energy: -112.831 bonds (distance) P-C4' energy: -113.054 flat angles C4'-P-C4' energy: -135.275 flat angles P-C4'-P energy: -79.702 tors. eta vs tors. theta energy: -177.947 Dist. restrs. and SS energy: 9.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -2156.649225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.649225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.516960 (E_RNA) where: Base-Base interactions energy: -1577.448 where: short stacking energy: -633.097 Base-Backbone interact. energy: -2.486 local terms energy: -583.582814 where: bonds (distance) C4'-P energy: -90.011 bonds (distance) P-C4' energy: -103.478 flat angles C4'-P-C4' energy: -117.815 flat angles P-C4'-P energy: -86.872 tors. eta vs tors. theta energy: -185.407 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -2081.877082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.877082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.566200 (E_RNA) where: Base-Base interactions energy: -1505.024 where: short stacking energy: -621.996 Base-Backbone interact. energy: -1.325 local terms energy: -584.218115 where: bonds (distance) C4'-P energy: -78.325 bonds (distance) P-C4' energy: -119.480 flat angles C4'-P-C4' energy: -132.638 flat angles P-C4'-P energy: -70.358 tors. eta vs tors. theta energy: -183.418 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2529.178808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.178808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.119563 (E_RNA) where: Base-Base interactions energy: -1778.809 where: short stacking energy: -735.800 Base-Backbone interact. energy: -2.912 local terms energy: -749.398351 where: bonds (distance) C4'-P energy: -136.084 bonds (distance) P-C4' energy: -138.489 flat angles C4'-P-C4' energy: -158.571 flat angles P-C4'-P energy: -112.736 tors. eta vs tors. theta energy: -203.518 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2513.376991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.376991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.916383 (E_RNA) where: Base-Base interactions energy: -1797.304 where: short stacking energy: -750.520 Base-Backbone interact. energy: -2.052 local terms energy: -715.560702 where: bonds (distance) C4'-P energy: -126.075 bonds (distance) P-C4' energy: -123.211 flat angles C4'-P-C4' energy: -145.566 flat angles P-C4'-P energy: -102.027 tors. eta vs tors. theta energy: -218.682 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2474.113369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.113369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.866540 (E_RNA) where: Base-Base interactions energy: -1761.437 where: short stacking energy: -736.248 Base-Backbone interact. energy: -1.934 local terms energy: -714.495217 where: bonds (distance) C4'-P energy: -124.108 bonds (distance) P-C4' energy: -133.080 flat angles C4'-P-C4' energy: -144.355 flat angles P-C4'-P energy: -99.609 tors. eta vs tors. theta energy: -213.343 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: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2442.873814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.873814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.238543 (E_RNA) where: Base-Base interactions energy: -1747.763 where: short stacking energy: -710.989 Base-Backbone interact. energy: -0.987 local terms energy: -696.488612 where: bonds (distance) C4'-P energy: -114.751 bonds (distance) P-C4' energy: -119.866 flat angles C4'-P-C4' energy: -151.004 flat angles P-C4'-P energy: -101.093 tors. eta vs tors. theta energy: -209.776 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: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2374.061730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.061730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.127087 (E_RNA) where: Base-Base interactions energy: -1702.822 where: short stacking energy: -693.537 Base-Backbone interact. energy: 1.870 local terms energy: -677.175152 where: bonds (distance) C4'-P energy: -115.341 bonds (distance) P-C4' energy: -122.481 flat angles C4'-P-C4' energy: -152.534 flat angles P-C4'-P energy: -95.072 tors. eta vs tors. theta energy: -191.747 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2272.067478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.067478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.435831 (E_RNA) where: Base-Base interactions energy: -1635.321 where: short stacking energy: -662.899 Base-Backbone interact. energy: -1.609 local terms energy: -642.505730 where: bonds (distance) C4'-P energy: -112.383 bonds (distance) P-C4' energy: -105.677 flat angles C4'-P-C4' energy: -132.557 flat angles P-C4'-P energy: -100.518 tors. eta vs tors. theta energy: -191.371 Dist. restrs. and SS energy: 7.368 (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: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2208.618314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.618314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.504673 (E_RNA) where: Base-Base interactions energy: -1591.643 where: short stacking energy: -656.214 Base-Backbone interact. energy: -2.321 local terms energy: -621.540892 where: bonds (distance) C4'-P energy: -111.676 bonds (distance) P-C4' energy: -101.718 flat angles C4'-P-C4' energy: -141.722 flat angles P-C4'-P energy: -80.305 tors. eta vs tors. theta energy: -186.119 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -2151.895455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.895455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.462376 (E_RNA) where: Base-Base interactions energy: -1528.968 where: short stacking energy: -634.944 Base-Backbone interact. energy: 1.169 local terms energy: -628.663733 where: bonds (distance) C4'-P energy: -107.286 bonds (distance) P-C4' energy: -96.771 flat angles C4'-P-C4' energy: -132.529 flat angles P-C4'-P energy: -98.227 tors. eta vs tors. theta energy: -193.851 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: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -2071.183010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.183010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.072447 (E_RNA) where: Base-Base interactions energy: -1499.249 where: short stacking energy: -592.150 Base-Backbone interact. energy: -0.807 local terms energy: -575.015656 where: bonds (distance) C4'-P energy: -89.568 bonds (distance) P-C4' energy: -92.016 flat angles C4'-P-C4' energy: -139.356 flat angles P-C4'-P energy: -89.057 tors. eta vs tors. theta energy: -165.018 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: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -2109.971146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.971146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.390875 (E_RNA) where: Base-Base interactions energy: -1532.665 where: short stacking energy: -624.243 Base-Backbone interact. energy: 1.293 local terms energy: -589.019088 where: bonds (distance) C4'-P energy: -90.068 bonds (distance) P-C4' energy: -115.829 flat angles C4'-P-C4' energy: -135.618 flat angles P-C4'-P energy: -76.568 tors. eta vs tors. theta energy: -170.937 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2526.620653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.620653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.242354 (E_RNA) where: Base-Base interactions energy: -1801.219 where: short stacking energy: -756.912 Base-Backbone interact. energy: -0.251 local terms energy: -727.772963 where: bonds (distance) C4'-P energy: -135.238 bonds (distance) P-C4' energy: -133.009 flat angles C4'-P-C4' energy: -149.881 flat angles P-C4'-P energy: -98.496 tors. eta vs tors. theta energy: -211.149 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2511.238184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.238184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.244119 (E_RNA) where: Base-Base interactions energy: -1804.510 where: short stacking energy: -739.700 Base-Backbone interact. energy: -4.364 local terms energy: -705.369726 where: bonds (distance) C4'-P energy: -132.046 bonds (distance) P-C4' energy: -115.831 flat angles C4'-P-C4' energy: -147.864 flat angles P-C4'-P energy: -97.756 tors. eta vs tors. theta energy: -211.872 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2484.303288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.303288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.436958 (E_RNA) where: Base-Base interactions energy: -1779.480 where: short stacking energy: -745.995 Base-Backbone interact. energy: -2.268 local terms energy: -705.688580 where: bonds (distance) C4'-P energy: -127.134 bonds (distance) P-C4' energy: -118.483 flat angles C4'-P-C4' energy: -148.477 flat angles P-C4'-P energy: -94.844 tors. eta vs tors. theta energy: -216.751 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: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2424.041011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.041011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.079760 (E_RNA) where: Base-Base interactions energy: -1737.883 where: short stacking energy: -693.069 Base-Backbone interact. energy: -1.632 local terms energy: -687.565029 where: bonds (distance) C4'-P energy: -115.107 bonds (distance) P-C4' energy: -129.619 flat angles C4'-P-C4' energy: -146.866 flat angles P-C4'-P energy: -94.078 tors. eta vs tors. theta energy: -201.895 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: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2427.978526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.978526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.707897 (E_RNA) where: Base-Base interactions energy: -1739.769 where: short stacking energy: -713.824 Base-Backbone interact. energy: -4.169 local terms energy: -686.769638 where: bonds (distance) C4'-P energy: -111.950 bonds (distance) P-C4' energy: -116.145 flat angles C4'-P-C4' energy: -145.719 flat angles P-C4'-P energy: -99.501 tors. eta vs tors. theta energy: -213.455 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -2273.580818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.580818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.171700 (E_RNA) where: Base-Base interactions energy: -1622.871 where: short stacking energy: -670.552 Base-Backbone interact. energy: 3.074 local terms energy: -656.375190 where: bonds (distance) C4'-P energy: -111.228 bonds (distance) P-C4' energy: -120.969 flat angles C4'-P-C4' energy: -134.688 flat angles P-C4'-P energy: -90.927 tors. eta vs tors. theta energy: -198.563 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: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2227.107401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.107401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.666526 (E_RNA) where: Base-Base interactions energy: -1593.900 where: short stacking energy: -642.427 Base-Backbone interact. energy: -2.591 local terms energy: -639.175955 where: bonds (distance) C4'-P energy: -113.182 bonds (distance) P-C4' energy: -122.192 flat angles C4'-P-C4' energy: -131.007 flat angles P-C4'-P energy: -81.226 tors. eta vs tors. theta energy: -191.569 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -2141.990926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.990926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.362086 (E_RNA) where: Base-Base interactions energy: -1555.721 where: short stacking energy: -636.798 Base-Backbone interact. energy: 0.798 local terms energy: -593.438951 where: bonds (distance) C4'-P energy: -96.352 bonds (distance) P-C4' energy: -107.616 flat angles C4'-P-C4' energy: -126.708 flat angles P-C4'-P energy: -78.893 tors. eta vs tors. theta energy: -183.871 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: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -2093.542481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.542481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.455016 (E_RNA) where: Base-Base interactions energy: -1520.708 where: short stacking energy: -623.966 Base-Backbone interact. energy: 0.937 local terms energy: -579.683732 where: bonds (distance) C4'-P energy: -113.118 bonds (distance) P-C4' energy: -82.263 flat angles C4'-P-C4' energy: -123.874 flat angles P-C4'-P energy: -73.004 tors. eta vs tors. theta energy: -187.424 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -2099.857373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.857373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.868451 (E_RNA) where: Base-Base interactions energy: -1539.346 where: short stacking energy: -642.659 Base-Backbone interact. energy: 0.991 local terms energy: -569.513195 where: bonds (distance) C4'-P energy: -87.659 bonds (distance) P-C4' energy: -105.999 flat angles C4'-P-C4' energy: -110.165 flat angles P-C4'-P energy: -79.008 tors. eta vs tors. theta energy: -186.682 Dist. restrs. and SS energy: 8.011 (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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2532.013008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.013008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.863192 (E_RNA) where: Base-Base interactions energy: -1802.761 where: short stacking energy: -750.504 Base-Backbone interact. energy: -0.063 local terms energy: -732.039014 where: bonds (distance) C4'-P energy: -128.021 bonds (distance) P-C4' energy: -143.583 flat angles C4'-P-C4' energy: -154.722 flat angles P-C4'-P energy: -86.157 tors. eta vs tors. theta energy: -219.555 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: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2473.816460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.816460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.849319 (E_RNA) where: Base-Base interactions energy: -1768.481 where: short stacking energy: -733.594 Base-Backbone interact. energy: -3.172 local terms energy: -706.195770 where: bonds (distance) C4'-P energy: -119.951 bonds (distance) P-C4' energy: -122.457 flat angles C4'-P-C4' energy: -157.933 flat angles P-C4'-P energy: -94.970 tors. eta vs tors. theta energy: -210.884 Dist. restrs. and SS energy: 4.033 (S_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: 444 Temperature: 1.000000 Total energy: -2460.153562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.153562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.298939 (E_RNA) where: Base-Base interactions energy: -1747.556 where: short stacking energy: -715.666 Base-Backbone interact. energy: -0.158 local terms energy: -715.585308 where: bonds (distance) C4'-P energy: -113.955 bonds (distance) P-C4' energy: -130.449 flat angles C4'-P-C4' energy: -146.983 flat angles P-C4'-P energy: -108.523 tors. eta vs tors. theta energy: -215.675 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2447.488368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.488368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.094653 (E_RNA) where: Base-Base interactions energy: -1760.773 where: short stacking energy: -723.243 Base-Backbone interact. energy: -3.108 local terms energy: -689.213849 where: bonds (distance) C4'-P energy: -109.024 bonds (distance) P-C4' energy: -123.472 flat angles C4'-P-C4' energy: -146.657 flat angles P-C4'-P energy: -98.042 tors. eta vs tors. theta energy: -212.019 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: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2403.582562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.582562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.227566 (E_RNA) where: Base-Base interactions energy: -1746.719 where: short stacking energy: -742.984 Base-Backbone interact. energy: -2.934 local terms energy: -656.574638 where: bonds (distance) C4'-P energy: -97.073 bonds (distance) P-C4' energy: -115.513 flat angles C4'-P-C4' energy: -131.768 flat angles P-C4'-P energy: -97.011 tors. eta vs tors. theta energy: -215.210 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2298.182374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.182374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.410032 (E_RNA) where: Base-Base interactions energy: -1671.995 where: short stacking energy: -668.782 Base-Backbone interact. energy: 1.978 local terms energy: -631.393844 where: bonds (distance) C4'-P energy: -111.480 bonds (distance) P-C4' energy: -117.540 flat angles C4'-P-C4' energy: -135.857 flat angles P-C4'-P energy: -76.317 tors. eta vs tors. theta energy: -190.199 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2270.836782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.836782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.710759 (E_RNA) where: Base-Base interactions energy: -1619.313 where: short stacking energy: -642.907 Base-Backbone interact. energy: -3.121 local terms energy: -651.277483 where: bonds (distance) C4'-P energy: -113.236 bonds (distance) P-C4' energy: -121.707 flat angles C4'-P-C4' energy: -145.091 flat angles P-C4'-P energy: -78.458 tors. eta vs tors. theta energy: -192.786 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: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -2183.815583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.815583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.241925 (E_RNA) where: Base-Base interactions energy: -1602.320 where: short stacking energy: -657.203 Base-Backbone interact. energy: -0.447 local terms energy: -591.474396 where: bonds (distance) C4'-P energy: -97.918 bonds (distance) P-C4' energy: -96.354 flat angles C4'-P-C4' energy: -130.461 flat angles P-C4'-P energy: -74.805 tors. eta vs tors. theta energy: -191.936 Dist. restrs. and SS energy: 10.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -2163.770312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.770312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.608575 (E_RNA) where: Base-Base interactions energy: -1571.112 where: short stacking energy: -639.648 Base-Backbone interact. energy: -2.412 local terms energy: -596.084457 where: bonds (distance) C4'-P energy: -94.511 bonds (distance) P-C4' energy: -101.747 flat angles C4'-P-C4' energy: -130.909 flat angles P-C4'-P energy: -77.787 tors. eta vs tors. theta energy: -191.131 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1998.587352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.587352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.949571 (E_RNA) where: Base-Base interactions energy: -1448.107 where: short stacking energy: -608.196 Base-Backbone interact. energy: -2.007 local terms energy: -555.835018 where: bonds (distance) C4'-P energy: -80.798 bonds (distance) P-C4' energy: -99.090 flat angles C4'-P-C4' energy: -131.256 flat angles P-C4'-P energy: -58.573 tors. eta vs tors. theta energy: -186.118 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2539.143839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.143839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.411087 (E_RNA) where: Base-Base interactions energy: -1804.485 where: short stacking energy: -754.616 Base-Backbone interact. energy: -3.636 local terms energy: -736.290393 where: bonds (distance) C4'-P energy: -126.197 bonds (distance) P-C4' energy: -132.776 flat angles C4'-P-C4' energy: -149.557 flat angles P-C4'-P energy: -111.468 tors. eta vs tors. theta energy: -216.292 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: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2523.399493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.399493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.041169 (E_RNA) where: Base-Base interactions energy: -1800.098 where: short stacking energy: -732.933 Base-Backbone interact. energy: -1.452 local terms energy: -723.491263 where: bonds (distance) C4'-P energy: -140.871 bonds (distance) P-C4' energy: -121.043 flat angles C4'-P-C4' energy: -149.894 flat angles P-C4'-P energy: -99.371 tors. eta vs tors. theta energy: -212.312 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2473.303712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.303712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.779411 (E_RNA) where: Base-Base interactions energy: -1780.243 where: short stacking energy: -724.089 Base-Backbone interact. energy: -0.571 local terms energy: -696.965194 where: bonds (distance) C4'-P energy: -125.062 bonds (distance) P-C4' energy: -124.342 flat angles C4'-P-C4' energy: -138.895 flat angles P-C4'-P energy: -91.580 tors. eta vs tors. theta energy: -217.086 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: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2412.852934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.852934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.889584 (E_RNA) where: Base-Base interactions energy: -1731.840 where: short stacking energy: -714.818 Base-Backbone interact. energy: -0.408 local terms energy: -683.641974 where: bonds (distance) C4'-P energy: -114.205 bonds (distance) P-C4' energy: -116.767 flat angles C4'-P-C4' energy: -144.209 flat angles P-C4'-P energy: -101.973 tors. eta vs tors. theta energy: -206.489 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2392.980148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.980148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.488249 (E_RNA) where: Base-Base interactions energy: -1737.784 where: short stacking energy: -716.016 Base-Backbone interact. energy: -1.019 local terms energy: -657.684782 where: bonds (distance) C4'-P energy: -117.072 bonds (distance) P-C4' energy: -115.436 flat angles C4'-P-C4' energy: -134.691 flat angles P-C4'-P energy: -84.578 tors. eta vs tors. theta energy: -205.908 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2346.318759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.318759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.170197 (E_RNA) where: Base-Base interactions energy: -1697.099 where: short stacking energy: -678.759 Base-Backbone interact. energy: -1.875 local terms energy: -653.196773 where: bonds (distance) C4'-P energy: -119.540 bonds (distance) P-C4' energy: -113.030 flat angles C4'-P-C4' energy: -142.232 flat angles P-C4'-P energy: -80.745 tors. eta vs tors. theta energy: -197.650 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2227.955962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.955962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.743507 (E_RNA) where: Base-Base interactions energy: -1627.405 where: short stacking energy: -660.763 Base-Backbone interact. energy: -0.687 local terms energy: -603.651559 where: bonds (distance) C4'-P energy: -98.136 bonds (distance) P-C4' energy: -92.953 flat angles C4'-P-C4' energy: -135.060 flat angles P-C4'-P energy: -84.884 tors. eta vs tors. theta energy: -192.619 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: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -2158.458063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.458063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.153425 (E_RNA) where: Base-Base interactions energy: -1583.372 where: short stacking energy: -637.684 Base-Backbone interact. energy: -4.557 local terms energy: -583.224640 where: bonds (distance) C4'-P energy: -93.185 bonds (distance) P-C4' energy: -100.459 flat angles C4'-P-C4' energy: -120.040 flat angles P-C4'-P energy: -74.065 tors. eta vs tors. theta energy: -195.475 Dist. restrs. and SS energy: 12.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -2093.307919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.307919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.101844 (E_RNA) where: Base-Base interactions energy: -1529.957 where: short stacking energy: -632.649 Base-Backbone interact. energy: -3.294 local terms energy: -564.850208 where: bonds (distance) C4'-P energy: -99.601 bonds (distance) P-C4' energy: -101.538 flat angles C4'-P-C4' energy: -124.622 flat angles P-C4'-P energy: -56.728 tors. eta vs tors. theta energy: -182.361 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -2015.335982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.335982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.213059 (E_RNA) where: Base-Base interactions energy: -1482.052 where: short stacking energy: -606.642 Base-Backbone interact. energy: -2.237 local terms energy: -537.924803 where: bonds (distance) C4'-P energy: -92.212 bonds (distance) P-C4' energy: -90.141 flat angles C4'-P-C4' energy: -116.381 flat angles P-C4'-P energy: -66.938 tors. eta vs tors. theta energy: -172.253 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2575.410643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.410643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.379093 (E_RNA) where: Base-Base interactions energy: -1825.886 where: short stacking energy: -747.496 Base-Backbone interact. energy: -3.157 local terms energy: -750.336544 where: bonds (distance) C4'-P energy: -126.234 bonds (distance) P-C4' energy: -136.983 flat angles C4'-P-C4' energy: -158.164 flat angles P-C4'-P energy: -105.986 tors. eta vs tors. theta energy: -222.968 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: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2507.309085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.309085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.533010 (E_RNA) where: Base-Base interactions energy: -1797.426 where: short stacking energy: -712.275 Base-Backbone interact. energy: -2.543 local terms energy: -709.564240 where: bonds (distance) C4'-P energy: -123.933 bonds (distance) P-C4' energy: -141.589 flat angles C4'-P-C4' energy: -145.598 flat angles P-C4'-P energy: -105.412 tors. eta vs tors. theta energy: -193.031 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2471.150520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.150520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.146215 (E_RNA) where: Base-Base interactions energy: -1778.570 where: short stacking energy: -723.794 Base-Backbone interact. energy: 0.151 local terms energy: -695.726712 where: bonds (distance) C4'-P energy: -128.074 bonds (distance) P-C4' energy: -121.080 flat angles C4'-P-C4' energy: -145.483 flat angles P-C4'-P energy: -90.306 tors. eta vs tors. theta energy: -210.784 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: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2409.828986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.828986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.549160 (E_RNA) where: Base-Base interactions energy: -1718.741 where: short stacking energy: -717.180 Base-Backbone interact. energy: -0.117 local terms energy: -694.690930 where: bonds (distance) C4'-P energy: -120.321 bonds (distance) P-C4' energy: -126.680 flat angles C4'-P-C4' energy: -138.650 flat angles P-C4'-P energy: -100.882 tors. eta vs tors. theta energy: -208.158 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2393.209335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.209335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.878374 (E_RNA) where: Base-Base interactions energy: -1730.440 where: short stacking energy: -705.771 Base-Backbone interact. energy: -1.944 local terms energy: -663.494380 where: bonds (distance) C4'-P energy: -120.286 bonds (distance) P-C4' energy: -109.956 flat angles C4'-P-C4' energy: -142.036 flat angles P-C4'-P energy: -86.688 tors. eta vs tors. theta energy: -204.528 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2384.048245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.048245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.891199 (E_RNA) where: Base-Base interactions energy: -1700.872 where: short stacking energy: -710.250 Base-Backbone interact. energy: -0.836 local terms energy: -685.183544 where: bonds (distance) C4'-P energy: -109.001 bonds (distance) P-C4' energy: -118.598 flat angles C4'-P-C4' energy: -145.947 flat angles P-C4'-P energy: -96.997 tors. eta vs tors. theta energy: -214.640 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: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -2187.446166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.446166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.662866 (E_RNA) where: Base-Base interactions energy: -1614.128 where: short stacking energy: -650.663 Base-Backbone interact. energy: -2.369 local terms energy: -582.165982 where: bonds (distance) C4'-P energy: -96.888 bonds (distance) P-C4' energy: -101.996 flat angles C4'-P-C4' energy: -122.586 flat angles P-C4'-P energy: -80.704 tors. eta vs tors. theta energy: -179.992 Dist. restrs. and SS energy: 11.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -2200.272571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.272571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.942337 (E_RNA) where: Base-Base interactions energy: -1617.028 where: short stacking energy: -651.517 Base-Backbone interact. energy: -0.047 local terms energy: -590.866842 where: bonds (distance) C4'-P energy: -88.973 bonds (distance) P-C4' energy: -91.346 flat angles C4'-P-C4' energy: -136.369 flat angles P-C4'-P energy: -87.713 tors. eta vs tors. theta energy: -186.466 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -2063.377524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.377524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.396747 (E_RNA) where: Base-Base interactions energy: -1524.285 where: short stacking energy: -607.209 Base-Backbone interact. energy: -1.681 local terms energy: -543.430281 where: bonds (distance) C4'-P energy: -89.234 bonds (distance) P-C4' energy: -97.896 flat angles C4'-P-C4' energy: -121.725 flat angles P-C4'-P energy: -57.523 tors. eta vs tors. theta energy: -177.052 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: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -2027.267893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.267893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.405416 (E_RNA) where: Base-Base interactions energy: -1494.654 where: short stacking energy: -589.900 Base-Backbone interact. energy: 5.206 local terms energy: -544.956870 where: bonds (distance) C4'-P energy: -79.187 bonds (distance) P-C4' energy: -107.366 flat angles C4'-P-C4' energy: -114.558 flat angles P-C4'-P energy: -68.314 tors. eta vs tors. theta energy: -175.531 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: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2543.299786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.299786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.316717 (E_RNA) where: Base-Base interactions energy: -1820.038 where: short stacking energy: -750.007 Base-Backbone interact. energy: -1.810 local terms energy: -724.468771 where: bonds (distance) C4'-P energy: -112.846 bonds (distance) P-C4' energy: -139.016 flat angles C4'-P-C4' energy: -150.653 flat angles P-C4'-P energy: -103.561 tors. eta vs tors. theta energy: -218.394 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: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2532.745626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.745626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.913595 (E_RNA) where: Base-Base interactions energy: -1824.861 where: short stacking energy: -750.793 Base-Backbone interact. energy: -3.099 local terms energy: -706.952817 where: bonds (distance) C4'-P energy: -108.856 bonds (distance) P-C4' energy: -137.138 flat angles C4'-P-C4' energy: -149.386 flat angles P-C4'-P energy: -95.963 tors. eta vs tors. theta energy: -215.609 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2469.391219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.391219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.437311 (E_RNA) where: Base-Base interactions energy: -1773.635 where: short stacking energy: -724.619 Base-Backbone interact. energy: 0.020 local terms energy: -698.821548 where: bonds (distance) C4'-P energy: -110.371 bonds (distance) P-C4' energy: -140.165 flat angles C4'-P-C4' energy: -146.939 flat angles P-C4'-P energy: -98.369 tors. eta vs tors. theta energy: -202.977 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2427.845265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.845265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.990654 (E_RNA) where: Base-Base interactions energy: -1721.520 where: short stacking energy: -696.493 Base-Backbone interact. energy: -2.731 local terms energy: -706.739661 where: bonds (distance) C4'-P energy: -129.616 bonds (distance) P-C4' energy: -130.225 flat angles C4'-P-C4' energy: -152.249 flat angles P-C4'-P energy: -92.704 tors. eta vs tors. theta energy: -201.944 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: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2391.237220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.237220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.216520 (E_RNA) where: Base-Base interactions energy: -1727.725 where: short stacking energy: -727.620 Base-Backbone interact. energy: -3.109 local terms energy: -663.383266 where: bonds (distance) C4'-P energy: -99.669 bonds (distance) P-C4' energy: -107.947 flat angles C4'-P-C4' energy: -147.302 flat angles P-C4'-P energy: -95.155 tors. eta vs tors. theta energy: -213.311 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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2351.304956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.304956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.446474 (E_RNA) where: Base-Base interactions energy: -1691.650 where: short stacking energy: -685.996 Base-Backbone interact. energy: -3.408 local terms energy: -661.388833 where: bonds (distance) C4'-P energy: -110.766 bonds (distance) P-C4' energy: -121.900 flat angles C4'-P-C4' energy: -130.124 flat angles P-C4'-P energy: -96.314 tors. eta vs tors. theta energy: -202.285 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2214.495516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.495516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.916577 (E_RNA) where: Base-Base interactions energy: -1594.687 where: short stacking energy: -652.802 Base-Backbone interact. energy: -0.787 local terms energy: -628.442614 where: bonds (distance) C4'-P energy: -107.830 bonds (distance) P-C4' energy: -109.563 flat angles C4'-P-C4' energy: -135.474 flat angles P-C4'-P energy: -84.262 tors. eta vs tors. theta energy: -191.314 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -2176.446379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.446379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.061742 (E_RNA) where: Base-Base interactions energy: -1564.825 where: short stacking energy: -646.433 Base-Backbone interact. energy: -0.242 local terms energy: -619.994337 where: bonds (distance) C4'-P energy: -111.634 bonds (distance) P-C4' energy: -111.530 flat angles C4'-P-C4' energy: -127.863 flat angles P-C4'-P energy: -88.583 tors. eta vs tors. theta energy: -180.385 Dist. restrs. and SS energy: 8.615 (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: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -2084.290310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.290310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.910312 (E_RNA) where: Base-Base interactions energy: -1527.948 where: short stacking energy: -618.825 Base-Backbone interact. energy: 0.925 local terms energy: -560.887638 where: bonds (distance) C4'-P energy: -97.886 bonds (distance) P-C4' energy: -93.129 flat angles C4'-P-C4' energy: -118.128 flat angles P-C4'-P energy: -80.907 tors. eta vs tors. theta energy: -170.838 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1994.164264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.164264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.880462 (E_RNA) where: Base-Base interactions energy: -1433.049 where: short stacking energy: -575.922 Base-Backbone interact. energy: -1.939 local terms energy: -567.892505 where: bonds (distance) C4'-P energy: -89.979 bonds (distance) P-C4' energy: -117.579 flat angles C4'-P-C4' energy: -128.282 flat angles P-C4'-P energy: -73.895 tors. eta vs tors. theta energy: -158.157 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2565.647056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.647056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.893944 (E_RNA) where: Base-Base interactions energy: -1830.987 where: short stacking energy: -762.605 Base-Backbone interact. energy: -2.374 local terms energy: -735.532404 where: bonds (distance) C4'-P energy: -120.469 bonds (distance) P-C4' energy: -116.853 flat angles C4'-P-C4' energy: -163.808 flat angles P-C4'-P energy: -106.800 tors. eta vs tors. theta energy: -227.603 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: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2538.955876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.955876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.953274 (E_RNA) where: Base-Base interactions energy: -1812.959 where: short stacking energy: -771.835 Base-Backbone interact. energy: -2.639 local terms energy: -725.355375 where: bonds (distance) C4'-P energy: -127.320 bonds (distance) P-C4' energy: -124.529 flat angles C4'-P-C4' energy: -152.731 flat angles P-C4'-P energy: -104.063 tors. eta vs tors. theta energy: -216.712 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2498.899310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.899310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.423997 (E_RNA) where: Base-Base interactions energy: -1792.855 where: short stacking energy: -744.217 Base-Backbone interact. energy: -0.837 local terms energy: -707.731338 where: bonds (distance) C4'-P energy: -122.189 bonds (distance) P-C4' energy: -137.315 flat angles C4'-P-C4' energy: -149.805 flat angles P-C4'-P energy: -85.189 tors. eta vs tors. theta energy: -213.233 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2413.167970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.167970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.825398 (E_RNA) where: Base-Base interactions energy: -1726.957 where: short stacking energy: -695.087 Base-Backbone interact. energy: -2.518 local terms energy: -686.350122 where: bonds (distance) C4'-P energy: -120.089 bonds (distance) P-C4' energy: -104.189 flat angles C4'-P-C4' energy: -146.326 flat angles P-C4'-P energy: -103.895 tors. eta vs tors. theta energy: -211.851 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2366.777549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.777549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.401067 (E_RNA) where: Base-Base interactions energy: -1697.300 where: short stacking energy: -674.934 Base-Backbone interact. energy: 2.723 local terms energy: -675.823917 where: bonds (distance) C4'-P energy: -111.362 bonds (distance) P-C4' energy: -123.718 flat angles C4'-P-C4' energy: -143.422 flat angles P-C4'-P energy: -88.666 tors. eta vs tors. theta energy: -208.655 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2330.001673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.001673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.568795 (E_RNA) where: Base-Base interactions energy: -1665.235 where: short stacking energy: -686.718 Base-Backbone interact. energy: -1.464 local terms energy: -665.869953 where: bonds (distance) C4'-P energy: -100.826 bonds (distance) P-C4' energy: -119.098 flat angles C4'-P-C4' energy: -144.595 flat angles P-C4'-P energy: -89.423 tors. eta vs tors. theta energy: -211.928 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2208.814853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.814853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.973599 (E_RNA) where: Base-Base interactions energy: -1625.831 where: short stacking energy: -665.285 Base-Backbone interact. energy: 4.664 local terms energy: -595.807141 where: bonds (distance) C4'-P energy: -104.151 bonds (distance) P-C4' energy: -102.633 flat angles C4'-P-C4' energy: -123.480 flat angles P-C4'-P energy: -75.005 tors. eta vs tors. theta energy: -190.538 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: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -2155.394868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.394868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.665435 (E_RNA) where: Base-Base interactions energy: -1540.602 where: short stacking energy: -636.177 Base-Backbone interact. energy: -1.743 local terms energy: -619.319967 where: bonds (distance) C4'-P energy: -98.387 bonds (distance) P-C4' energy: -96.090 flat angles C4'-P-C4' energy: -142.573 flat angles P-C4'-P energy: -80.671 tors. eta vs tors. theta energy: -201.600 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -2103.350509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.350509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.705238 (E_RNA) where: Base-Base interactions energy: -1503.719 where: short stacking energy: -623.503 Base-Backbone interact. energy: 0.737 local terms energy: -604.723791 where: bonds (distance) C4'-P energy: -126.716 bonds (distance) P-C4' energy: -99.048 flat angles C4'-P-C4' energy: -120.382 flat angles P-C4'-P energy: -78.994 tors. eta vs tors. theta energy: -179.583 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1979.397209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.397209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.786245 (E_RNA) where: Base-Base interactions energy: -1428.405 where: short stacking energy: -562.781 Base-Backbone interact. energy: -1.810 local terms energy: -555.571966 where: bonds (distance) C4'-P energy: -98.765 bonds (distance) P-C4' energy: -99.589 flat angles C4'-P-C4' energy: -106.082 flat angles P-C4'-P energy: -90.558 tors. eta vs tors. theta energy: -160.578 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2574.119699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.119699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.513372 (E_RNA) where: Base-Base interactions energy: -1830.450 where: short stacking energy: -753.473 Base-Backbone interact. energy: -1.157 local terms energy: -745.906627 where: bonds (distance) C4'-P energy: -129.169 bonds (distance) P-C4' energy: -144.029 flat angles C4'-P-C4' energy: -155.523 flat angles P-C4'-P energy: -98.619 tors. eta vs tors. theta energy: -218.566 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: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2520.485386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.485386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.125704 (E_RNA) where: Base-Base interactions energy: -1814.557 where: short stacking energy: -746.599 Base-Backbone interact. energy: -3.876 local terms energy: -703.692558 where: bonds (distance) C4'-P energy: -122.380 bonds (distance) P-C4' energy: -135.987 flat angles C4'-P-C4' energy: -139.961 flat angles P-C4'-P energy: -96.284 tors. eta vs tors. theta energy: -209.080 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2445.725670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.725670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.957609 (E_RNA) where: Base-Base interactions energy: -1770.696 where: short stacking energy: -731.857 Base-Backbone interact. energy: 4.299 local terms energy: -682.560551 where: bonds (distance) C4'-P energy: -130.556 bonds (distance) P-C4' energy: -112.042 flat angles C4'-P-C4' energy: -140.475 flat angles P-C4'-P energy: -90.008 tors. eta vs tors. theta energy: -209.479 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2429.640819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.640819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.445007 (E_RNA) where: Base-Base interactions energy: -1731.147 where: short stacking energy: -699.254 Base-Backbone interact. energy: -3.628 local terms energy: -697.670225 where: bonds (distance) C4'-P energy: -122.156 bonds (distance) P-C4' energy: -122.443 flat angles C4'-P-C4' energy: -147.394 flat angles P-C4'-P energy: -91.690 tors. eta vs tors. theta energy: -213.987 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2389.864734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.864734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.567026 (E_RNA) where: Base-Base interactions energy: -1719.368 where: short stacking energy: -702.057 Base-Backbone interact. energy: -3.221 local terms energy: -669.977465 where: bonds (distance) C4'-P energy: -109.150 bonds (distance) P-C4' energy: -115.745 flat angles C4'-P-C4' energy: -138.136 flat angles P-C4'-P energy: -97.668 tors. eta vs tors. theta energy: -209.278 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2345.233932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.233932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.719581 (E_RNA) where: Base-Base interactions energy: -1701.634 where: short stacking energy: -666.614 Base-Backbone interact. energy: 1.838 local terms energy: -648.923260 where: bonds (distance) C4'-P energy: -112.042 bonds (distance) P-C4' energy: -113.590 flat angles C4'-P-C4' energy: -135.417 flat angles P-C4'-P energy: -95.187 tors. eta vs tors. theta energy: -192.687 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2252.735624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.735624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.337884 (E_RNA) where: Base-Base interactions energy: -1615.207 where: short stacking energy: -669.226 Base-Backbone interact. energy: -1.168 local terms energy: -640.963829 where: bonds (distance) C4'-P energy: -103.286 bonds (distance) P-C4' energy: -116.505 flat angles C4'-P-C4' energy: -138.071 flat angles P-C4'-P energy: -73.961 tors. eta vs tors. theta energy: -209.141 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -2182.062238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.062238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.272247 (E_RNA) where: Base-Base interactions energy: -1563.076 where: short stacking energy: -680.218 Base-Backbone interact. energy: -0.859 local terms energy: -624.336790 where: bonds (distance) C4'-P energy: -104.711 bonds (distance) P-C4' energy: -124.186 flat angles C4'-P-C4' energy: -127.150 flat angles P-C4'-P energy: -75.784 tors. eta vs tors. theta energy: -192.506 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -2075.458493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.458493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.196487 (E_RNA) where: Base-Base interactions energy: -1469.814 where: short stacking energy: -595.287 Base-Backbone interact. energy: -3.747 local terms energy: -610.635944 where: bonds (distance) C4'-P energy: -112.687 bonds (distance) P-C4' energy: -100.878 flat angles C4'-P-C4' energy: -138.495 flat angles P-C4'-P energy: -81.413 tors. eta vs tors. theta energy: -177.163 Dist. restrs. and SS energy: 8.738 (S_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: -2019.570852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.570852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.249970 (E_RNA) where: Base-Base interactions energy: -1456.202 where: short stacking energy: -597.851 Base-Backbone interact. energy: 2.288 local terms energy: -573.335561 where: bonds (distance) C4'-P energy: -102.520 bonds (distance) P-C4' energy: -100.668 flat angles C4'-P-C4' energy: -122.413 flat angles P-C4'-P energy: -80.888 tors. eta vs tors. theta energy: -166.846 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2532.689337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.689337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.634728 (E_RNA) where: Base-Base interactions energy: -1792.365 where: short stacking energy: -731.422 Base-Backbone interact. energy: 0.941 local terms energy: -745.210633 where: bonds (distance) C4'-P energy: -135.392 bonds (distance) P-C4' energy: -128.001 flat angles C4'-P-C4' energy: -157.616 flat angles P-C4'-P energy: -109.815 tors. eta vs tors. theta energy: -214.387 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: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2513.788728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.788728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.997757 (E_RNA) where: Base-Base interactions energy: -1794.444 where: short stacking energy: -733.124 Base-Backbone interact. energy: -3.583 local terms energy: -718.970959 where: bonds (distance) C4'-P energy: -128.779 bonds (distance) P-C4' energy: -120.741 flat angles C4'-P-C4' energy: -158.490 flat angles P-C4'-P energy: -106.261 tors. eta vs tors. theta energy: -204.700 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2464.774407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.774407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.414509 (E_RNA) where: Base-Base interactions energy: -1762.617 where: short stacking energy: -724.288 Base-Backbone interact. energy: -1.552 local terms energy: -703.245333 where: bonds (distance) C4'-P energy: -113.550 bonds (distance) P-C4' energy: -123.761 flat angles C4'-P-C4' energy: -146.981 flat angles P-C4'-P energy: -100.650 tors. eta vs tors. theta energy: -218.304 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: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2401.885784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.885784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.386399 (E_RNA) where: Base-Base interactions energy: -1724.610 where: short stacking energy: -731.035 Base-Backbone interact. energy: -1.763 local terms energy: -680.013130 where: bonds (distance) C4'-P energy: -111.965 bonds (distance) P-C4' energy: -121.338 flat angles C4'-P-C4' energy: -141.480 flat angles P-C4'-P energy: -98.617 tors. eta vs tors. theta energy: -206.613 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: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2385.248871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.248871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.729121 (E_RNA) where: Base-Base interactions energy: -1710.666 where: short stacking energy: -691.673 Base-Backbone interact. energy: -1.443 local terms energy: -676.620154 where: bonds (distance) C4'-P energy: -124.226 bonds (distance) P-C4' energy: -121.952 flat angles C4'-P-C4' energy: -138.098 flat angles P-C4'-P energy: -86.447 tors. eta vs tors. theta energy: -205.897 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2345.928197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.928197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.276260 (E_RNA) where: Base-Base interactions energy: -1713.144 where: short stacking energy: -698.872 Base-Backbone interact. energy: -2.765 local terms energy: -635.366911 where: bonds (distance) C4'-P energy: -101.369 bonds (distance) P-C4' energy: -100.219 flat angles C4'-P-C4' energy: -144.742 flat angles P-C4'-P energy: -79.899 tors. eta vs tors. theta energy: -209.139 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2224.773299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.773299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.489744 (E_RNA) where: Base-Base interactions energy: -1594.484 where: short stacking energy: -672.578 Base-Backbone interact. energy: -0.592 local terms energy: -634.413621 where: bonds (distance) C4'-P energy: -111.252 bonds (distance) P-C4' energy: -120.194 flat angles C4'-P-C4' energy: -124.526 flat angles P-C4'-P energy: -75.939 tors. eta vs tors. theta energy: -202.503 Dist. restrs. and SS energy: 4.716 (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: 450 Temperature: 1.250000 Total energy: -2188.521191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.521191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.527739 (E_RNA) where: Base-Base interactions energy: -1600.735 where: short stacking energy: -636.837 Base-Backbone interact. energy: 3.137 local terms energy: -597.930637 where: bonds (distance) C4'-P energy: -90.156 bonds (distance) P-C4' energy: -123.206 flat angles C4'-P-C4' energy: -123.439 flat angles P-C4'-P energy: -71.063 tors. eta vs tors. theta energy: -190.068 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -2111.715177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.715177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.474535 (E_RNA) where: Base-Base interactions energy: -1528.651 where: short stacking energy: -600.086 Base-Backbone interact. energy: -2.950 local terms energy: -588.873817 where: bonds (distance) C4'-P energy: -115.663 bonds (distance) P-C4' energy: -103.877 flat angles C4'-P-C4' energy: -130.062 flat angles P-C4'-P energy: -65.811 tors. eta vs tors. theta energy: -173.461 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -2048.724204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.724204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.377574 (E_RNA) where: Base-Base interactions energy: -1503.011 where: short stacking energy: -603.563 Base-Backbone interact. energy: -1.504 local terms energy: -547.862406 where: bonds (distance) C4'-P energy: -95.688 bonds (distance) P-C4' energy: -92.706 flat angles C4'-P-C4' energy: -96.530 flat angles P-C4'-P energy: -79.944 tors. eta vs tors. theta energy: -182.994 Dist. restrs. and SS energy: 3.653 (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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2519.341260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.341260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.143733 (E_RNA) where: Base-Base interactions energy: -1807.629 where: short stacking energy: -737.496 Base-Backbone interact. energy: -0.403 local terms energy: -715.111423 where: bonds (distance) C4'-P energy: -133.747 bonds (distance) P-C4' energy: -117.751 flat angles C4'-P-C4' energy: -153.842 flat angles P-C4'-P energy: -100.721 tors. eta vs tors. theta energy: -209.051 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: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2520.641993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.641993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.626652 (E_RNA) where: Base-Base interactions energy: -1813.502 where: short stacking energy: -729.194 Base-Backbone interact. energy: -0.708 local terms energy: -710.416796 where: bonds (distance) C4'-P energy: -123.829 bonds (distance) P-C4' energy: -129.709 flat angles C4'-P-C4' energy: -146.383 flat angles P-C4'-P energy: -99.349 tors. eta vs tors. theta energy: -211.147 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: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2468.199158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.199158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.033197 (E_RNA) where: Base-Base interactions energy: -1773.857 where: short stacking energy: -708.229 Base-Backbone interact. energy: -3.557 local terms energy: -693.619710 where: bonds (distance) C4'-P energy: -121.072 bonds (distance) P-C4' energy: -120.886 flat angles C4'-P-C4' energy: -150.649 flat angles P-C4'-P energy: -88.025 tors. eta vs tors. theta energy: -212.987 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2395.669416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.669416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.720969 (E_RNA) where: Base-Base interactions energy: -1717.426 where: short stacking energy: -711.474 Base-Backbone interact. energy: -1.054 local terms energy: -679.241708 where: bonds (distance) C4'-P energy: -114.676 bonds (distance) P-C4' energy: -120.824 flat angles C4'-P-C4' energy: -148.953 flat angles P-C4'-P energy: -92.419 tors. eta vs tors. theta energy: -202.370 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2325.727643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.727643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.970097 (E_RNA) where: Base-Base interactions energy: -1663.406 where: short stacking energy: -694.230 Base-Backbone interact. energy: -1.230 local terms energy: -664.334033 where: bonds (distance) C4'-P energy: -98.650 bonds (distance) P-C4' energy: -129.756 flat angles C4'-P-C4' energy: -136.727 flat angles P-C4'-P energy: -99.552 tors. eta vs tors. theta energy: -199.649 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2305.048280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.048280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.029141 (E_RNA) where: Base-Base interactions energy: -1669.785 where: short stacking energy: -665.197 Base-Backbone interact. energy: -1.364 local terms energy: -635.879809 where: bonds (distance) C4'-P energy: -102.617 bonds (distance) P-C4' energy: -119.101 flat angles C4'-P-C4' energy: -139.634 flat angles P-C4'-P energy: -81.133 tors. eta vs tors. theta energy: -193.396 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: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2279.770455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.770455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.190924 (E_RNA) where: Base-Base interactions energy: -1645.416 where: short stacking energy: -667.170 Base-Backbone interact. energy: 0.165 local terms energy: -637.940324 where: bonds (distance) C4'-P energy: -108.816 bonds (distance) P-C4' energy: -121.869 flat angles C4'-P-C4' energy: -121.885 flat angles P-C4'-P energy: -83.629 tors. eta vs tors. theta energy: -201.741 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: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -2179.139003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.139003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.063700 (E_RNA) where: Base-Base interactions energy: -1560.321 where: short stacking energy: -644.583 Base-Backbone interact. energy: -2.843 local terms energy: -621.900257 where: bonds (distance) C4'-P energy: -109.970 bonds (distance) P-C4' energy: -125.046 flat angles C4'-P-C4' energy: -133.076 flat angles P-C4'-P energy: -62.415 tors. eta vs tors. theta energy: -191.394 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -2108.830933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.830933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.124347 (E_RNA) where: Base-Base interactions energy: -1523.955 where: short stacking energy: -623.659 Base-Backbone interact. energy: 1.776 local terms energy: -593.945517 where: bonds (distance) C4'-P energy: -103.755 bonds (distance) P-C4' energy: -102.334 flat angles C4'-P-C4' energy: -140.146 flat angles P-C4'-P energy: -86.829 tors. eta vs tors. theta energy: -160.882 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -2024.738407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.738407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.917283 (E_RNA) where: Base-Base interactions energy: -1468.811 where: short stacking energy: -609.186 Base-Backbone interact. energy: 4.955 local terms energy: -569.061742 where: bonds (distance) C4'-P energy: -116.345 bonds (distance) P-C4' energy: -89.744 flat angles C4'-P-C4' energy: -118.234 flat angles P-C4'-P energy: -69.565 tors. eta vs tors. theta energy: -175.174 Dist. restrs. and SS energy: 8.179 (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: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2543.007528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.007528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.087948 (E_RNA) where: Base-Base interactions energy: -1804.396 where: short stacking energy: -763.180 Base-Backbone interact. energy: 0.573 local terms energy: -742.264741 where: bonds (distance) C4'-P energy: -140.873 bonds (distance) P-C4' energy: -130.106 flat angles C4'-P-C4' energy: -157.595 flat angles P-C4'-P energy: -97.074 tors. eta vs tors. theta energy: -216.616 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2539.504180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.504180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.564397 (E_RNA) where: Base-Base interactions energy: -1823.224 where: short stacking energy: -726.101 Base-Backbone interact. energy: -1.981 local terms energy: -716.359047 where: bonds (distance) C4'-P energy: -134.043 bonds (distance) P-C4' energy: -127.074 flat angles C4'-P-C4' energy: -151.068 flat angles P-C4'-P energy: -98.743 tors. eta vs tors. theta energy: -205.431 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2483.255550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.255550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.551095 (E_RNA) where: Base-Base interactions energy: -1771.336 where: short stacking energy: -731.651 Base-Backbone interact. energy: -5.657 local terms energy: -711.558424 where: bonds (distance) C4'-P energy: -115.662 bonds (distance) P-C4' energy: -124.095 flat angles C4'-P-C4' energy: -156.657 flat angles P-C4'-P energy: -102.131 tors. eta vs tors. theta energy: -213.014 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: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2439.432188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.432188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.991718 (E_RNA) where: Base-Base interactions energy: -1732.864 where: short stacking energy: -713.993 Base-Backbone interact. energy: -2.829 local terms energy: -705.298153 where: bonds (distance) C4'-P energy: -119.654 bonds (distance) P-C4' energy: -119.430 flat angles C4'-P-C4' energy: -155.425 flat angles P-C4'-P energy: -94.996 tors. eta vs tors. theta energy: -215.794 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: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2361.085189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.085189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.895733 (E_RNA) where: Base-Base interactions energy: -1681.366 where: short stacking energy: -682.817 Base-Backbone interact. energy: 2.983 local terms energy: -685.512501 where: bonds (distance) C4'-P energy: -126.836 bonds (distance) P-C4' energy: -116.576 flat angles C4'-P-C4' energy: -148.520 flat angles P-C4'-P energy: -89.418 tors. eta vs tors. theta energy: -204.163 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -2318.374817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.374817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.377350 (E_RNA) where: Base-Base interactions energy: -1688.229 where: short stacking energy: -697.854 Base-Backbone interact. energy: -0.960 local terms energy: -634.188317 where: bonds (distance) C4'-P energy: -101.864 bonds (distance) P-C4' energy: -105.755 flat angles C4'-P-C4' energy: -138.744 flat angles P-C4'-P energy: -87.551 tors. eta vs tors. theta energy: -200.274 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -2242.179445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.179445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.325121 (E_RNA) where: Base-Base interactions energy: -1592.738 where: short stacking energy: -663.879 Base-Backbone interact. energy: -1.498 local terms energy: -650.089252 where: bonds (distance) C4'-P energy: -103.004 bonds (distance) P-C4' energy: -109.461 flat angles C4'-P-C4' energy: -148.510 flat angles P-C4'-P energy: -85.143 tors. eta vs tors. theta energy: -203.972 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -2162.041056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.041056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.814563 (E_RNA) where: Base-Base interactions energy: -1554.723 where: short stacking energy: -616.809 Base-Backbone interact. energy: 0.488 local terms energy: -619.579367 where: bonds (distance) C4'-P energy: -114.844 bonds (distance) P-C4' energy: -116.889 flat angles C4'-P-C4' energy: -133.982 flat angles P-C4'-P energy: -75.003 tors. eta vs tors. theta energy: -178.861 Dist. restrs. and SS energy: 11.774 (S_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: 452 Temperature: 1.300000 Total energy: -2067.321234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.321234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.044653 (E_RNA) where: Base-Base interactions energy: -1536.497 where: short stacking energy: -609.657 Base-Backbone interact. energy: -2.566 local terms energy: -534.981341 where: bonds (distance) C4'-P energy: -108.880 bonds (distance) P-C4' energy: -80.210 flat angles C4'-P-C4' energy: -108.679 flat angles P-C4'-P energy: -64.176 tors. eta vs tors. theta energy: -173.036 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -2035.106170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.106170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.490563 (E_RNA) where: Base-Base interactions energy: -1487.817 where: short stacking energy: -585.088 Base-Backbone interact. energy: 0.542 local terms energy: -556.216060 where: bonds (distance) C4'-P energy: -100.300 bonds (distance) P-C4' energy: -109.089 flat angles C4'-P-C4' energy: -108.332 flat angles P-C4'-P energy: -72.201 tors. eta vs tors. theta energy: -166.294 Dist. restrs. and SS energy: 8.384 (S_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: 453 Temperature: 0.900000 Total energy: -2551.300476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.300476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.070489 (E_RNA) where: Base-Base interactions energy: -1836.421 where: short stacking energy: -738.774 Base-Backbone interact. energy: -0.812 local terms energy: -716.837556 where: bonds (distance) C4'-P energy: -130.315 bonds (distance) P-C4' energy: -123.928 flat angles C4'-P-C4' energy: -152.427 flat angles P-C4'-P energy: -89.791 tors. eta vs tors. theta energy: -220.376 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: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2510.102736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.102736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.654806 (E_RNA) where: Base-Base interactions energy: -1794.809 where: short stacking energy: -735.792 Base-Backbone interact. energy: -1.792 local terms energy: -716.053244 where: bonds (distance) C4'-P energy: -129.530 bonds (distance) P-C4' energy: -116.798 flat angles C4'-P-C4' energy: -154.637 flat angles P-C4'-P energy: -105.488 tors. eta vs tors. theta energy: -209.600 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: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2470.721263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.721263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.848843 (E_RNA) where: Base-Base interactions energy: -1772.486 where: short stacking energy: -724.041 Base-Backbone interact. energy: -4.715 local terms energy: -697.647425 where: bonds (distance) C4'-P energy: -121.961 bonds (distance) P-C4' energy: -118.704 flat angles C4'-P-C4' energy: -138.836 flat angles P-C4'-P energy: -111.310 tors. eta vs tors. theta energy: -206.837 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2413.499427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.499427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.503485 (E_RNA) where: Base-Base interactions energy: -1734.365 where: short stacking energy: -724.218 Base-Backbone interact. energy: 0.077 local terms energy: -681.214958 where: bonds (distance) C4'-P energy: -119.584 bonds (distance) P-C4' energy: -110.480 flat angles C4'-P-C4' energy: -141.293 flat angles P-C4'-P energy: -93.491 tors. eta vs tors. theta energy: -216.368 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2364.092580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.092580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.680917 (E_RNA) where: Base-Base interactions energy: -1702.308 where: short stacking energy: -693.081 Base-Backbone interact. energy: 0.420 local terms energy: -666.792686 where: bonds (distance) C4'-P energy: -112.831 bonds (distance) P-C4' energy: -114.077 flat angles C4'-P-C4' energy: -138.419 flat angles P-C4'-P energy: -94.247 tors. eta vs tors. theta energy: -207.219 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: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2300.677124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.677124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.661051 (E_RNA) where: Base-Base interactions energy: -1669.641 where: short stacking energy: -687.218 Base-Backbone interact. energy: -3.190 local terms energy: -632.829956 where: bonds (distance) C4'-P energy: -111.744 bonds (distance) P-C4' energy: -104.793 flat angles C4'-P-C4' energy: -144.705 flat angles P-C4'-P energy: -78.201 tors. eta vs tors. theta energy: -193.386 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: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2267.754160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.754160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.116440 (E_RNA) where: Base-Base interactions energy: -1647.321 where: short stacking energy: -696.334 Base-Backbone interact. energy: -2.575 local terms energy: -622.220755 where: bonds (distance) C4'-P energy: -104.448 bonds (distance) P-C4' energy: -104.126 flat angles C4'-P-C4' energy: -125.527 flat angles P-C4'-P energy: -86.171 tors. eta vs tors. theta energy: -201.949 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: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -2184.818044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.818044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.671373 (E_RNA) where: Base-Base interactions energy: -1603.219 where: short stacking energy: -644.197 Base-Backbone interact. energy: 8.170 local terms energy: -596.621933 where: bonds (distance) C4'-P energy: -100.866 bonds (distance) P-C4' energy: -100.935 flat angles C4'-P-C4' energy: -133.092 flat angles P-C4'-P energy: -78.948 tors. eta vs tors. theta energy: -182.781 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: 453 Temperature: 1.300000 Total energy: -2114.558476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.558476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.912849 (E_RNA) where: Base-Base interactions energy: -1552.513 where: short stacking energy: -618.264 Base-Backbone interact. energy: 3.025 local terms energy: -570.425537 where: bonds (distance) C4'-P energy: -90.549 bonds (distance) P-C4' energy: -91.501 flat angles C4'-P-C4' energy: -125.391 flat angles P-C4'-P energy: -80.915 tors. eta vs tors. theta energy: -182.069 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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -2034.941572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.941572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.203493 (E_RNA) where: Base-Base interactions energy: -1497.179 where: short stacking energy: -613.378 Base-Backbone interact. energy: -0.817 local terms energy: -543.207918 where: bonds (distance) C4'-P energy: -80.733 bonds (distance) P-C4' energy: -100.425 flat angles C4'-P-C4' energy: -130.301 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -173.821 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2584.044329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.044329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.513013 (E_RNA) where: Base-Base interactions energy: -1852.974 where: short stacking energy: -748.124 Base-Backbone interact. energy: -0.258 local terms energy: -733.280415 where: bonds (distance) C4'-P energy: -135.515 bonds (distance) P-C4' energy: -136.224 flat angles C4'-P-C4' energy: -147.421 flat angles P-C4'-P energy: -101.007 tors. eta vs tors. theta energy: -213.114 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: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2501.863284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.863284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.705860 (E_RNA) where: Base-Base interactions energy: -1770.493 where: short stacking energy: -734.218 Base-Backbone interact. energy: -2.038 local terms energy: -732.174684 where: bonds (distance) C4'-P energy: -141.637 bonds (distance) P-C4' energy: -125.211 flat angles C4'-P-C4' energy: -150.880 flat angles P-C4'-P energy: -101.626 tors. eta vs tors. theta energy: -212.821 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: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2468.026932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.026932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.278754 (E_RNA) where: Base-Base interactions energy: -1769.525 where: short stacking energy: -723.231 Base-Backbone interact. energy: -2.228 local terms energy: -698.526319 where: bonds (distance) C4'-P energy: -123.735 bonds (distance) P-C4' energy: -130.889 flat angles C4'-P-C4' energy: -144.568 flat angles P-C4'-P energy: -93.323 tors. eta vs tors. theta energy: -206.012 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2420.554950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.554950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.309886 (E_RNA) where: Base-Base interactions energy: -1744.315 where: short stacking energy: -730.836 Base-Backbone interact. energy: -1.937 local terms energy: -676.057063 where: bonds (distance) C4'-P energy: -113.388 bonds (distance) P-C4' energy: -115.162 flat angles C4'-P-C4' energy: -138.677 flat angles P-C4'-P energy: -98.972 tors. eta vs tors. theta energy: -209.858 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2346.348445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.348445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.740161 (E_RNA) where: Base-Base interactions energy: -1670.893 where: short stacking energy: -690.255 Base-Backbone interact. energy: -0.379 local terms energy: -679.467972 where: bonds (distance) C4'-P energy: -112.473 bonds (distance) P-C4' energy: -120.202 flat angles C4'-P-C4' energy: -140.907 flat angles P-C4'-P energy: -98.397 tors. eta vs tors. theta energy: -207.489 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: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2280.571356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.571356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.657062 (E_RNA) where: Base-Base interactions energy: -1645.096 where: short stacking energy: -665.113 Base-Backbone interact. energy: -2.044 local terms energy: -638.517290 where: bonds (distance) C4'-P energy: -107.199 bonds (distance) P-C4' energy: -122.679 flat angles C4'-P-C4' energy: -140.213 flat angles P-C4'-P energy: -75.566 tors. eta vs tors. theta energy: -192.860 Dist. restrs. and SS energy: 5.086 (S_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: 454 Temperature: 1.200000 Total energy: -2247.985682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.985682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.423125 (E_RNA) where: Base-Base interactions energy: -1634.921 where: short stacking energy: -662.781 Base-Backbone interact. energy: 1.210 local terms energy: -619.712903 where: bonds (distance) C4'-P energy: -79.911 bonds (distance) P-C4' energy: -114.331 flat angles C4'-P-C4' energy: -134.104 flat angles P-C4'-P energy: -91.623 tors. eta vs tors. theta energy: -199.744 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -2159.675025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.675025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.313217 (E_RNA) where: Base-Base interactions energy: -1556.283 where: short stacking energy: -654.208 Base-Backbone interact. energy: 0.760 local terms energy: -610.790382 where: bonds (distance) C4'-P energy: -105.013 bonds (distance) P-C4' energy: -116.325 flat angles C4'-P-C4' energy: -128.714 flat angles P-C4'-P energy: -65.497 tors. eta vs tors. theta energy: -195.243 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -2140.359468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.359468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.637279 (E_RNA) where: Base-Base interactions energy: -1553.442 where: short stacking energy: -622.699 Base-Backbone interact. energy: -1.414 local terms energy: -590.780691 where: bonds (distance) C4'-P energy: -92.205 bonds (distance) P-C4' energy: -99.826 flat angles C4'-P-C4' energy: -137.489 flat angles P-C4'-P energy: -73.850 tors. eta vs tors. theta energy: -187.411 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -2030.133505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.133505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.529214 (E_RNA) where: Base-Base interactions energy: -1444.968 where: short stacking energy: -592.537 Base-Backbone interact. energy: 2.361 local terms energy: -593.922337 where: bonds (distance) C4'-P energy: -86.617 bonds (distance) P-C4' energy: -117.055 flat angles C4'-P-C4' energy: -128.675 flat angles P-C4'-P energy: -78.727 tors. eta vs tors. theta energy: -182.848 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2578.304441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.304441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.219961 (E_RNA) where: Base-Base interactions energy: -1827.916 where: short stacking energy: -759.732 Base-Backbone interact. energy: -5.701 local terms energy: -748.603478 where: bonds (distance) C4'-P energy: -129.013 bonds (distance) P-C4' energy: -136.664 flat angles C4'-P-C4' energy: -161.524 flat angles P-C4'-P energy: -100.051 tors. eta vs tors. theta energy: -221.351 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2494.978971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.978971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.034712 (E_RNA) where: Base-Base interactions energy: -1796.297 where: short stacking energy: -734.943 Base-Backbone interact. energy: -3.895 local terms energy: -697.842296 where: bonds (distance) C4'-P energy: -117.498 bonds (distance) P-C4' energy: -129.770 flat angles C4'-P-C4' energy: -145.189 flat angles P-C4'-P energy: -95.997 tors. eta vs tors. theta energy: -209.388 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: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2469.161762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.161762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.212003 (E_RNA) where: Base-Base interactions energy: -1758.563 where: short stacking energy: -719.657 Base-Backbone interact. energy: -1.190 local terms energy: -713.459477 where: bonds (distance) C4'-P energy: -117.517 bonds (distance) P-C4' energy: -131.899 flat angles C4'-P-C4' energy: -144.040 flat angles P-C4'-P energy: -110.090 tors. eta vs tors. theta energy: -209.914 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: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2435.411671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.411671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.666222 (E_RNA) where: Base-Base interactions energy: -1735.766 where: short stacking energy: -729.919 Base-Backbone interact. energy: -0.493 local terms energy: -701.407216 where: bonds (distance) C4'-P energy: -115.565 bonds (distance) P-C4' energy: -121.037 flat angles C4'-P-C4' energy: -146.553 flat angles P-C4'-P energy: -104.767 tors. eta vs tors. theta energy: -213.486 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2379.836487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.836487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.793074 (E_RNA) where: Base-Base interactions energy: -1688.684 where: short stacking energy: -690.505 Base-Backbone interact. energy: -2.509 local terms energy: -692.599742 where: bonds (distance) C4'-P energy: -121.884 bonds (distance) P-C4' energy: -131.665 flat angles C4'-P-C4' energy: -141.242 flat angles P-C4'-P energy: -94.852 tors. eta vs tors. theta energy: -202.957 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: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2286.226565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.226565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.000015 (E_RNA) where: Base-Base interactions energy: -1627.636 where: short stacking energy: -676.193 Base-Backbone interact. energy: -1.279 local terms energy: -662.085290 where: bonds (distance) C4'-P energy: -125.861 bonds (distance) P-C4' energy: -117.405 flat angles C4'-P-C4' energy: -145.997 flat angles P-C4'-P energy: -79.936 tors. eta vs tors. theta energy: -192.887 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: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2254.320269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.320269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.779836 (E_RNA) where: Base-Base interactions energy: -1618.692 where: short stacking energy: -664.147 Base-Backbone interact. energy: 1.588 local terms energy: -642.675488 where: bonds (distance) C4'-P energy: -120.420 bonds (distance) P-C4' energy: -112.229 flat angles C4'-P-C4' energy: -127.550 flat angles P-C4'-P energy: -91.387 tors. eta vs tors. theta energy: -191.089 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -2191.543496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.543496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.750764 (E_RNA) where: Base-Base interactions energy: -1580.424 where: short stacking energy: -658.896 Base-Backbone interact. energy: -0.675 local terms energy: -615.652044 where: bonds (distance) C4'-P energy: -89.959 bonds (distance) P-C4' energy: -116.838 flat angles C4'-P-C4' energy: -121.983 flat angles P-C4'-P energy: -75.356 tors. eta vs tors. theta energy: -211.516 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -2088.563198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.563198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.722033 (E_RNA) where: Base-Base interactions energy: -1490.441 where: short stacking energy: -614.598 Base-Backbone interact. energy: -3.387 local terms energy: -600.894484 where: bonds (distance) C4'-P energy: -105.229 bonds (distance) P-C4' energy: -112.909 flat angles C4'-P-C4' energy: -126.789 flat angles P-C4'-P energy: -74.690 tors. eta vs tors. theta energy: -181.278 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -2053.825015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.825015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.251210 (E_RNA) where: Base-Base interactions energy: -1507.793 where: short stacking energy: -592.338 Base-Backbone interact. energy: -2.324 local terms energy: -550.134173 where: bonds (distance) C4'-P energy: -88.584 bonds (distance) P-C4' energy: -81.387 flat angles C4'-P-C4' energy: -128.142 flat angles P-C4'-P energy: -70.599 tors. eta vs tors. theta energy: -181.422 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2542.258819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.258819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.422168 (E_RNA) where: Base-Base interactions energy: -1808.219 where: short stacking energy: -741.761 Base-Backbone interact. energy: -1.017 local terms energy: -735.185869 where: bonds (distance) C4'-P energy: -122.245 bonds (distance) P-C4' energy: -136.401 flat angles C4'-P-C4' energy: -155.651 flat angles P-C4'-P energy: -105.517 tors. eta vs tors. theta energy: -215.372 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2527.645232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.645232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.362749 (E_RNA) where: Base-Base interactions energy: -1813.642 where: short stacking energy: -747.973 Base-Backbone interact. energy: 0.383 local terms energy: -716.103212 where: bonds (distance) C4'-P energy: -125.914 bonds (distance) P-C4' energy: -125.540 flat angles C4'-P-C4' energy: -151.222 flat angles P-C4'-P energy: -98.727 tors. eta vs tors. theta energy: -214.700 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: 456 Temperature: 1.000000 Total energy: -2477.923673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.923673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.695979 (E_RNA) where: Base-Base interactions energy: -1784.973 where: short stacking energy: -732.571 Base-Backbone interact. energy: 0.500 local terms energy: -696.223570 where: bonds (distance) C4'-P energy: -122.898 bonds (distance) P-C4' energy: -121.169 flat angles C4'-P-C4' energy: -142.638 flat angles P-C4'-P energy: -88.902 tors. eta vs tors. theta energy: -220.616 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: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2413.458207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.458207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.121793 (E_RNA) where: Base-Base interactions energy: -1738.183 where: short stacking energy: -708.228 Base-Backbone interact. energy: 1.098 local terms energy: -678.036882 where: bonds (distance) C4'-P energy: -110.296 bonds (distance) P-C4' energy: -106.537 flat angles C4'-P-C4' energy: -155.585 flat angles P-C4'-P energy: -104.108 tors. eta vs tors. theta energy: -201.511 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2356.057498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.057498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.075113 (E_RNA) where: Base-Base interactions energy: -1700.051 where: short stacking energy: -694.476 Base-Backbone interact. energy: -1.264 local terms energy: -658.760118 where: bonds (distance) C4'-P energy: -97.443 bonds (distance) P-C4' energy: -119.864 flat angles C4'-P-C4' energy: -142.609 flat angles P-C4'-P energy: -100.002 tors. eta vs tors. theta energy: -198.841 Dist. restrs. and SS energy: 4.018 (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: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2274.671078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.671078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.169701 (E_RNA) where: Base-Base interactions energy: -1636.425 where: short stacking energy: -658.725 Base-Backbone interact. energy: 1.203 local terms energy: -643.947184 where: bonds (distance) C4'-P energy: -115.619 bonds (distance) P-C4' energy: -109.185 flat angles C4'-P-C4' energy: -146.142 flat angles P-C4'-P energy: -86.934 tors. eta vs tors. theta energy: -186.068 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2232.448878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.448878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.362407 (E_RNA) where: Base-Base interactions energy: -1606.009 where: short stacking energy: -657.318 Base-Backbone interact. energy: -1.934 local terms energy: -630.418636 where: bonds (distance) C4'-P energy: -115.635 bonds (distance) P-C4' energy: -109.506 flat angles C4'-P-C4' energy: -119.011 flat angles P-C4'-P energy: -96.911 tors. eta vs tors. theta energy: -189.356 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -2204.802913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.802913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.604546 (E_RNA) where: Base-Base interactions energy: -1584.184 where: short stacking energy: -653.687 Base-Backbone interact. energy: -1.244 local terms energy: -622.176169 where: bonds (distance) C4'-P energy: -102.886 bonds (distance) P-C4' energy: -125.169 flat angles C4'-P-C4' energy: -126.714 flat angles P-C4'-P energy: -81.662 tors. eta vs tors. theta energy: -185.745 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -2093.983114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.983114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.590362 (E_RNA) where: Base-Base interactions energy: -1537.437 where: short stacking energy: -619.200 Base-Backbone interact. energy: -0.213 local terms energy: -560.939927 where: bonds (distance) C4'-P energy: -98.793 bonds (distance) P-C4' energy: -102.224 flat angles C4'-P-C4' energy: -112.620 flat angles P-C4'-P energy: -68.876 tors. eta vs tors. theta energy: -178.427 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -2068.423075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.423075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.431645 (E_RNA) where: Base-Base interactions energy: -1494.358 where: short stacking energy: -610.910 Base-Backbone interact. energy: 1.928 local terms energy: -582.002151 where: bonds (distance) C4'-P energy: -101.553 bonds (distance) P-C4' energy: -88.894 flat angles C4'-P-C4' energy: -124.450 flat angles P-C4'-P energy: -82.945 tors. eta vs tors. theta energy: -184.159 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2565.316123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.316123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.750517 (E_RNA) where: Base-Base interactions energy: -1839.896 where: short stacking energy: -731.206 Base-Backbone interact. energy: -0.836 local terms energy: -727.017983 where: bonds (distance) C4'-P energy: -133.840 bonds (distance) P-C4' energy: -128.704 flat angles C4'-P-C4' energy: -146.047 flat angles P-C4'-P energy: -102.761 tors. eta vs tors. theta energy: -215.665 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: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2529.117665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.117665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.117298 (E_RNA) where: Base-Base interactions energy: -1815.260 where: short stacking energy: -746.374 Base-Backbone interact. energy: -1.842 local terms energy: -715.015234 where: bonds (distance) C4'-P energy: -124.480 bonds (distance) P-C4' energy: -126.642 flat angles C4'-P-C4' energy: -161.437 flat angles P-C4'-P energy: -90.681 tors. eta vs tors. theta energy: -211.775 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: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2459.318261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.318261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.484085 (E_RNA) where: Base-Base interactions energy: -1758.728 where: short stacking energy: -734.386 Base-Backbone interact. energy: -1.537 local terms energy: -701.218449 where: bonds (distance) C4'-P energy: -131.340 bonds (distance) P-C4' energy: -126.247 flat angles C4'-P-C4' energy: -156.892 flat angles P-C4'-P energy: -83.594 tors. eta vs tors. theta energy: -203.144 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2408.126198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.126198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.283547 (E_RNA) where: Base-Base interactions energy: -1751.906 where: short stacking energy: -714.050 Base-Backbone interact. energy: -1.852 local terms energy: -656.525350 where: bonds (distance) C4'-P energy: -109.659 bonds (distance) P-C4' energy: -102.502 flat angles C4'-P-C4' energy: -142.697 flat angles P-C4'-P energy: -97.240 tors. eta vs tors. theta energy: -204.427 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: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2330.563424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.563424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.446971 (E_RNA) where: Base-Base interactions energy: -1674.322 where: short stacking energy: -684.402 Base-Backbone interact. energy: -0.024 local terms energy: -658.100949 where: bonds (distance) C4'-P energy: -113.998 bonds (distance) P-C4' energy: -99.797 flat angles C4'-P-C4' energy: -148.187 flat angles P-C4'-P energy: -95.450 tors. eta vs tors. theta energy: -200.668 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2269.517124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.517124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.503636 (E_RNA) where: Base-Base interactions energy: -1643.981 where: short stacking energy: -686.501 Base-Backbone interact. energy: -2.400 local terms energy: -626.122837 where: bonds (distance) C4'-P energy: -99.603 bonds (distance) P-C4' energy: -103.854 flat angles C4'-P-C4' energy: -131.367 flat angles P-C4'-P energy: -96.142 tors. eta vs tors. theta energy: -195.157 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -2264.772280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.772280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.292219 (E_RNA) where: Base-Base interactions energy: -1640.449 where: short stacking energy: -684.204 Base-Backbone interact. energy: -1.327 local terms energy: -629.516062 where: bonds (distance) C4'-P energy: -115.923 bonds (distance) P-C4' energy: -96.561 flat angles C4'-P-C4' energy: -137.768 flat angles P-C4'-P energy: -84.669 tors. eta vs tors. theta energy: -194.595 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -2197.091573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.091573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.045582 (E_RNA) where: Base-Base interactions energy: -1582.624 where: short stacking energy: -646.792 Base-Backbone interact. energy: -2.578 local terms energy: -615.843500 where: bonds (distance) C4'-P energy: -109.537 bonds (distance) P-C4' energy: -119.970 flat angles C4'-P-C4' energy: -133.106 flat angles P-C4'-P energy: -88.325 tors. eta vs tors. theta energy: -164.905 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -2066.602052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.602052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.125022 (E_RNA) where: Base-Base interactions energy: -1529.513 where: short stacking energy: -613.235 Base-Backbone interact. energy: 0.733 local terms energy: -541.345655 where: bonds (distance) C4'-P energy: -84.458 bonds (distance) P-C4' energy: -102.034 flat angles C4'-P-C4' energy: -123.184 flat angles P-C4'-P energy: -63.806 tors. eta vs tors. theta energy: -167.864 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: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -2053.855320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.855320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.435063 (E_RNA) where: Base-Base interactions energy: -1474.662 where: short stacking energy: -581.985 Base-Backbone interact. energy: 3.372 local terms energy: -593.144930 where: bonds (distance) C4'-P energy: -117.850 bonds (distance) P-C4' energy: -88.070 flat angles C4'-P-C4' energy: -122.909 flat angles P-C4'-P energy: -78.042 tors. eta vs tors. theta energy: -186.273 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: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2553.109852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.109852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.270257 (E_RNA) where: Base-Base interactions energy: -1831.211 where: short stacking energy: -752.787 Base-Backbone interact. energy: -1.538 local terms energy: -723.521037 where: bonds (distance) C4'-P energy: -133.976 bonds (distance) P-C4' energy: -125.449 flat angles C4'-P-C4' energy: -153.124 flat angles P-C4'-P energy: -93.501 tors. eta vs tors. theta energy: -217.470 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2546.324143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.324143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.317153 (E_RNA) where: Base-Base interactions energy: -1820.570 where: short stacking energy: -743.342 Base-Backbone interact. energy: 4.819 local terms energy: -733.565704 where: bonds (distance) C4'-P energy: -129.998 bonds (distance) P-C4' energy: -123.218 flat angles C4'-P-C4' energy: -147.402 flat angles P-C4'-P energy: -108.603 tors. eta vs tors. theta energy: -224.345 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2478.308781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.308781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.896038 (E_RNA) where: Base-Base interactions energy: -1791.527 where: short stacking energy: -738.250 Base-Backbone interact. energy: -2.966 local terms energy: -686.403690 where: bonds (distance) C4'-P energy: -115.217 bonds (distance) P-C4' energy: -108.686 flat angles C4'-P-C4' energy: -149.688 flat angles P-C4'-P energy: -102.770 tors. eta vs tors. theta energy: -210.043 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2399.520739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.520739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.573162 (E_RNA) where: Base-Base interactions energy: -1719.453 where: short stacking energy: -686.501 Base-Backbone interact. energy: -1.244 local terms energy: -681.876552 where: bonds (distance) C4'-P energy: -121.805 bonds (distance) P-C4' energy: -123.751 flat angles C4'-P-C4' energy: -145.119 flat angles P-C4'-P energy: -86.645 tors. eta vs tors. theta energy: -204.556 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2377.255914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.255914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.565674 (E_RNA) where: Base-Base interactions energy: -1703.412 where: short stacking energy: -705.196 Base-Backbone interact. energy: 0.099 local terms energy: -678.252853 where: bonds (distance) C4'-P energy: -110.113 bonds (distance) P-C4' energy: -109.845 flat angles C4'-P-C4' energy: -147.653 flat angles P-C4'-P energy: -99.932 tors. eta vs tors. theta energy: -210.709 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: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2264.515192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.515192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.261505 (E_RNA) where: Base-Base interactions energy: -1647.730 where: short stacking energy: -675.373 Base-Backbone interact. energy: -1.947 local terms energy: -617.585167 where: bonds (distance) C4'-P energy: -109.515 bonds (distance) P-C4' energy: -117.615 flat angles C4'-P-C4' energy: -119.780 flat angles P-C4'-P energy: -88.040 tors. eta vs tors. theta energy: -182.634 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2242.521400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.521400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.602565 (E_RNA) where: Base-Base interactions energy: -1620.192 where: short stacking energy: -686.032 Base-Backbone interact. energy: 1.223 local terms energy: -626.633954 where: bonds (distance) C4'-P energy: -115.363 bonds (distance) P-C4' energy: -98.223 flat angles C4'-P-C4' energy: -138.373 flat angles P-C4'-P energy: -84.613 tors. eta vs tors. theta energy: -190.062 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -2185.430729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.430729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.744886 (E_RNA) where: Base-Base interactions energy: -1588.839 where: short stacking energy: -642.167 Base-Backbone interact. energy: 2.918 local terms energy: -603.824168 where: bonds (distance) C4'-P energy: -108.186 bonds (distance) P-C4' energy: -106.981 flat angles C4'-P-C4' energy: -127.490 flat angles P-C4'-P energy: -77.254 tors. eta vs tors. theta energy: -183.912 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -2101.778805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.778805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.582560 (E_RNA) where: Base-Base interactions energy: -1537.938 where: short stacking energy: -610.596 Base-Backbone interact. energy: -2.511 local terms energy: -565.133308 where: bonds (distance) C4'-P energy: -87.810 bonds (distance) P-C4' energy: -98.206 flat angles C4'-P-C4' energy: -127.150 flat angles P-C4'-P energy: -72.580 tors. eta vs tors. theta energy: -179.387 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -2018.420293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.420293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.040718 (E_RNA) where: Base-Base interactions energy: -1465.997 where: short stacking energy: -571.861 Base-Backbone interact. energy: -1.154 local terms energy: -559.888810 where: bonds (distance) C4'-P energy: -104.115 bonds (distance) P-C4' energy: -89.830 flat angles C4'-P-C4' energy: -115.344 flat angles P-C4'-P energy: -81.928 tors. eta vs tors. theta energy: -168.671 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2570.090735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.090735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.357641 (E_RNA) where: Base-Base interactions energy: -1841.405 where: short stacking energy: -760.357 Base-Backbone interact. energy: -1.681 local terms energy: -730.271514 where: bonds (distance) C4'-P energy: -133.986 bonds (distance) P-C4' energy: -133.134 flat angles C4'-P-C4' energy: -153.851 flat angles P-C4'-P energy: -87.575 tors. eta vs tors. theta energy: -221.726 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2561.546708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.546708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.568004 (E_RNA) where: Base-Base interactions energy: -1825.467 where: short stacking energy: -736.086 Base-Backbone interact. energy: -2.222 local terms energy: -736.879083 where: bonds (distance) C4'-P energy: -126.261 bonds (distance) P-C4' energy: -126.652 flat angles C4'-P-C4' energy: -155.199 flat angles P-C4'-P energy: -107.392 tors. eta vs tors. theta energy: -221.376 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2487.275674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.275674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.220519 (E_RNA) where: Base-Base interactions energy: -1780.810 where: short stacking energy: -715.812 Base-Backbone interact. energy: -3.062 local terms energy: -705.348348 where: bonds (distance) C4'-P energy: -128.974 bonds (distance) P-C4' energy: -125.971 flat angles C4'-P-C4' energy: -141.343 flat angles P-C4'-P energy: -92.316 tors. eta vs tors. theta energy: -216.744 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2451.489647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.489647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.386146 (E_RNA) where: Base-Base interactions energy: -1745.239 where: short stacking energy: -726.956 Base-Backbone interact. energy: 3.461 local terms energy: -711.607398 where: bonds (distance) C4'-P energy: -124.741 bonds (distance) P-C4' energy: -126.784 flat angles C4'-P-C4' energy: -145.874 flat angles P-C4'-P energy: -97.275 tors. eta vs tors. theta energy: -216.934 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: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2341.538163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.538163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.524042 (E_RNA) where: Base-Base interactions energy: -1671.324 where: short stacking energy: -678.317 Base-Backbone interact. energy: -2.693 local terms energy: -670.507109 where: bonds (distance) C4'-P energy: -124.039 bonds (distance) P-C4' energy: -116.547 flat angles C4'-P-C4' energy: -137.241 flat angles P-C4'-P energy: -84.257 tors. eta vs tors. theta energy: -208.422 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: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2266.257061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.257061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.668876 (E_RNA) where: Base-Base interactions energy: -1627.662 where: short stacking energy: -688.323 Base-Backbone interact. energy: 0.039 local terms energy: -643.045775 where: bonds (distance) C4'-P energy: -115.086 bonds (distance) P-C4' energy: -109.937 flat angles C4'-P-C4' energy: -145.021 flat angles P-C4'-P energy: -83.335 tors. eta vs tors. theta energy: -189.666 Dist. restrs. and SS energy: 4.412 (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: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2245.331714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.331714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.939933 (E_RNA) where: Base-Base interactions energy: -1627.039 where: short stacking energy: -677.198 Base-Backbone interact. energy: 1.509 local terms energy: -621.409789 where: bonds (distance) C4'-P energy: -107.410 bonds (distance) P-C4' energy: -112.742 flat angles C4'-P-C4' energy: -127.008 flat angles P-C4'-P energy: -82.175 tors. eta vs tors. theta energy: -192.074 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -2207.385238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.385238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.183269 (E_RNA) where: Base-Base interactions energy: -1587.465 where: short stacking energy: -673.352 Base-Backbone interact. energy: -2.824 local terms energy: -623.893515 where: bonds (distance) C4'-P energy: -113.580 bonds (distance) P-C4' energy: -108.715 flat angles C4'-P-C4' energy: -142.015 flat angles P-C4'-P energy: -65.242 tors. eta vs tors. theta energy: -194.341 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: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -2061.143844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.143844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.968126 (E_RNA) where: Base-Base interactions energy: -1503.777 where: short stacking energy: -627.721 Base-Backbone interact. energy: 1.783 local terms energy: -564.973446 where: bonds (distance) C4'-P energy: -78.666 bonds (distance) P-C4' energy: -104.605 flat angles C4'-P-C4' energy: -119.754 flat angles P-C4'-P energy: -74.834 tors. eta vs tors. theta energy: -187.115 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: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1986.781842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.781842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.027583 (E_RNA) where: Base-Base interactions energy: -1444.729 where: short stacking energy: -588.906 Base-Backbone interact. energy: 1.510 local terms energy: -558.808319 where: bonds (distance) C4'-P energy: -87.014 bonds (distance) P-C4' energy: -85.865 flat angles C4'-P-C4' energy: -140.153 flat angles P-C4'-P energy: -77.332 tors. eta vs tors. theta energy: -168.444 Dist. restrs. and SS energy: 15.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2580.298614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.298614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.744839 (E_RNA) where: Base-Base interactions energy: -1838.147 where: short stacking energy: -769.298 Base-Backbone interact. energy: -1.774 local terms energy: -742.823764 where: bonds (distance) C4'-P energy: -128.450 bonds (distance) P-C4' energy: -132.807 flat angles C4'-P-C4' energy: -159.349 flat angles P-C4'-P energy: -100.519 tors. eta vs tors. theta energy: -221.700 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2520.477832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.477832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.643059 (E_RNA) where: Base-Base interactions energy: -1804.813 where: short stacking energy: -733.538 Base-Backbone interact. energy: -3.892 local terms energy: -716.938347 where: bonds (distance) C4'-P energy: -112.274 bonds (distance) P-C4' energy: -127.163 flat angles C4'-P-C4' energy: -149.696 flat angles P-C4'-P energy: -112.231 tors. eta vs tors. theta energy: -215.574 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2463.475465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.475465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.594925 (E_RNA) where: Base-Base interactions energy: -1761.415 where: short stacking energy: -706.910 Base-Backbone interact. energy: -3.552 local terms energy: -700.627414 where: bonds (distance) C4'-P energy: -120.201 bonds (distance) P-C4' energy: -122.440 flat angles C4'-P-C4' energy: -143.323 flat angles P-C4'-P energy: -96.785 tors. eta vs tors. theta energy: -217.878 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2416.376953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.376953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.960682 (E_RNA) where: Base-Base interactions energy: -1728.503 where: short stacking energy: -698.523 Base-Backbone interact. energy: -0.253 local terms energy: -692.204292 where: bonds (distance) C4'-P energy: -107.180 bonds (distance) P-C4' energy: -124.539 flat angles C4'-P-C4' energy: -151.269 flat angles P-C4'-P energy: -106.214 tors. eta vs tors. theta energy: -203.002 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: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2363.674960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.674960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.833751 (E_RNA) where: Base-Base interactions energy: -1685.769 where: short stacking energy: -692.778 Base-Backbone interact. energy: -3.155 local terms energy: -681.909557 where: bonds (distance) C4'-P energy: -111.751 bonds (distance) P-C4' energy: -120.601 flat angles C4'-P-C4' energy: -149.797 flat angles P-C4'-P energy: -93.207 tors. eta vs tors. theta energy: -206.554 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: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -2278.870868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.870868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.986141 (E_RNA) where: Base-Base interactions energy: -1631.070 where: short stacking energy: -668.537 Base-Backbone interact. energy: 2.438 local terms energy: -653.354648 where: bonds (distance) C4'-P energy: -112.596 bonds (distance) P-C4' energy: -108.068 flat angles C4'-P-C4' energy: -139.616 flat angles P-C4'-P energy: -85.088 tors. eta vs tors. theta energy: -207.987 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2249.840253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.840253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.584499 (E_RNA) where: Base-Base interactions energy: -1615.604 where: short stacking energy: -664.643 Base-Backbone interact. energy: -1.642 local terms energy: -635.338113 where: bonds (distance) C4'-P energy: -105.604 bonds (distance) P-C4' energy: -106.539 flat angles C4'-P-C4' energy: -134.342 flat angles P-C4'-P energy: -93.626 tors. eta vs tors. theta energy: -195.228 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: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -2196.648343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.648343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.203818 (E_RNA) where: Base-Base interactions energy: -1581.817 where: short stacking energy: -659.211 Base-Backbone interact. energy: -1.295 local terms energy: -618.091480 where: bonds (distance) C4'-P energy: -122.619 bonds (distance) P-C4' energy: -108.036 flat angles C4'-P-C4' energy: -124.169 flat angles P-C4'-P energy: -78.788 tors. eta vs tors. theta energy: -184.480 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -2047.097398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.097398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.960385 (E_RNA) where: Base-Base interactions energy: -1495.050 where: short stacking energy: -592.935 Base-Backbone interact. energy: -2.921 local terms energy: -552.989403 where: bonds (distance) C4'-P energy: -86.442 bonds (distance) P-C4' energy: -93.427 flat angles C4'-P-C4' energy: -121.149 flat angles P-C4'-P energy: -84.885 tors. eta vs tors. theta energy: -167.086 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1968.489239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.489239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.888451 (E_RNA) where: Base-Base interactions energy: -1434.135 where: short stacking energy: -584.573 Base-Backbone interact. energy: 2.388 local terms energy: -548.141203 where: bonds (distance) C4'-P energy: -98.427 bonds (distance) P-C4' energy: -97.202 flat angles C4'-P-C4' energy: -122.057 flat angles P-C4'-P energy: -60.550 tors. eta vs tors. theta energy: -169.906 Dist. restrs. and SS energy: 11.399 (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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2566.451290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.451290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.540179 (E_RNA) where: Base-Base interactions energy: -1820.808 where: short stacking energy: -756.146 Base-Backbone interact. energy: -2.950 local terms energy: -745.782143 where: bonds (distance) C4'-P energy: -128.892 bonds (distance) P-C4' energy: -120.391 flat angles C4'-P-C4' energy: -158.997 flat angles P-C4'-P energy: -111.849 tors. eta vs tors. theta energy: -225.653 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: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2523.886102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.886102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.898679 (E_RNA) where: Base-Base interactions energy: -1809.361 where: short stacking energy: -755.884 Base-Backbone interact. energy: -1.313 local terms energy: -715.224032 where: bonds (distance) C4'-P energy: -120.439 bonds (distance) P-C4' energy: -118.315 flat angles C4'-P-C4' energy: -152.504 flat angles P-C4'-P energy: -107.156 tors. eta vs tors. theta energy: -216.810 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: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2456.051520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.051520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.501127 (E_RNA) where: Base-Base interactions energy: -1761.501 where: short stacking energy: -704.423 Base-Backbone interact. energy: -1.923 local terms energy: -696.077182 where: bonds (distance) C4'-P energy: -126.982 bonds (distance) P-C4' energy: -114.678 flat angles C4'-P-C4' energy: -143.991 flat angles P-C4'-P energy: -100.253 tors. eta vs tors. theta energy: -210.173 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: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2432.365778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.365778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.202913 (E_RNA) where: Base-Base interactions energy: -1744.727 where: short stacking energy: -724.496 Base-Backbone interact. energy: 1.648 local terms energy: -692.123885 where: bonds (distance) C4'-P energy: -121.723 bonds (distance) P-C4' energy: -124.119 flat angles C4'-P-C4' energy: -142.852 flat angles P-C4'-P energy: -91.899 tors. eta vs tors. theta energy: -211.531 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: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2369.661765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.661765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.546898 (E_RNA) where: Base-Base interactions energy: -1698.537 where: short stacking energy: -680.391 Base-Backbone interact. energy: 2.610 local terms energy: -675.620013 where: bonds (distance) C4'-P energy: -115.261 bonds (distance) P-C4' energy: -120.291 flat angles C4'-P-C4' energy: -143.755 flat angles P-C4'-P energy: -90.540 tors. eta vs tors. theta energy: -205.773 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2320.561105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.561105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.441409 (E_RNA) where: Base-Base interactions energy: -1684.929 where: short stacking energy: -698.426 Base-Backbone interact. energy: -3.848 local terms energy: -637.664353 where: bonds (distance) C4'-P energy: -104.113 bonds (distance) P-C4' energy: -117.260 flat angles C4'-P-C4' energy: -141.943 flat angles P-C4'-P energy: -74.674 tors. eta vs tors. theta energy: -199.675 Dist. restrs. and SS energy: 5.880 (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: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2269.582154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.582154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.741076 (E_RNA) where: Base-Base interactions energy: -1614.012 where: short stacking energy: -660.326 Base-Backbone interact. energy: -2.449 local terms energy: -656.280555 where: bonds (distance) C4'-P energy: -98.932 bonds (distance) P-C4' energy: -122.658 flat angles C4'-P-C4' energy: -131.666 flat angles P-C4'-P energy: -103.933 tors. eta vs tors. theta energy: -199.091 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -2183.985733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.985733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.726246 (E_RNA) where: Base-Base interactions energy: -1571.547 where: short stacking energy: -658.993 Base-Backbone interact. energy: -3.903 local terms energy: -612.275972 where: bonds (distance) C4'-P energy: -103.471 bonds (distance) P-C4' energy: -106.084 flat angles C4'-P-C4' energy: -131.663 flat angles P-C4'-P energy: -79.610 tors. eta vs tors. theta energy: -191.449 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: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -2101.240335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.240335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.541961 (E_RNA) where: Base-Base interactions energy: -1522.489 where: short stacking energy: -617.387 Base-Backbone interact. energy: 2.454 local terms energy: -585.506613 where: bonds (distance) C4'-P energy: -93.109 bonds (distance) P-C4' energy: -103.656 flat angles C4'-P-C4' energy: -133.811 flat angles P-C4'-P energy: -75.941 tors. eta vs tors. theta energy: -178.989 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -2065.426527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.426527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.729848 (E_RNA) where: Base-Base interactions energy: -1521.974 where: short stacking energy: -612.693 Base-Backbone interact. energy: 6.543 local terms energy: -555.298969 where: bonds (distance) C4'-P energy: -80.390 bonds (distance) P-C4' energy: -112.833 flat angles C4'-P-C4' energy: -118.138 flat angles P-C4'-P energy: -72.500 tors. eta vs tors. theta energy: -171.438 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2558.254865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.254865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.045065 (E_RNA) where: Base-Base interactions energy: -1823.359 where: short stacking energy: -754.334 Base-Backbone interact. energy: -2.277 local terms energy: -735.409270 where: bonds (distance) C4'-P energy: -119.775 bonds (distance) P-C4' energy: -132.873 flat angles C4'-P-C4' energy: -157.265 flat angles P-C4'-P energy: -105.456 tors. eta vs tors. theta energy: -220.041 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: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2531.955877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.955877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.562434 (E_RNA) where: Base-Base interactions energy: -1813.158 where: short stacking energy: -766.087 Base-Backbone interact. energy: -2.530 local terms energy: -718.874428 where: bonds (distance) C4'-P energy: -132.098 bonds (distance) P-C4' energy: -120.935 flat angles C4'-P-C4' energy: -150.901 flat angles P-C4'-P energy: -97.589 tors. eta vs tors. theta energy: -217.352 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2477.479966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.479966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.766218 (E_RNA) where: Base-Base interactions energy: -1759.092 where: short stacking energy: -723.582 Base-Backbone interact. energy: 1.034 local terms energy: -722.707538 where: bonds (distance) C4'-P energy: -121.525 bonds (distance) P-C4' energy: -141.476 flat angles C4'-P-C4' energy: -151.176 flat angles P-C4'-P energy: -97.954 tors. eta vs tors. theta energy: -210.577 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: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2419.047525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.047525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.926833 (E_RNA) where: Base-Base interactions energy: -1739.688 where: short stacking energy: -706.230 Base-Backbone interact. energy: -2.654 local terms energy: -679.584575 where: bonds (distance) C4'-P energy: -109.577 bonds (distance) P-C4' energy: -114.968 flat angles C4'-P-C4' energy: -150.972 flat angles P-C4'-P energy: -100.838 tors. eta vs tors. theta energy: -203.229 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: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2352.894456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.894456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.454184 (E_RNA) where: Base-Base interactions energy: -1712.850 where: short stacking energy: -704.734 Base-Backbone interact. energy: -0.377 local terms energy: -642.226909 where: bonds (distance) C4'-P energy: -105.300 bonds (distance) P-C4' energy: -123.733 flat angles C4'-P-C4' energy: -137.531 flat angles P-C4'-P energy: -83.002 tors. eta vs tors. theta energy: -192.662 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -2315.433091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.433091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.466383 (E_RNA) where: Base-Base interactions energy: -1671.481 where: short stacking energy: -689.821 Base-Backbone interact. energy: -3.758 local terms energy: -644.227729 where: bonds (distance) C4'-P energy: -93.994 bonds (distance) P-C4' energy: -106.008 flat angles C4'-P-C4' energy: -141.546 flat angles P-C4'-P energy: -94.475 tors. eta vs tors. theta energy: -208.205 Dist. restrs. and SS energy: 4.033 (S_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: 462 Temperature: 1.200000 Total energy: -2256.910500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.910500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.201211 (E_RNA) where: Base-Base interactions energy: -1621.620 where: short stacking energy: -652.502 Base-Backbone interact. energy: -2.338 local terms energy: -637.243792 where: bonds (distance) C4'-P energy: -104.200 bonds (distance) P-C4' energy: -102.197 flat angles C4'-P-C4' energy: -140.109 flat angles P-C4'-P energy: -95.275 tors. eta vs tors. theta energy: -195.464 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -2188.757333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.757333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.938627 (E_RNA) where: Base-Base interactions energy: -1579.884 where: short stacking energy: -641.423 Base-Backbone interact. energy: -1.444 local terms energy: -612.611159 where: bonds (distance) C4'-P energy: -109.212 bonds (distance) P-C4' energy: -101.872 flat angles C4'-P-C4' energy: -132.095 flat angles P-C4'-P energy: -90.973 tors. eta vs tors. theta energy: -178.459 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -2111.236598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.236598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.863655 (E_RNA) where: Base-Base interactions energy: -1539.993 where: short stacking energy: -619.455 Base-Backbone interact. energy: 1.439 local terms energy: -577.310271 where: bonds (distance) C4'-P energy: -96.223 bonds (distance) P-C4' energy: -111.916 flat angles C4'-P-C4' energy: -112.680 flat angles P-C4'-P energy: -76.561 tors. eta vs tors. theta energy: -179.930 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -2038.453133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.453133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.366623 (E_RNA) where: Base-Base interactions energy: -1471.933 where: short stacking energy: -590.096 Base-Backbone interact. energy: 0.356 local terms energy: -572.789576 where: bonds (distance) C4'-P energy: -92.440 bonds (distance) P-C4' energy: -99.186 flat angles C4'-P-C4' energy: -123.111 flat angles P-C4'-P energy: -87.392 tors. eta vs tors. theta energy: -170.660 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2562.616803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.616803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.251565 (E_RNA) where: Base-Base interactions energy: -1828.622 where: short stacking energy: -743.071 Base-Backbone interact. energy: -0.173 local terms energy: -737.456666 where: bonds (distance) C4'-P energy: -127.104 bonds (distance) P-C4' energy: -125.019 flat angles C4'-P-C4' energy: -164.802 flat angles P-C4'-P energy: -101.797 tors. eta vs tors. theta energy: -218.735 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: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2538.601818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.601818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.921776 (E_RNA) where: Base-Base interactions energy: -1817.095 where: short stacking energy: -734.977 Base-Backbone interact. energy: 0.760 local terms energy: -725.586807 where: bonds (distance) C4'-P energy: -122.507 bonds (distance) P-C4' energy: -123.852 flat angles C4'-P-C4' energy: -147.991 flat angles P-C4'-P energy: -109.865 tors. eta vs tors. theta energy: -221.372 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: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2484.914757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.914757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.759186 (E_RNA) where: Base-Base interactions energy: -1760.795 where: short stacking energy: -710.945 Base-Backbone interact. energy: -2.869 local terms energy: -725.094797 where: bonds (distance) C4'-P energy: -115.517 bonds (distance) P-C4' energy: -136.825 flat angles C4'-P-C4' energy: -158.609 flat angles P-C4'-P energy: -105.101 tors. eta vs tors. theta energy: -209.043 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: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2461.561512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.561512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.629546 (E_RNA) where: Base-Base interactions energy: -1745.392 where: short stacking energy: -713.224 Base-Backbone interact. energy: -3.221 local terms energy: -715.016748 where: bonds (distance) C4'-P energy: -115.038 bonds (distance) P-C4' energy: -121.508 flat angles C4'-P-C4' energy: -155.128 flat angles P-C4'-P energy: -113.689 tors. eta vs tors. theta energy: -209.653 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2328.907229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.907229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.121774 (E_RNA) where: Base-Base interactions energy: -1694.643 where: short stacking energy: -705.835 Base-Backbone interact. energy: 2.913 local terms energy: -640.391460 where: bonds (distance) C4'-P energy: -105.522 bonds (distance) P-C4' energy: -120.242 flat angles C4'-P-C4' energy: -142.959 flat angles P-C4'-P energy: -80.756 tors. eta vs tors. theta energy: -190.912 Dist. restrs. and SS energy: 3.215 (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: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2292.840180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.840180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.715758 (E_RNA) where: Base-Base interactions energy: -1633.731 where: short stacking energy: -669.561 Base-Backbone interact. energy: -4.138 local terms energy: -659.846287 where: bonds (distance) C4'-P energy: -118.560 bonds (distance) P-C4' energy: -110.853 flat angles C4'-P-C4' energy: -134.139 flat angles P-C4'-P energy: -97.657 tors. eta vs tors. theta energy: -198.637 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: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2228.480572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.480572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.687346 (E_RNA) where: Base-Base interactions energy: -1611.126 where: short stacking energy: -664.516 Base-Backbone interact. energy: 2.363 local terms energy: -622.923731 where: bonds (distance) C4'-P energy: -96.137 bonds (distance) P-C4' energy: -96.925 flat angles C4'-P-C4' energy: -133.416 flat angles P-C4'-P energy: -102.917 tors. eta vs tors. theta energy: -193.529 Dist. restrs. and SS energy: 3.207 (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: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -2185.061465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.061465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.227984 (E_RNA) where: Base-Base interactions energy: -1593.813 where: short stacking energy: -663.603 Base-Backbone interact. energy: 4.488 local terms energy: -599.903494 where: bonds (distance) C4'-P energy: -92.246 bonds (distance) P-C4' energy: -109.050 flat angles C4'-P-C4' energy: -127.543 flat angles P-C4'-P energy: -81.760 tors. eta vs tors. theta energy: -189.305 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -2140.819710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.819710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.469340 (E_RNA) where: Base-Base interactions energy: -1560.043 where: short stacking energy: -648.109 Base-Backbone interact. energy: -1.609 local terms energy: -583.817540 where: bonds (distance) C4'-P energy: -85.725 bonds (distance) P-C4' energy: -102.249 flat angles C4'-P-C4' energy: -122.866 flat angles P-C4'-P energy: -71.036 tors. eta vs tors. theta energy: -201.941 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: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -2039.051733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.051733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.705357 (E_RNA) where: Base-Base interactions energy: -1466.941 where: short stacking energy: -586.285 Base-Backbone interact. energy: -2.039 local terms energy: -576.724953 where: bonds (distance) C4'-P energy: -82.268 bonds (distance) P-C4' energy: -98.562 flat angles C4'-P-C4' energy: -133.266 flat angles P-C4'-P energy: -88.584 tors. eta vs tors. theta energy: -174.045 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2529.449520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.449520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.989211 (E_RNA) where: Base-Base interactions energy: -1835.264 where: short stacking energy: -752.779 Base-Backbone interact. energy: -3.683 local terms energy: -693.042304 where: bonds (distance) C4'-P energy: -119.170 bonds (distance) P-C4' energy: -116.884 flat angles C4'-P-C4' energy: -148.487 flat angles P-C4'-P energy: -93.989 tors. eta vs tors. theta energy: -214.512 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2537.070282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.070282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.628841 (E_RNA) where: Base-Base interactions energy: -1808.129 where: short stacking energy: -732.944 Base-Backbone interact. energy: -4.296 local terms energy: -727.204358 where: bonds (distance) C4'-P energy: -135.443 bonds (distance) P-C4' energy: -129.194 flat angles C4'-P-C4' energy: -146.852 flat angles P-C4'-P energy: -96.624 tors. eta vs tors. theta energy: -219.091 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2462.512248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.512248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.511821 (E_RNA) where: Base-Base interactions energy: -1769.818 where: short stacking energy: -736.839 Base-Backbone interact. energy: -2.943 local terms energy: -692.750583 where: bonds (distance) C4'-P energy: -113.330 bonds (distance) P-C4' energy: -117.598 flat angles C4'-P-C4' energy: -149.429 flat angles P-C4'-P energy: -100.062 tors. eta vs tors. theta energy: -212.332 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: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2454.038192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.038192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.381091 (E_RNA) where: Base-Base interactions energy: -1760.208 where: short stacking energy: -732.602 Base-Backbone interact. energy: -4.594 local terms energy: -692.579184 where: bonds (distance) C4'-P energy: -119.007 bonds (distance) P-C4' energy: -112.725 flat angles C4'-P-C4' energy: -149.225 flat angles P-C4'-P energy: -93.365 tors. eta vs tors. theta energy: -218.257 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: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2349.778405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.778405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.101393 (E_RNA) where: Base-Base interactions energy: -1696.558 where: short stacking energy: -712.766 Base-Backbone interact. energy: -2.360 local terms energy: -655.183319 where: bonds (distance) C4'-P energy: -106.793 bonds (distance) P-C4' energy: -123.785 flat angles C4'-P-C4' energy: -132.814 flat angles P-C4'-P energy: -93.597 tors. eta vs tors. theta energy: -198.195 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: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -2263.804736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.804736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.911441 (E_RNA) where: Base-Base interactions energy: -1653.391 where: short stacking energy: -693.009 Base-Backbone interact. energy: -3.344 local terms energy: -611.177094 where: bonds (distance) C4'-P energy: -105.752 bonds (distance) P-C4' energy: -98.779 flat angles C4'-P-C4' energy: -138.920 flat angles P-C4'-P energy: -76.134 tors. eta vs tors. theta energy: -191.592 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: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2194.761731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.761731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.787195 (E_RNA) where: Base-Base interactions energy: -1605.102 where: short stacking energy: -658.836 Base-Backbone interact. energy: -1.253 local terms energy: -593.431822 where: bonds (distance) C4'-P energy: -83.240 bonds (distance) P-C4' energy: -110.737 flat angles C4'-P-C4' energy: -126.766 flat angles P-C4'-P energy: -82.658 tors. eta vs tors. theta energy: -190.031 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: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -2196.567814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.567814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.686517 (E_RNA) where: Base-Base interactions energy: -1579.685 where: short stacking energy: -659.261 Base-Backbone interact. energy: -3.043 local terms energy: -617.958446 where: bonds (distance) C4'-P energy: -113.040 bonds (distance) P-C4' energy: -105.909 flat angles C4'-P-C4' energy: -135.499 flat angles P-C4'-P energy: -82.858 tors. eta vs tors. theta energy: -180.653 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -2124.328752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.328752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.227579 (E_RNA) where: Base-Base interactions energy: -1487.038 where: short stacking energy: -605.618 Base-Backbone interact. energy: -1.535 local terms energy: -638.654563 where: bonds (distance) C4'-P energy: -113.971 bonds (distance) P-C4' energy: -120.075 flat angles C4'-P-C4' energy: -121.835 flat angles P-C4'-P energy: -98.456 tors. eta vs tors. theta energy: -184.317 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: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -2048.397230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.397230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.752129 (E_RNA) where: Base-Base interactions energy: -1498.433 where: short stacking energy: -600.312 Base-Backbone interact. energy: 0.499 local terms energy: -559.817884 where: bonds (distance) C4'-P energy: -94.700 bonds (distance) P-C4' energy: -104.788 flat angles C4'-P-C4' energy: -124.162 flat angles P-C4'-P energy: -67.035 tors. eta vs tors. theta energy: -169.132 Dist. restrs. and SS energy: 9.355 (S_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: 465 Temperature: 0.900000 Total energy: -2559.525998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.525998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.031641 (E_RNA) where: Base-Base interactions energy: -1821.469 where: short stacking energy: -745.991 Base-Backbone interact. energy: -2.989 local terms energy: -739.573662 where: bonds (distance) C4'-P energy: -129.005 bonds (distance) P-C4' energy: -135.939 flat angles C4'-P-C4' energy: -147.343 flat angles P-C4'-P energy: -108.282 tors. eta vs tors. theta energy: -219.004 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2538.809404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.809404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.335476 (E_RNA) where: Base-Base interactions energy: -1812.907 where: short stacking energy: -761.870 Base-Backbone interact. energy: -2.443 local terms energy: -726.985743 where: bonds (distance) C4'-P energy: -118.929 bonds (distance) P-C4' energy: -132.133 flat angles C4'-P-C4' energy: -155.248 flat angles P-C4'-P energy: -94.068 tors. eta vs tors. theta energy: -226.607 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: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2465.967922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.967922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.255299 (E_RNA) where: Base-Base interactions energy: -1775.197 where: short stacking energy: -729.699 Base-Backbone interact. energy: -0.863 local terms energy: -691.195853 where: bonds (distance) C4'-P energy: -114.927 bonds (distance) P-C4' energy: -119.839 flat angles C4'-P-C4' energy: -147.001 flat angles P-C4'-P energy: -102.773 tors. eta vs tors. theta energy: -206.657 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2423.722192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.722192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.086566 (E_RNA) where: Base-Base interactions energy: -1739.764 where: short stacking energy: -718.835 Base-Backbone interact. energy: -2.863 local terms energy: -683.459839 where: bonds (distance) C4'-P energy: -107.282 bonds (distance) P-C4' energy: -122.994 flat angles C4'-P-C4' energy: -139.178 flat angles P-C4'-P energy: -95.042 tors. eta vs tors. theta energy: -218.964 Dist. restrs. and SS energy: 2.364 (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: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2372.404809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.404809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.902632 (E_RNA) where: Base-Base interactions energy: -1700.945 where: short stacking energy: -707.163 Base-Backbone interact. energy: -2.492 local terms energy: -672.465586 where: bonds (distance) C4'-P energy: -122.756 bonds (distance) P-C4' energy: -127.249 flat angles C4'-P-C4' energy: -137.829 flat angles P-C4'-P energy: -88.990 tors. eta vs tors. theta energy: -195.642 Dist. restrs. and SS energy: 3.498 (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: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2273.173838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.173838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.540314 (E_RNA) where: Base-Base interactions energy: -1623.498 where: short stacking energy: -664.965 Base-Backbone interact. energy: -3.075 local terms energy: -649.967892 where: bonds (distance) C4'-P energy: -124.153 bonds (distance) P-C4' energy: -102.350 flat angles C4'-P-C4' energy: -143.342 flat angles P-C4'-P energy: -86.304 tors. eta vs tors. theta energy: -193.818 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2198.564848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.564848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.183373 (E_RNA) where: Base-Base interactions energy: -1586.520 where: short stacking energy: -648.241 Base-Backbone interact. energy: 1.390 local terms energy: -616.052833 where: bonds (distance) C4'-P energy: -104.735 bonds (distance) P-C4' energy: -113.421 flat angles C4'-P-C4' energy: -142.793 flat angles P-C4'-P energy: -84.384 tors. eta vs tors. theta energy: -170.720 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -2187.407546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.407546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.372632 (E_RNA) where: Base-Base interactions energy: -1566.284 where: short stacking energy: -656.274 Base-Backbone interact. energy: 3.181 local terms energy: -630.269619 where: bonds (distance) C4'-P energy: -101.703 bonds (distance) P-C4' energy: -117.524 flat angles C4'-P-C4' energy: -139.502 flat angles P-C4'-P energy: -80.780 tors. eta vs tors. theta energy: -190.760 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -2100.042989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.042989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.689485 (E_RNA) where: Base-Base interactions energy: -1496.513 where: short stacking energy: -615.355 Base-Backbone interact. energy: -2.620 local terms energy: -609.556467 where: bonds (distance) C4'-P energy: -109.705 bonds (distance) P-C4' energy: -106.848 flat angles C4'-P-C4' energy: -125.891 flat angles P-C4'-P energy: -76.567 tors. eta vs tors. theta energy: -190.546 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -2075.352616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.352616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.212524 (E_RNA) where: Base-Base interactions energy: -1540.696 where: short stacking energy: -621.252 Base-Backbone interact. energy: -0.165 local terms energy: -541.350817 where: bonds (distance) C4'-P energy: -82.544 bonds (distance) P-C4' energy: -102.310 flat angles C4'-P-C4' energy: -115.677 flat angles P-C4'-P energy: -75.492 tors. eta vs tors. theta energy: -165.327 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2546.738453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.738453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.793329 (E_RNA) where: Base-Base interactions energy: -1845.715 where: short stacking energy: -744.479 Base-Backbone interact. energy: -3.058 local terms energy: -701.020848 where: bonds (distance) C4'-P energy: -117.687 bonds (distance) P-C4' energy: -127.395 flat angles C4'-P-C4' energy: -147.981 flat angles P-C4'-P energy: -96.244 tors. eta vs tors. theta energy: -211.713 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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2539.851300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.851300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.345505 (E_RNA) where: Base-Base interactions energy: -1820.636 where: short stacking energy: -743.782 Base-Backbone interact. energy: -1.826 local terms energy: -720.883748 where: bonds (distance) C4'-P energy: -120.407 bonds (distance) P-C4' energy: -122.391 flat angles C4'-P-C4' energy: -148.997 flat angles P-C4'-P energy: -112.167 tors. eta vs tors. theta energy: -216.922 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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2460.173661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.173661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.313467 (E_RNA) where: Base-Base interactions energy: -1776.292 where: short stacking energy: -734.417 Base-Backbone interact. energy: 4.166 local terms energy: -690.186992 where: bonds (distance) C4'-P energy: -122.008 bonds (distance) P-C4' energy: -111.537 flat angles C4'-P-C4' energy: -143.726 flat angles P-C4'-P energy: -107.985 tors. eta vs tors. theta energy: -204.930 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2409.964106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.964106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.609701 (E_RNA) where: Base-Base interactions energy: -1708.367 where: short stacking energy: -695.723 Base-Backbone interact. energy: -2.724 local terms energy: -703.518387 where: bonds (distance) C4'-P energy: -124.065 bonds (distance) P-C4' energy: -119.887 flat angles C4'-P-C4' energy: -151.616 flat angles P-C4'-P energy: -100.128 tors. eta vs tors. theta energy: -207.823 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: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2368.311931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.311931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.156746 (E_RNA) where: Base-Base interactions energy: -1725.864 where: short stacking energy: -729.761 Base-Backbone interact. energy: -3.278 local terms energy: -644.015470 where: bonds (distance) C4'-P energy: -88.208 bonds (distance) P-C4' energy: -116.876 flat angles C4'-P-C4' energy: -143.540 flat angles P-C4'-P energy: -89.070 tors. eta vs tors. theta energy: -206.321 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: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2263.745053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.745053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.626937 (E_RNA) where: Base-Base interactions energy: -1622.936 where: short stacking energy: -656.028 Base-Backbone interact. energy: -2.029 local terms energy: -641.662715 where: bonds (distance) C4'-P energy: -119.755 bonds (distance) P-C4' energy: -120.895 flat angles C4'-P-C4' energy: -135.947 flat angles P-C4'-P energy: -74.949 tors. eta vs tors. theta energy: -190.117 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: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2243.986582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.986582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.585908 (E_RNA) where: Base-Base interactions energy: -1641.112 where: short stacking energy: -663.853 Base-Backbone interact. energy: -3.087 local terms energy: -608.386395 where: bonds (distance) C4'-P energy: -114.996 bonds (distance) P-C4' energy: -102.319 flat angles C4'-P-C4' energy: -124.755 flat angles P-C4'-P energy: -84.438 tors. eta vs tors. theta energy: -181.878 Dist. restrs. and SS energy: 8.599 (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: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -2215.733842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.733842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.015876 (E_RNA) where: Base-Base interactions energy: -1618.190 where: short stacking energy: -657.369 Base-Backbone interact. energy: -1.053 local terms energy: -604.772967 where: bonds (distance) C4'-P energy: -91.192 bonds (distance) P-C4' energy: -111.867 flat angles C4'-P-C4' energy: -135.074 flat angles P-C4'-P energy: -75.738 tors. eta vs tors. theta energy: -190.903 Dist. restrs. and SS energy: 8.282 (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: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -2120.427792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.427792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.911548 (E_RNA) where: Base-Base interactions energy: -1549.834 where: short stacking energy: -655.492 Base-Backbone interact. energy: -2.371 local terms energy: -571.706894 where: bonds (distance) C4'-P energy: -98.189 bonds (distance) P-C4' energy: -97.331 flat angles C4'-P-C4' energy: -108.404 flat angles P-C4'-P energy: -77.114 tors. eta vs tors. theta energy: -190.669 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: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -2054.390255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.390255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.257483 (E_RNA) where: Base-Base interactions energy: -1469.427 where: short stacking energy: -598.692 Base-Backbone interact. energy: -1.080 local terms energy: -589.751376 where: bonds (distance) C4'-P energy: -100.317 bonds (distance) P-C4' energy: -107.524 flat angles C4'-P-C4' energy: -125.771 flat angles P-C4'-P energy: -84.014 tors. eta vs tors. theta energy: -172.125 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2563.262644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.262644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.788803 (E_RNA) where: Base-Base interactions energy: -1835.123 where: short stacking energy: -754.286 Base-Backbone interact. energy: -1.255 local terms energy: -730.410244 where: bonds (distance) C4'-P energy: -122.678 bonds (distance) P-C4' energy: -131.274 flat angles C4'-P-C4' energy: -153.961 flat angles P-C4'-P energy: -101.051 tors. eta vs tors. theta energy: -221.447 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: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2552.358544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.358544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.203415 (E_RNA) where: Base-Base interactions energy: -1808.243 where: short stacking energy: -733.204 Base-Backbone interact. energy: -4.189 local terms energy: -744.771667 where: bonds (distance) C4'-P energy: -133.615 bonds (distance) P-C4' energy: -129.677 flat angles C4'-P-C4' energy: -153.598 flat angles P-C4'-P energy: -111.747 tors. eta vs tors. theta energy: -216.136 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: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2471.009990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.009990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.330431 (E_RNA) where: Base-Base interactions energy: -1771.659 where: short stacking energy: -733.645 Base-Backbone interact. energy: -0.926 local terms energy: -702.746283 where: bonds (distance) C4'-P energy: -122.539 bonds (distance) P-C4' energy: -117.105 flat angles C4'-P-C4' energy: -150.211 flat angles P-C4'-P energy: -99.469 tors. eta vs tors. theta energy: -213.422 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2425.054766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.054766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.386396 (E_RNA) where: Base-Base interactions energy: -1755.546 where: short stacking energy: -732.938 Base-Backbone interact. energy: -1.137 local terms energy: -670.703465 where: bonds (distance) C4'-P energy: -114.392 bonds (distance) P-C4' energy: -115.847 flat angles C4'-P-C4' energy: -142.074 flat angles P-C4'-P energy: -89.863 tors. eta vs tors. theta energy: -208.527 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: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2390.016199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.016199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.164389 (E_RNA) where: Base-Base interactions energy: -1742.674 where: short stacking energy: -696.094 Base-Backbone interact. energy: 3.609 local terms energy: -654.099375 where: bonds (distance) C4'-P energy: -104.627 bonds (distance) P-C4' energy: -125.541 flat angles C4'-P-C4' energy: -133.918 flat angles P-C4'-P energy: -89.559 tors. eta vs tors. theta energy: -200.455 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2288.156687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.156687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.620780 (E_RNA) where: Base-Base interactions energy: -1647.166 where: short stacking energy: -683.713 Base-Backbone interact. energy: -1.738 local terms energy: -642.717280 where: bonds (distance) C4'-P energy: -114.951 bonds (distance) P-C4' energy: -110.960 flat angles C4'-P-C4' energy: -134.059 flat angles P-C4'-P energy: -89.126 tors. eta vs tors. theta energy: -193.621 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: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -2229.421329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.421329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.285578 (E_RNA) where: Base-Base interactions energy: -1600.874 where: short stacking energy: -664.667 Base-Backbone interact. energy: -1.992 local terms energy: -629.420089 where: bonds (distance) C4'-P energy: -109.699 bonds (distance) P-C4' energy: -92.170 flat angles C4'-P-C4' energy: -140.048 flat angles P-C4'-P energy: -99.525 tors. eta vs tors. theta energy: -187.977 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -2209.697285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.697285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.485373 (E_RNA) where: Base-Base interactions energy: -1607.474 where: short stacking energy: -658.234 Base-Backbone interact. energy: -0.172 local terms energy: -605.839338 where: bonds (distance) C4'-P energy: -91.913 bonds (distance) P-C4' energy: -121.607 flat angles C4'-P-C4' energy: -129.569 flat angles P-C4'-P energy: -68.541 tors. eta vs tors. theta energy: -194.209 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: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -2157.786258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.786258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.971783 (E_RNA) where: Base-Base interactions energy: -1537.132 where: short stacking energy: -639.546 Base-Backbone interact. energy: -0.161 local terms energy: -623.678648 where: bonds (distance) C4'-P energy: -105.266 bonds (distance) P-C4' energy: -103.220 flat angles C4'-P-C4' energy: -126.447 flat angles P-C4'-P energy: -85.626 tors. eta vs tors. theta energy: -203.120 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -2070.702449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.702449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.005196 (E_RNA) where: Base-Base interactions energy: -1531.492 where: short stacking energy: -598.892 Base-Backbone interact. energy: -1.126 local terms energy: -546.387197 where: bonds (distance) C4'-P energy: -85.162 bonds (distance) P-C4' energy: -94.885 flat angles C4'-P-C4' energy: -115.171 flat angles P-C4'-P energy: -67.184 tors. eta vs tors. theta energy: -183.985 Dist. restrs. and SS energy: 8.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2539.922089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.922089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.249806 (E_RNA) where: Base-Base interactions energy: -1813.635 where: short stacking energy: -744.779 Base-Backbone interact. energy: -2.874 local terms energy: -726.740326 where: bonds (distance) C4'-P energy: -123.659 bonds (distance) P-C4' energy: -136.222 flat angles C4'-P-C4' energy: -154.613 flat angles P-C4'-P energy: -103.160 tors. eta vs tors. theta energy: -209.087 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: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2517.398842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.398842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.687741 (E_RNA) where: Base-Base interactions energy: -1802.744 where: short stacking energy: -727.838 Base-Backbone interact. energy: -4.502 local terms energy: -713.441969 where: bonds (distance) C4'-P energy: -124.976 bonds (distance) P-C4' energy: -117.094 flat angles C4'-P-C4' energy: -157.345 flat angles P-C4'-P energy: -99.357 tors. eta vs tors. theta energy: -214.669 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2461.595033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.595033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.888977 (E_RNA) where: Base-Base interactions energy: -1736.759 where: short stacking energy: -714.470 Base-Backbone interact. energy: -2.757 local terms energy: -725.372343 where: bonds (distance) C4'-P energy: -119.560 bonds (distance) P-C4' energy: -140.582 flat angles C4'-P-C4' energy: -153.759 flat angles P-C4'-P energy: -100.687 tors. eta vs tors. theta energy: -210.784 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2444.432765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.432765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.056677 (E_RNA) where: Base-Base interactions energy: -1746.598 where: short stacking energy: -709.439 Base-Backbone interact. energy: -0.716 local terms energy: -699.742658 where: bonds (distance) C4'-P energy: -113.648 bonds (distance) P-C4' energy: -127.004 flat angles C4'-P-C4' energy: -154.698 flat angles P-C4'-P energy: -95.654 tors. eta vs tors. theta energy: -208.738 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2386.843930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.843930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.122466 (E_RNA) where: Base-Base interactions energy: -1735.862 where: short stacking energy: -703.716 Base-Backbone interact. energy: -2.079 local terms energy: -652.181218 where: bonds (distance) C4'-P energy: -105.478 bonds (distance) P-C4' energy: -121.995 flat angles C4'-P-C4' energy: -130.834 flat angles P-C4'-P energy: -89.668 tors. eta vs tors. theta energy: -204.206 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: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2297.855204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.855204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.184875 (E_RNA) where: Base-Base interactions energy: -1673.930 where: short stacking energy: -669.392 Base-Backbone interact. energy: -1.598 local terms energy: -625.656576 where: bonds (distance) C4'-P energy: -107.836 bonds (distance) P-C4' energy: -109.253 flat angles C4'-P-C4' energy: -127.545 flat angles P-C4'-P energy: -94.388 tors. eta vs tors. theta energy: -186.635 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: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2251.630010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.630010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.557775 (E_RNA) where: Base-Base interactions energy: -1628.527 where: short stacking energy: -658.153 Base-Backbone interact. energy: 2.216 local terms energy: -629.246902 where: bonds (distance) C4'-P energy: -121.643 bonds (distance) P-C4' energy: -109.095 flat angles C4'-P-C4' energy: -139.597 flat angles P-C4'-P energy: -72.408 tors. eta vs tors. theta energy: -186.504 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -2199.806313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.806313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.840820 (E_RNA) where: Base-Base interactions energy: -1595.642 where: short stacking energy: -649.912 Base-Backbone interact. energy: -1.793 local terms energy: -606.406360 where: bonds (distance) C4'-P energy: -102.754 bonds (distance) P-C4' energy: -118.506 flat angles C4'-P-C4' energy: -135.332 flat angles P-C4'-P energy: -73.282 tors. eta vs tors. theta energy: -176.533 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: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -2102.239613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.239613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.813271 (E_RNA) where: Base-Base interactions energy: -1530.540 where: short stacking energy: -590.562 Base-Backbone interact. energy: 2.381 local terms energy: -581.654148 where: bonds (distance) C4'-P energy: -107.029 bonds (distance) P-C4' energy: -81.906 flat angles C4'-P-C4' energy: -140.151 flat angles P-C4'-P energy: -69.984 tors. eta vs tors. theta energy: -182.584 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -2102.461014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.461014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.806000 (E_RNA) where: Base-Base interactions energy: -1530.517 where: short stacking energy: -636.773 Base-Backbone interact. energy: -0.751 local terms energy: -576.538869 where: bonds (distance) C4'-P energy: -89.593 bonds (distance) P-C4' energy: -103.508 flat angles C4'-P-C4' energy: -131.881 flat angles P-C4'-P energy: -68.871 tors. eta vs tors. theta energy: -182.686 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: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2553.353479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.353479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.721233 (E_RNA) where: Base-Base interactions energy: -1829.326 where: short stacking energy: -745.379 Base-Backbone interact. energy: -3.237 local terms energy: -724.158512 where: bonds (distance) C4'-P energy: -119.992 bonds (distance) P-C4' energy: -140.918 flat angles C4'-P-C4' energy: -155.654 flat angles P-C4'-P energy: -95.572 tors. eta vs tors. theta energy: -212.023 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: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2528.835441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.835441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.837144 (E_RNA) where: Base-Base interactions energy: -1806.653 where: short stacking energy: -745.490 Base-Backbone interact. energy: -2.705 local terms energy: -722.479204 where: bonds (distance) C4'-P energy: -120.047 bonds (distance) P-C4' energy: -123.112 flat angles C4'-P-C4' energy: -156.971 flat angles P-C4'-P energy: -99.635 tors. eta vs tors. theta energy: -222.714 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2495.335042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.335042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.961946 (E_RNA) where: Base-Base interactions energy: -1785.714 where: short stacking energy: -728.882 Base-Backbone interact. energy: -2.007 local terms energy: -711.241137 where: bonds (distance) C4'-P energy: -120.875 bonds (distance) P-C4' energy: -123.266 flat angles C4'-P-C4' energy: -148.484 flat angles P-C4'-P energy: -94.506 tors. eta vs tors. theta energy: -224.110 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2412.128983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.128983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.151311 (E_RNA) where: Base-Base interactions energy: -1721.313 where: short stacking energy: -687.196 Base-Backbone interact. energy: -3.776 local terms energy: -692.062893 where: bonds (distance) C4'-P energy: -132.543 bonds (distance) P-C4' energy: -102.527 flat angles C4'-P-C4' energy: -146.079 flat angles P-C4'-P energy: -99.955 tors. eta vs tors. theta energy: -210.960 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2375.766196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.766196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.106769 (E_RNA) where: Base-Base interactions energy: -1697.534 where: short stacking energy: -691.377 Base-Backbone interact. energy: -0.796 local terms energy: -678.776180 where: bonds (distance) C4'-P energy: -112.031 bonds (distance) P-C4' energy: -114.511 flat angles C4'-P-C4' energy: -146.044 flat angles P-C4'-P energy: -97.135 tors. eta vs tors. theta energy: -209.054 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2276.205028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.205028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.079780 (E_RNA) where: Base-Base interactions energy: -1641.403 where: short stacking energy: -682.343 Base-Backbone interact. energy: -1.938 local terms energy: -636.738800 where: bonds (distance) C4'-P energy: -105.857 bonds (distance) P-C4' energy: -120.549 flat angles C4'-P-C4' energy: -127.819 flat angles P-C4'-P energy: -87.620 tors. eta vs tors. theta energy: -194.893 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: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2227.595401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.595401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.514064 (E_RNA) where: Base-Base interactions energy: -1612.591 where: short stacking energy: -642.789 Base-Backbone interact. energy: 6.612 local terms energy: -624.534608 where: bonds (distance) C4'-P energy: -93.928 bonds (distance) P-C4' energy: -114.662 flat angles C4'-P-C4' energy: -140.649 flat angles P-C4'-P energy: -87.799 tors. eta vs tors. theta energy: -187.496 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -2186.888031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.888031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.498368 (E_RNA) where: Base-Base interactions energy: -1578.788 where: short stacking energy: -642.005 Base-Backbone interact. energy: -2.022 local terms energy: -609.687692 where: bonds (distance) C4'-P energy: -100.588 bonds (distance) P-C4' energy: -110.035 flat angles C4'-P-C4' energy: -128.983 flat angles P-C4'-P energy: -75.126 tors. eta vs tors. theta energy: -194.956 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: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -2100.284326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.284326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.564540 (E_RNA) where: Base-Base interactions energy: -1520.871 where: short stacking energy: -606.416 Base-Backbone interact. energy: -2.813 local terms energy: -586.881186 where: bonds (distance) C4'-P energy: -103.132 bonds (distance) P-C4' energy: -98.403 flat angles C4'-P-C4' energy: -124.573 flat angles P-C4'-P energy: -82.311 tors. eta vs tors. theta energy: -178.463 Dist. restrs. and SS energy: 10.280 (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: 469 Temperature: 1.350000 Total energy: -2090.475846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.475846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.250820 (E_RNA) where: Base-Base interactions energy: -1508.400 where: short stacking energy: -615.866 Base-Backbone interact. energy: -1.467 local terms energy: -589.384080 where: bonds (distance) C4'-P energy: -108.022 bonds (distance) P-C4' energy: -85.436 flat angles C4'-P-C4' energy: -136.610 flat angles P-C4'-P energy: -71.450 tors. eta vs tors. theta energy: -187.866 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2577.772688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.772688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.973241 (E_RNA) where: Base-Base interactions energy: -1856.853 where: short stacking energy: -774.576 Base-Backbone interact. energy: 0.440 local terms energy: -724.560283 where: bonds (distance) C4'-P energy: -134.942 bonds (distance) P-C4' energy: -118.315 flat angles C4'-P-C4' energy: -155.849 flat angles P-C4'-P energy: -98.266 tors. eta vs tors. theta energy: -217.189 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2501.344163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.344163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.899304 (E_RNA) where: Base-Base interactions energy: -1782.423 where: short stacking energy: -728.435 Base-Backbone interact. energy: -0.991 local terms energy: -720.484888 where: bonds (distance) C4'-P energy: -121.864 bonds (distance) P-C4' energy: -138.283 flat angles C4'-P-C4' energy: -149.868 flat angles P-C4'-P energy: -94.277 tors. eta vs tors. theta energy: -216.192 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2483.183282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.183282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.341027 (E_RNA) where: Base-Base interactions energy: -1804.492 where: short stacking energy: -739.125 Base-Backbone interact. energy: -1.286 local terms energy: -681.562570 where: bonds (distance) C4'-P energy: -127.852 bonds (distance) P-C4' energy: -120.802 flat angles C4'-P-C4' energy: -146.156 flat angles P-C4'-P energy: -82.215 tors. eta vs tors. theta energy: -204.538 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: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2443.833228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.833228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.785349 (E_RNA) where: Base-Base interactions energy: -1767.145 where: short stacking energy: -717.797 Base-Backbone interact. energy: -3.467 local terms energy: -677.173020 where: bonds (distance) C4'-P energy: -116.271 bonds (distance) P-C4' energy: -123.672 flat angles C4'-P-C4' energy: -135.287 flat angles P-C4'-P energy: -91.226 tors. eta vs tors. theta energy: -210.717 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: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2363.277153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.277153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.753521 (E_RNA) where: Base-Base interactions energy: -1718.715 where: short stacking energy: -689.006 Base-Backbone interact. energy: -2.582 local terms energy: -645.456647 where: bonds (distance) C4'-P energy: -113.046 bonds (distance) P-C4' energy: -104.519 flat angles C4'-P-C4' energy: -141.766 flat angles P-C4'-P energy: -84.298 tors. eta vs tors. theta energy: -201.828 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2287.122721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.122721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.193451 (E_RNA) where: Base-Base interactions energy: -1641.500 where: short stacking energy: -678.608 Base-Backbone interact. energy: -0.431 local terms energy: -650.262535 where: bonds (distance) C4'-P energy: -108.195 bonds (distance) P-C4' energy: -117.550 flat angles C4'-P-C4' energy: -138.730 flat angles P-C4'-P energy: -83.455 tors. eta vs tors. theta energy: -202.333 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: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -2251.348549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.348549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.535386 (E_RNA) where: Base-Base interactions energy: -1653.122 where: short stacking energy: -684.821 Base-Backbone interact. energy: 3.682 local terms energy: -605.095910 where: bonds (distance) C4'-P energy: -108.379 bonds (distance) P-C4' energy: -94.388 flat angles C4'-P-C4' energy: -125.418 flat angles P-C4'-P energy: -86.484 tors. eta vs tors. theta energy: -190.427 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -2210.778292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.778292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.668338 (E_RNA) where: Base-Base interactions energy: -1607.178 where: short stacking energy: -654.430 Base-Backbone interact. energy: -0.650 local terms energy: -606.840865 where: bonds (distance) C4'-P energy: -102.377 bonds (distance) P-C4' energy: -105.497 flat angles C4'-P-C4' energy: -130.831 flat angles P-C4'-P energy: -84.905 tors. eta vs tors. theta energy: -183.230 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: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -2104.035062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.035062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.159266 (E_RNA) where: Base-Base interactions energy: -1532.519 where: short stacking energy: -607.654 Base-Backbone interact. energy: 6.418 local terms energy: -585.058367 where: bonds (distance) C4'-P energy: -89.861 bonds (distance) P-C4' energy: -111.475 flat angles C4'-P-C4' energy: -130.251 flat angles P-C4'-P energy: -75.397 tors. eta vs tors. theta energy: -178.075 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -2083.230778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.230778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.476694 (E_RNA) where: Base-Base interactions energy: -1500.228 where: short stacking energy: -600.486 Base-Backbone interact. energy: -3.131 local terms energy: -589.118027 where: bonds (distance) C4'-P energy: -106.460 bonds (distance) P-C4' energy: -114.628 flat angles C4'-P-C4' energy: -122.755 flat angles P-C4'-P energy: -62.968 tors. eta vs tors. theta energy: -182.307 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2573.221080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.221080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.663011 (E_RNA) where: Base-Base interactions energy: -1857.242 where: short stacking energy: -745.507 Base-Backbone interact. energy: -6.361 local terms energy: -712.060421 where: bonds (distance) C4'-P energy: -136.150 bonds (distance) P-C4' energy: -123.812 flat angles C4'-P-C4' energy: -149.109 flat angles P-C4'-P energy: -92.473 tors. eta vs tors. theta energy: -210.517 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: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2537.242961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.242961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.114464 (E_RNA) where: Base-Base interactions energy: -1805.380 where: short stacking energy: -731.768 Base-Backbone interact. energy: -2.793 local terms energy: -731.942032 where: bonds (distance) C4'-P energy: -120.823 bonds (distance) P-C4' energy: -132.981 flat angles C4'-P-C4' energy: -153.168 flat angles P-C4'-P energy: -109.807 tors. eta vs tors. theta energy: -215.164 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: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2467.666671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.666671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.712118 (E_RNA) where: Base-Base interactions energy: -1778.346 where: short stacking energy: -735.030 Base-Backbone interact. energy: 0.345 local terms energy: -691.710760 where: bonds (distance) C4'-P energy: -116.360 bonds (distance) P-C4' energy: -112.799 flat angles C4'-P-C4' energy: -144.249 flat angles P-C4'-P energy: -108.677 tors. eta vs tors. theta energy: -209.626 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: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2407.142414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.142414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.724509 (E_RNA) where: Base-Base interactions energy: -1754.723 where: short stacking energy: -700.736 Base-Backbone interact. energy: -2.750 local terms energy: -653.251736 where: bonds (distance) C4'-P energy: -109.314 bonds (distance) P-C4' energy: -118.084 flat angles C4'-P-C4' energy: -132.542 flat angles P-C4'-P energy: -93.632 tors. eta vs tors. theta energy: -199.679 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: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2336.707641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.707641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.897604 (E_RNA) where: Base-Base interactions energy: -1703.478 where: short stacking energy: -718.975 Base-Backbone interact. energy: -1.711 local terms energy: -634.708487 where: bonds (distance) C4'-P energy: -85.539 bonds (distance) P-C4' energy: -102.056 flat angles C4'-P-C4' energy: -152.635 flat angles P-C4'-P energy: -88.175 tors. eta vs tors. theta energy: -206.304 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: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2329.075692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.075692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.924864 (E_RNA) where: Base-Base interactions energy: -1663.346 where: short stacking energy: -678.136 Base-Backbone interact. energy: 6.057 local terms energy: -675.635937 where: bonds (distance) C4'-P energy: -111.652 bonds (distance) P-C4' energy: -137.678 flat angles C4'-P-C4' energy: -136.450 flat angles P-C4'-P energy: -90.658 tors. eta vs tors. theta energy: -199.198 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2219.421849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.421849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.067012 (E_RNA) where: Base-Base interactions energy: -1595.593 where: short stacking energy: -639.463 Base-Backbone interact. energy: -0.170 local terms energy: -628.303834 where: bonds (distance) C4'-P energy: -108.848 bonds (distance) P-C4' energy: -120.719 flat angles C4'-P-C4' energy: -122.576 flat angles P-C4'-P energy: -85.341 tors. eta vs tors. theta energy: -190.819 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -2133.482804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.482804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.569766 (E_RNA) where: Base-Base interactions energy: -1534.155 where: short stacking energy: -635.899 Base-Backbone interact. energy: 0.712 local terms energy: -608.126130 where: bonds (distance) C4'-P energy: -111.262 bonds (distance) P-C4' energy: -85.779 flat angles C4'-P-C4' energy: -130.508 flat angles P-C4'-P energy: -96.266 tors. eta vs tors. theta energy: -184.312 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -2122.824305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.824305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.974465 (E_RNA) where: Base-Base interactions energy: -1572.079 where: short stacking energy: -638.371 Base-Backbone interact. energy: -0.654 local terms energy: -554.241112 where: bonds (distance) C4'-P energy: -111.606 bonds (distance) P-C4' energy: -89.135 flat angles C4'-P-C4' energy: -111.918 flat angles P-C4'-P energy: -64.460 tors. eta vs tors. theta energy: -177.122 Dist. restrs. and SS energy: 4.150 (S_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: -2079.805446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.805446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.173734 (E_RNA) where: Base-Base interactions energy: -1526.850 where: short stacking energy: -607.806 Base-Backbone interact. energy: 6.003 local terms energy: -562.327575 where: bonds (distance) C4'-P energy: -77.067 bonds (distance) P-C4' energy: -112.829 flat angles C4'-P-C4' energy: -127.942 flat angles P-C4'-P energy: -59.291 tors. eta vs tors. theta energy: -185.198 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2594.936249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.936249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.648983 (E_RNA) where: Base-Base interactions energy: -1839.034 where: short stacking energy: -760.076 Base-Backbone interact. energy: -0.738 local terms energy: -758.876575 where: bonds (distance) C4'-P energy: -136.915 bonds (distance) P-C4' energy: -137.405 flat angles C4'-P-C4' energy: -149.020 flat angles P-C4'-P energy: -110.815 tors. eta vs tors. theta energy: -224.721 Dist. restrs. and SS energy: 3.713 (S_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: 472 Temperature: 0.950000 Total energy: -2513.744197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.744197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.153773 (E_RNA) where: Base-Base interactions energy: -1779.395 where: short stacking energy: -734.686 Base-Backbone interact. energy: -2.399 local terms energy: -736.359479 where: bonds (distance) C4'-P energy: -138.538 bonds (distance) P-C4' energy: -130.627 flat angles C4'-P-C4' energy: -146.750 flat angles P-C4'-P energy: -100.336 tors. eta vs tors. theta energy: -220.109 Dist. restrs. and SS energy: 4.410 (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: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2472.673994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.673994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.163166 (E_RNA) where: Base-Base interactions energy: -1777.264 where: short stacking energy: -730.605 Base-Backbone interact. energy: -2.264 local terms energy: -694.635953 where: bonds (distance) C4'-P energy: -119.513 bonds (distance) P-C4' energy: -130.510 flat angles C4'-P-C4' energy: -135.070 flat angles P-C4'-P energy: -91.960 tors. eta vs tors. theta energy: -217.583 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2413.921063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.921063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.697773 (E_RNA) where: Base-Base interactions energy: -1747.041 where: short stacking energy: -714.796 Base-Backbone interact. energy: -0.780 local terms energy: -670.877043 where: bonds (distance) C4'-P energy: -124.817 bonds (distance) P-C4' energy: -108.741 flat angles C4'-P-C4' energy: -140.867 flat angles P-C4'-P energy: -90.935 tors. eta vs tors. theta energy: -205.517 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: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2337.420943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.420943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.812583 (E_RNA) where: Base-Base interactions energy: -1675.667 where: short stacking energy: -697.104 Base-Backbone interact. energy: -4.014 local terms energy: -662.131617 where: bonds (distance) C4'-P energy: -123.564 bonds (distance) P-C4' energy: -109.750 flat angles C4'-P-C4' energy: -145.037 flat angles P-C4'-P energy: -85.844 tors. eta vs tors. theta energy: -197.938 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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2331.427669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.427669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.891408 (E_RNA) where: Base-Base interactions energy: -1665.929 where: short stacking energy: -695.451 Base-Backbone interact. energy: -2.205 local terms energy: -666.757730 where: bonds (distance) C4'-P energy: -115.366 bonds (distance) P-C4' energy: -117.812 flat angles C4'-P-C4' energy: -145.233 flat angles P-C4'-P energy: -92.541 tors. eta vs tors. theta energy: -195.805 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: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2196.485866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.485866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.962019 (E_RNA) where: Base-Base interactions energy: -1576.555 where: short stacking energy: -626.318 Base-Backbone interact. energy: -0.020 local terms energy: -632.387227 where: bonds (distance) C4'-P energy: -102.604 bonds (distance) P-C4' energy: -108.808 flat angles C4'-P-C4' energy: -138.223 flat angles P-C4'-P energy: -96.856 tors. eta vs tors. theta energy: -185.897 Dist. restrs. and SS energy: 12.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -2198.569035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.569035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.162761 (E_RNA) where: Base-Base interactions energy: -1588.787 where: short stacking energy: -617.332 Base-Backbone interact. energy: -4.427 local terms energy: -611.948269 where: bonds (distance) C4'-P energy: -109.917 bonds (distance) P-C4' energy: -107.803 flat angles C4'-P-C4' energy: -141.317 flat angles P-C4'-P energy: -82.230 tors. eta vs tors. theta energy: -170.681 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: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -2162.447300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.447300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.378730 (E_RNA) where: Base-Base interactions energy: -1546.448 where: short stacking energy: -636.275 Base-Backbone interact. energy: -0.274 local terms energy: -623.656884 where: bonds (distance) C4'-P energy: -118.823 bonds (distance) P-C4' energy: -108.207 flat angles C4'-P-C4' energy: -124.269 flat angles P-C4'-P energy: -87.479 tors. eta vs tors. theta energy: -184.878 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -2032.889423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.889423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.486101 (E_RNA) where: Base-Base interactions energy: -1498.369 where: short stacking energy: -573.790 Base-Backbone interact. energy: -4.360 local terms energy: -532.757142 where: bonds (distance) C4'-P energy: -86.127 bonds (distance) P-C4' energy: -94.258 flat angles C4'-P-C4' energy: -111.822 flat angles P-C4'-P energy: -71.021 tors. eta vs tors. theta energy: -169.529 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2568.428222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.428222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.407362 (E_RNA) where: Base-Base interactions energy: -1844.955 where: short stacking energy: -746.112 Base-Backbone interact. energy: -3.499 local terms energy: -722.953172 where: bonds (distance) C4'-P energy: -133.040 bonds (distance) P-C4' energy: -129.794 flat angles C4'-P-C4' energy: -147.331 flat angles P-C4'-P energy: -105.161 tors. eta vs tors. theta energy: -207.627 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: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2538.320802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.320802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.654930 (E_RNA) where: Base-Base interactions energy: -1841.962 where: short stacking energy: -745.594 Base-Backbone interact. energy: 3.983 local terms energy: -704.676098 where: bonds (distance) C4'-P energy: -107.304 bonds (distance) P-C4' energy: -135.187 flat angles C4'-P-C4' energy: -148.982 flat angles P-C4'-P energy: -95.285 tors. eta vs tors. theta energy: -217.917 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: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2459.814743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.814743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.810507 (E_RNA) where: Base-Base interactions energy: -1760.707 where: short stacking energy: -744.205 Base-Backbone interact. energy: -3.838 local terms energy: -699.265938 where: bonds (distance) C4'-P energy: -116.307 bonds (distance) P-C4' energy: -127.488 flat angles C4'-P-C4' energy: -149.605 flat angles P-C4'-P energy: -91.876 tors. eta vs tors. theta energy: -213.990 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: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2432.005111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.005111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.712010 (E_RNA) where: Base-Base interactions energy: -1740.172 where: short stacking energy: -713.663 Base-Backbone interact. energy: -3.196 local terms energy: -691.343602 where: bonds (distance) C4'-P energy: -125.206 bonds (distance) P-C4' energy: -129.761 flat angles C4'-P-C4' energy: -147.276 flat angles P-C4'-P energy: -80.343 tors. eta vs tors. theta energy: -208.758 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: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2329.216805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.216805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.639948 (E_RNA) where: Base-Base interactions energy: -1680.325 where: short stacking energy: -693.695 Base-Backbone interact. energy: 0.694 local terms energy: -655.009886 where: bonds (distance) C4'-P energy: -102.916 bonds (distance) P-C4' energy: -118.353 flat angles C4'-P-C4' energy: -141.971 flat angles P-C4'-P energy: -88.525 tors. eta vs tors. theta energy: -203.245 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2249.040544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.040544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.315471 (E_RNA) where: Base-Base interactions energy: -1628.811 where: short stacking energy: -647.433 Base-Backbone interact. energy: 5.235 local terms energy: -630.739169 where: bonds (distance) C4'-P energy: -114.198 bonds (distance) P-C4' energy: -98.824 flat angles C4'-P-C4' energy: -135.859 flat angles P-C4'-P energy: -93.965 tors. eta vs tors. theta energy: -187.893 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2260.955388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.955388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.330204 (E_RNA) where: Base-Base interactions energy: -1644.735 where: short stacking energy: -674.199 Base-Backbone interact. energy: 4.384 local terms energy: -622.978774 where: bonds (distance) C4'-P energy: -104.988 bonds (distance) P-C4' energy: -104.050 flat angles C4'-P-C4' energy: -127.371 flat angles P-C4'-P energy: -84.605 tors. eta vs tors. theta energy: -201.965 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -2225.992561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.992561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.610881 (E_RNA) where: Base-Base interactions energy: -1642.757 where: short stacking energy: -635.222 Base-Backbone interact. energy: 11.913 local terms energy: -598.766589 where: bonds (distance) C4'-P energy: -103.131 bonds (distance) P-C4' energy: -107.340 flat angles C4'-P-C4' energy: -122.614 flat angles P-C4'-P energy: -84.886 tors. eta vs tors. theta energy: -180.796 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: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -2091.498198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.498198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.729712 (E_RNA) where: Base-Base interactions energy: -1520.622 where: short stacking energy: -612.118 Base-Backbone interact. energy: 4.325 local terms energy: -580.432699 where: bonds (distance) C4'-P energy: -78.153 bonds (distance) P-C4' energy: -113.169 flat angles C4'-P-C4' energy: -125.937 flat angles P-C4'-P energy: -77.487 tors. eta vs tors. theta energy: -185.687 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -2035.315265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.315265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.314574 (E_RNA) where: Base-Base interactions energy: -1487.066 where: short stacking energy: -600.110 Base-Backbone interact. energy: 3.204 local terms energy: -560.452998 where: bonds (distance) C4'-P energy: -110.878 bonds (distance) P-C4' energy: -78.288 flat angles C4'-P-C4' energy: -121.494 flat angles P-C4'-P energy: -74.091 tors. eta vs tors. theta energy: -175.703 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2584.069514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.069514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.269420 (E_RNA) where: Base-Base interactions energy: -1862.423 where: short stacking energy: -756.567 Base-Backbone interact. energy: 2.306 local terms energy: -728.151631 where: bonds (distance) C4'-P energy: -118.095 bonds (distance) P-C4' energy: -135.986 flat angles C4'-P-C4' energy: -144.992 flat angles P-C4'-P energy: -107.140 tors. eta vs tors. theta energy: -221.938 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2532.022986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.022986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.336318 (E_RNA) where: Base-Base interactions energy: -1806.230 where: short stacking energy: -742.554 Base-Backbone interact. energy: -0.085 local terms energy: -728.021759 where: bonds (distance) C4'-P energy: -128.976 bonds (distance) P-C4' energy: -129.927 flat angles C4'-P-C4' energy: -153.050 flat angles P-C4'-P energy: -91.188 tors. eta vs tors. theta energy: -224.880 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: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2461.449281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.449281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.631686 (E_RNA) where: Base-Base interactions energy: -1732.544 where: short stacking energy: -714.509 Base-Backbone interact. energy: -0.697 local terms energy: -731.390865 where: bonds (distance) C4'-P energy: -130.907 bonds (distance) P-C4' energy: -134.503 flat angles C4'-P-C4' energy: -152.326 flat angles P-C4'-P energy: -95.635 tors. eta vs tors. theta energy: -218.021 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2460.214146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.214146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.029439 (E_RNA) where: Base-Base interactions energy: -1754.025 where: short stacking energy: -727.655 Base-Backbone interact. energy: -1.680 local terms energy: -707.324226 where: bonds (distance) C4'-P energy: -120.071 bonds (distance) P-C4' energy: -125.096 flat angles C4'-P-C4' energy: -148.566 flat angles P-C4'-P energy: -99.335 tors. eta vs tors. theta energy: -214.256 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2375.690603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.690603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.680042 (E_RNA) where: Base-Base interactions energy: -1706.798 where: short stacking energy: -717.440 Base-Backbone interact. energy: 2.056 local terms energy: -672.938266 where: bonds (distance) C4'-P energy: -105.720 bonds (distance) P-C4' energy: -111.227 flat angles C4'-P-C4' energy: -148.201 flat angles P-C4'-P energy: -99.535 tors. eta vs tors. theta energy: -208.255 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2238.004061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.004061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.806137 (E_RNA) where: Base-Base interactions energy: -1602.498 where: short stacking energy: -663.767 Base-Backbone interact. energy: -0.868 local terms energy: -643.440363 where: bonds (distance) C4'-P energy: -102.779 bonds (distance) P-C4' energy: -125.129 flat angles C4'-P-C4' energy: -127.481 flat angles P-C4'-P energy: -93.608 tors. eta vs tors. theta energy: -194.443 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2251.382508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.382508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.111419 (E_RNA) where: Base-Base interactions energy: -1644.798 where: short stacking energy: -676.745 Base-Backbone interact. energy: 0.441 local terms energy: -609.754135 where: bonds (distance) C4'-P energy: -105.208 bonds (distance) P-C4' energy: -117.513 flat angles C4'-P-C4' energy: -118.115 flat angles P-C4'-P energy: -83.174 tors. eta vs tors. theta energy: -185.744 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -2134.077485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.077485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.824372 (E_RNA) where: Base-Base interactions energy: -1518.964 where: short stacking energy: -623.002 Base-Backbone interact. energy: 2.035 local terms energy: -623.895664 where: bonds (distance) C4'-P energy: -106.464 bonds (distance) P-C4' energy: -124.088 flat angles C4'-P-C4' energy: -132.760 flat angles P-C4'-P energy: -81.037 tors. eta vs tors. theta energy: -179.547 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: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -2111.151886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.151886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.000537 (E_RNA) where: Base-Base interactions energy: -1526.997 where: short stacking energy: -604.520 Base-Backbone interact. energy: -5.064 local terms energy: -585.939003 where: bonds (distance) C4'-P energy: -98.308 bonds (distance) P-C4' energy: -111.716 flat angles C4'-P-C4' energy: -119.473 flat angles P-C4'-P energy: -77.550 tors. eta vs tors. theta energy: -178.891 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -2076.966328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.966328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.057411 (E_RNA) where: Base-Base interactions energy: -1520.220 where: short stacking energy: -629.425 Base-Backbone interact. energy: 2.997 local terms energy: -565.834730 where: bonds (distance) C4'-P energy: -100.881 bonds (distance) P-C4' energy: -106.497 flat angles C4'-P-C4' energy: -107.538 flat angles P-C4'-P energy: -70.317 tors. eta vs tors. theta energy: -180.603 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2558.293492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.293492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.785759 (E_RNA) where: Base-Base interactions energy: -1853.202 where: short stacking energy: -749.980 Base-Backbone interact. energy: -3.399 local terms energy: -706.185045 where: bonds (distance) C4'-P energy: -135.290 bonds (distance) P-C4' energy: -121.295 flat angles C4'-P-C4' energy: -137.298 flat angles P-C4'-P energy: -93.898 tors. eta vs tors. theta energy: -218.404 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: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2554.838897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.838897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.163683 (E_RNA) where: Base-Base interactions energy: -1831.364 where: short stacking energy: -752.308 Base-Backbone interact. energy: -2.887 local terms energy: -721.912702 where: bonds (distance) C4'-P energy: -125.550 bonds (distance) P-C4' energy: -136.188 flat angles C4'-P-C4' energy: -142.252 flat angles P-C4'-P energy: -96.147 tors. eta vs tors. theta energy: -221.776 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2459.835369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.835369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.568050 (E_RNA) where: Base-Base interactions energy: -1742.102 where: short stacking energy: -715.727 Base-Backbone interact. energy: -2.535 local terms energy: -719.931278 where: bonds (distance) C4'-P energy: -119.724 bonds (distance) P-C4' energy: -130.796 flat angles C4'-P-C4' energy: -148.011 flat angles P-C4'-P energy: -102.669 tors. eta vs tors. theta energy: -218.731 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2422.750564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.750564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.534303 (E_RNA) where: Base-Base interactions energy: -1744.711 where: short stacking energy: -726.560 Base-Backbone interact. energy: 0.701 local terms energy: -681.524825 where: bonds (distance) C4'-P energy: -113.052 bonds (distance) P-C4' energy: -113.340 flat angles C4'-P-C4' energy: -146.914 flat angles P-C4'-P energy: -105.000 tors. eta vs tors. theta energy: -203.218 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: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2350.817647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.817647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.148629 (E_RNA) where: Base-Base interactions energy: -1662.398 where: short stacking energy: -700.559 Base-Backbone interact. energy: -0.539 local terms energy: -691.211558 where: bonds (distance) C4'-P energy: -129.269 bonds (distance) P-C4' energy: -123.672 flat angles C4'-P-C4' energy: -143.590 flat angles P-C4'-P energy: -88.972 tors. eta vs tors. theta energy: -205.708 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: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -2263.443471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.443471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.776324 (E_RNA) where: Base-Base interactions energy: -1611.061 where: short stacking energy: -668.482 Base-Backbone interact. energy: 0.577 local terms energy: -658.292377 where: bonds (distance) C4'-P energy: -102.663 bonds (distance) P-C4' energy: -131.181 flat angles C4'-P-C4' energy: -150.909 flat angles P-C4'-P energy: -69.240 tors. eta vs tors. theta energy: -204.300 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -2229.265590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.265590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.440791 (E_RNA) where: Base-Base interactions energy: -1632.863 where: short stacking energy: -653.116 Base-Backbone interact. energy: 1.557 local terms energy: -601.135246 where: bonds (distance) C4'-P energy: -78.237 bonds (distance) P-C4' energy: -109.170 flat angles C4'-P-C4' energy: -142.784 flat angles P-C4'-P energy: -70.610 tors. eta vs tors. theta energy: -200.334 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -2163.435260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.435260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.004457 (E_RNA) where: Base-Base interactions energy: -1569.460 where: short stacking energy: -625.422 Base-Backbone interact. energy: 0.457 local terms energy: -597.000884 where: bonds (distance) C4'-P energy: -103.340 bonds (distance) P-C4' energy: -101.286 flat angles C4'-P-C4' energy: -130.565 flat angles P-C4'-P energy: -81.984 tors. eta vs tors. theta energy: -179.826 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -2100.389327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.389327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.717121 (E_RNA) where: Base-Base interactions energy: -1521.405 where: short stacking energy: -621.506 Base-Backbone interact. energy: -2.713 local terms energy: -580.599955 where: bonds (distance) C4'-P energy: -92.294 bonds (distance) P-C4' energy: -99.029 flat angles C4'-P-C4' energy: -121.736 flat angles P-C4'-P energy: -80.595 tors. eta vs tors. theta energy: -186.947 Dist. restrs. and SS energy: 4.328 (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: 475 Temperature: 1.350000 Total energy: -2087.460656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.460656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.084371 (E_RNA) where: Base-Base interactions energy: -1536.127 where: short stacking energy: -624.983 Base-Backbone interact. energy: 5.080 local terms energy: -560.036964 where: bonds (distance) C4'-P energy: -93.947 bonds (distance) P-C4' energy: -88.833 flat angles C4'-P-C4' energy: -134.415 flat angles P-C4'-P energy: -73.234 tors. eta vs tors. theta energy: -169.608 Dist. restrs. and SS energy: 3.624 (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: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2562.121778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.121778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.437802 (E_RNA) where: Base-Base interactions energy: -1804.684 where: short stacking energy: -759.738 Base-Backbone interact. energy: -2.466 local terms energy: -758.287260 where: bonds (distance) C4'-P energy: -137.653 bonds (distance) P-C4' energy: -137.613 flat angles C4'-P-C4' energy: -152.691 flat angles P-C4'-P energy: -107.349 tors. eta vs tors. theta energy: -222.982 Dist. restrs. and SS energy: 3.316 (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: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2516.390750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.390750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.043851 (E_RNA) where: Base-Base interactions energy: -1782.624 where: short stacking energy: -734.627 Base-Backbone interact. energy: 0.982 local terms energy: -739.401833 where: bonds (distance) C4'-P energy: -133.351 bonds (distance) P-C4' energy: -128.404 flat angles C4'-P-C4' energy: -147.246 flat angles P-C4'-P energy: -108.714 tors. eta vs tors. theta energy: -221.687 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2491.111502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.111502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.597042 (E_RNA) where: Base-Base interactions energy: -1795.020 where: short stacking energy: -734.294 Base-Backbone interact. energy: -2.134 local terms energy: -696.443280 where: bonds (distance) C4'-P energy: -107.640 bonds (distance) P-C4' energy: -134.922 flat angles C4'-P-C4' energy: -147.657 flat angles P-C4'-P energy: -92.742 tors. eta vs tors. theta energy: -213.482 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2413.925611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.925611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.880505 (E_RNA) where: Base-Base interactions energy: -1736.881 where: short stacking energy: -723.916 Base-Backbone interact. energy: -1.674 local terms energy: -678.324936 where: bonds (distance) C4'-P energy: -102.996 bonds (distance) P-C4' energy: -130.258 flat angles C4'-P-C4' energy: -145.189 flat angles P-C4'-P energy: -84.879 tors. eta vs tors. theta energy: -215.004 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: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2356.803915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.803915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.417097 (E_RNA) where: Base-Base interactions energy: -1735.375 where: short stacking energy: -722.856 Base-Backbone interact. energy: -0.700 local terms energy: -624.342393 where: bonds (distance) C4'-P energy: -76.623 bonds (distance) P-C4' energy: -116.459 flat angles C4'-P-C4' energy: -138.701 flat angles P-C4'-P energy: -89.028 tors. eta vs tors. theta energy: -203.532 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: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2274.298657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.298657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.600888 (E_RNA) where: Base-Base interactions energy: -1657.846 where: short stacking energy: -665.986 Base-Backbone interact. energy: -2.495 local terms energy: -618.259576 where: bonds (distance) C4'-P energy: -106.896 bonds (distance) P-C4' energy: -118.495 flat angles C4'-P-C4' energy: -124.903 flat angles P-C4'-P energy: -79.765 tors. eta vs tors. theta energy: -188.201 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: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2268.306902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.306902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.378139 (E_RNA) where: Base-Base interactions energy: -1625.132 where: short stacking energy: -669.613 Base-Backbone interact. energy: -2.438 local terms energy: -645.808259 where: bonds (distance) C4'-P energy: -116.234 bonds (distance) P-C4' energy: -105.206 flat angles C4'-P-C4' energy: -131.252 flat angles P-C4'-P energy: -96.845 tors. eta vs tors. theta energy: -196.271 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -2191.626031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.626031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.593825 (E_RNA) where: Base-Base interactions energy: -1580.113 where: short stacking energy: -640.402 Base-Backbone interact. energy: -3.392 local terms energy: -613.089127 where: bonds (distance) C4'-P energy: -97.531 bonds (distance) P-C4' energy: -100.173 flat angles C4'-P-C4' energy: -132.250 flat angles P-C4'-P energy: -92.318 tors. eta vs tors. theta energy: -190.816 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -2117.554429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.554429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.033627 (E_RNA) where: Base-Base interactions energy: -1547.606 where: short stacking energy: -638.750 Base-Backbone interact. energy: -1.793 local terms energy: -573.634311 where: bonds (distance) C4'-P energy: -96.455 bonds (distance) P-C4' energy: -85.932 flat angles C4'-P-C4' energy: -124.157 flat angles P-C4'-P energy: -74.762 tors. eta vs tors. theta energy: -192.329 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -2067.810618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.810618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.135933 (E_RNA) where: Base-Base interactions energy: -1541.375 where: short stacking energy: -626.704 Base-Backbone interact. energy: -0.984 local terms energy: -534.776662 where: bonds (distance) C4'-P energy: -91.091 bonds (distance) P-C4' energy: -85.118 flat angles C4'-P-C4' energy: -113.292 flat angles P-C4'-P energy: -65.066 tors. eta vs tors. theta energy: -180.210 Dist. restrs. and SS energy: 9.325 (S_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: 477 Temperature: 0.900000 Total energy: -2584.589852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.589852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.070641 (E_RNA) where: Base-Base interactions energy: -1832.870 where: short stacking energy: -752.520 Base-Backbone interact. energy: -2.197 local terms energy: -752.004131 where: bonds (distance) C4'-P energy: -134.492 bonds (distance) P-C4' energy: -133.501 flat angles C4'-P-C4' energy: -149.606 flat angles P-C4'-P energy: -114.224 tors. eta vs tors. theta energy: -220.182 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: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2513.501615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.501615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.584971 (E_RNA) where: Base-Base interactions energy: -1816.450 where: short stacking energy: -736.578 Base-Backbone interact. energy: -3.093 local terms energy: -697.042071 where: bonds (distance) C4'-P energy: -124.311 bonds (distance) P-C4' energy: -120.161 flat angles C4'-P-C4' energy: -148.342 flat angles P-C4'-P energy: -93.043 tors. eta vs tors. theta energy: -211.185 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: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2444.984559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.984559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.278105 (E_RNA) where: Base-Base interactions energy: -1759.890 where: short stacking energy: -726.491 Base-Backbone interact. energy: -3.383 local terms energy: -688.004701 where: bonds (distance) C4'-P energy: -129.363 bonds (distance) P-C4' energy: -117.701 flat angles C4'-P-C4' energy: -136.942 flat angles P-C4'-P energy: -97.025 tors. eta vs tors. theta energy: -206.972 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2410.707415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.707415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.474343 (E_RNA) where: Base-Base interactions energy: -1744.079 where: short stacking energy: -710.209 Base-Backbone interact. energy: -4.176 local terms energy: -664.220079 where: bonds (distance) C4'-P energy: -102.505 bonds (distance) P-C4' energy: -110.194 flat angles C4'-P-C4' energy: -146.007 flat angles P-C4'-P energy: -104.401 tors. eta vs tors. theta energy: -201.113 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2374.527827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.527827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.371886 (E_RNA) where: Base-Base interactions energy: -1710.094 where: short stacking energy: -695.370 Base-Backbone interact. energy: 1.586 local terms energy: -669.863324 where: bonds (distance) C4'-P energy: -115.309 bonds (distance) P-C4' energy: -106.177 flat angles C4'-P-C4' energy: -151.653 flat angles P-C4'-P energy: -90.795 tors. eta vs tors. theta energy: -205.929 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: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -2338.854430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.854430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.731875 (E_RNA) where: Base-Base interactions energy: -1709.711 where: short stacking energy: -691.466 Base-Backbone interact. energy: -1.791 local terms energy: -630.230301 where: bonds (distance) C4'-P energy: -94.825 bonds (distance) P-C4' energy: -103.560 flat angles C4'-P-C4' energy: -136.314 flat angles P-C4'-P energy: -84.988 tors. eta vs tors. theta energy: -210.543 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2225.401633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.401633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.930682 (E_RNA) where: Base-Base interactions energy: -1627.419 where: short stacking energy: -662.753 Base-Backbone interact. energy: 0.940 local terms energy: -602.451872 where: bonds (distance) C4'-P energy: -80.456 bonds (distance) P-C4' energy: -107.642 flat angles C4'-P-C4' energy: -144.290 flat angles P-C4'-P energy: -78.734 tors. eta vs tors. theta energy: -191.330 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -2148.138924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.138924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.679546 (E_RNA) where: Base-Base interactions energy: -1559.097 where: short stacking energy: -614.275 Base-Backbone interact. energy: -2.355 local terms energy: -592.226635 where: bonds (distance) C4'-P energy: -95.198 bonds (distance) P-C4' energy: -109.275 flat angles C4'-P-C4' energy: -122.307 flat angles P-C4'-P energy: -86.694 tors. eta vs tors. theta energy: -178.752 Dist. restrs. and SS energy: 5.541 (S_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: -2108.213729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.213729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.310504 (E_RNA) where: Base-Base interactions energy: -1546.961 where: short stacking energy: -615.854 Base-Backbone interact. energy: -0.471 local terms energy: -565.879124 where: bonds (distance) C4'-P energy: -88.996 bonds (distance) P-C4' energy: -96.873 flat angles C4'-P-C4' energy: -120.527 flat angles P-C4'-P energy: -83.427 tors. eta vs tors. theta energy: -176.057 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -2085.167116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.167116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.837001 (E_RNA) where: Base-Base interactions energy: -1542.463 where: short stacking energy: -610.231 Base-Backbone interact. energy: -1.936 local terms energy: -548.437955 where: bonds (distance) C4'-P energy: -85.988 bonds (distance) P-C4' energy: -100.107 flat angles C4'-P-C4' energy: -114.948 flat angles P-C4'-P energy: -69.093 tors. eta vs tors. theta energy: -178.303 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2544.090747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.090747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.000456 (E_RNA) where: Base-Base interactions energy: -1815.437 where: short stacking energy: -741.839 Base-Backbone interact. energy: -1.512 local terms energy: -730.051722 where: bonds (distance) C4'-P energy: -118.082 bonds (distance) P-C4' energy: -146.027 flat angles C4'-P-C4' energy: -144.245 flat angles P-C4'-P energy: -100.461 tors. eta vs tors. theta energy: -221.237 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: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2523.943598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.943598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.624561 (E_RNA) where: Base-Base interactions energy: -1791.646 where: short stacking energy: -705.405 Base-Backbone interact. energy: -4.453 local terms energy: -729.525847 where: bonds (distance) C4'-P energy: -123.569 bonds (distance) P-C4' energy: -126.343 flat angles C4'-P-C4' energy: -160.808 flat angles P-C4'-P energy: -106.461 tors. eta vs tors. theta energy: -212.346 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2477.079075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.079075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.615177 (E_RNA) where: Base-Base interactions energy: -1754.404 where: short stacking energy: -733.656 Base-Backbone interact. energy: -1.420 local terms energy: -723.791265 where: bonds (distance) C4'-P energy: -133.241 bonds (distance) P-C4' energy: -128.499 flat angles C4'-P-C4' energy: -150.209 flat angles P-C4'-P energy: -103.159 tors. eta vs tors. theta energy: -208.684 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2458.095042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.095042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.576064 (E_RNA) where: Base-Base interactions energy: -1763.788 where: short stacking energy: -717.445 Base-Backbone interact. energy: -3.341 local terms energy: -693.446391 where: bonds (distance) C4'-P energy: -108.960 bonds (distance) P-C4' energy: -115.126 flat angles C4'-P-C4' energy: -152.432 flat angles P-C4'-P energy: -107.349 tors. eta vs tors. theta energy: -209.579 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2360.775348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.775348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.368416 (E_RNA) where: Base-Base interactions energy: -1685.410 where: short stacking energy: -687.919 Base-Backbone interact. energy: -1.840 local terms energy: -676.118944 where: bonds (distance) C4'-P energy: -123.976 bonds (distance) P-C4' energy: -112.352 flat angles C4'-P-C4' energy: -143.331 flat angles P-C4'-P energy: -103.537 tors. eta vs tors. theta energy: -192.923 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2336.936039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.936039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.001588 (E_RNA) where: Base-Base interactions energy: -1676.705 where: short stacking energy: -702.282 Base-Backbone interact. energy: -2.338 local terms energy: -663.958690 where: bonds (distance) C4'-P energy: -122.593 bonds (distance) P-C4' energy: -100.062 flat angles C4'-P-C4' energy: -136.365 flat angles P-C4'-P energy: -94.795 tors. eta vs tors. theta energy: -210.143 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2229.030176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.030176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.196475 (E_RNA) where: Base-Base interactions energy: -1611.521 where: short stacking energy: -658.149 Base-Backbone interact. energy: -1.746 local terms energy: -619.930168 where: bonds (distance) C4'-P energy: -104.359 bonds (distance) P-C4' energy: -106.315 flat angles C4'-P-C4' energy: -136.664 flat angles P-C4'-P energy: -74.821 tors. eta vs tors. theta energy: -197.771 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: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -2193.229125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.229125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.516923 (E_RNA) where: Base-Base interactions energy: -1582.921 where: short stacking energy: -661.620 Base-Backbone interact. energy: 1.481 local terms energy: -618.076886 where: bonds (distance) C4'-P energy: -91.605 bonds (distance) P-C4' energy: -119.364 flat angles C4'-P-C4' energy: -127.169 flat angles P-C4'-P energy: -83.643 tors. eta vs tors. theta energy: -196.295 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -2063.461122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.461122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.405047 (E_RNA) where: Base-Base interactions energy: -1479.229 where: short stacking energy: -575.641 Base-Backbone interact. energy: -1.776 local terms energy: -587.399808 where: bonds (distance) C4'-P energy: -108.375 bonds (distance) P-C4' energy: -95.859 flat angles C4'-P-C4' energy: -112.911 flat angles P-C4'-P energy: -91.897 tors. eta vs tors. theta energy: -178.358 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -2043.636129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.636129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.843393 (E_RNA) where: Base-Base interactions energy: -1488.779 where: short stacking energy: -581.628 Base-Backbone interact. energy: -1.265 local terms energy: -565.799153 where: bonds (distance) C4'-P energy: -85.726 bonds (distance) P-C4' energy: -114.312 flat angles C4'-P-C4' energy: -110.139 flat angles P-C4'-P energy: -73.499 tors. eta vs tors. theta energy: -182.123 Dist. restrs. and SS energy: 12.207 (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: 479 Temperature: 0.900000 Total energy: -2574.656747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.656747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.670019 (E_RNA) where: Base-Base interactions energy: -1825.145 where: short stacking energy: -742.915 Base-Backbone interact. energy: -1.396 local terms energy: -752.129242 where: bonds (distance) C4'-P energy: -142.080 bonds (distance) P-C4' energy: -125.423 flat angles C4'-P-C4' energy: -150.789 flat angles P-C4'-P energy: -113.513 tors. eta vs tors. theta energy: -220.324 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2531.479833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.479833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.675135 (E_RNA) where: Base-Base interactions energy: -1810.760 where: short stacking energy: -765.908 Base-Backbone interact. energy: 0.655 local terms energy: -724.570642 where: bonds (distance) C4'-P energy: -113.469 bonds (distance) P-C4' energy: -136.622 flat angles C4'-P-C4' energy: -150.855 flat angles P-C4'-P energy: -101.442 tors. eta vs tors. theta energy: -222.183 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: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2456.620911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.620911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.444312 (E_RNA) where: Base-Base interactions energy: -1754.192 where: short stacking energy: -727.501 Base-Backbone interact. energy: -0.895 local terms energy: -703.356589 where: bonds (distance) C4'-P energy: -125.293 bonds (distance) P-C4' energy: -127.027 flat angles C4'-P-C4' energy: -148.598 flat angles P-C4'-P energy: -93.380 tors. eta vs tors. theta energy: -209.058 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2422.576616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.576616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.479997 (E_RNA) where: Base-Base interactions energy: -1753.297 where: short stacking energy: -693.481 Base-Backbone interact. energy: -2.043 local terms energy: -671.140535 where: bonds (distance) C4'-P energy: -107.333 bonds (distance) P-C4' energy: -129.328 flat angles C4'-P-C4' energy: -143.867 flat angles P-C4'-P energy: -100.618 tors. eta vs tors. theta energy: -189.993 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: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2370.404366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.404366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.422782 (E_RNA) where: Base-Base interactions energy: -1678.850 where: short stacking energy: -687.376 Base-Backbone interact. energy: -0.797 local terms energy: -695.776227 where: bonds (distance) C4'-P energy: -108.441 bonds (distance) P-C4' energy: -134.054 flat angles C4'-P-C4' energy: -154.013 flat angles P-C4'-P energy: -89.184 tors. eta vs tors. theta energy: -210.083 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2307.802974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.802974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.414447 (E_RNA) where: Base-Base interactions energy: -1639.672 where: short stacking energy: -671.746 Base-Backbone interact. energy: -2.622 local terms energy: -669.121362 where: bonds (distance) C4'-P energy: -121.322 bonds (distance) P-C4' energy: -117.888 flat angles C4'-P-C4' energy: -139.245 flat angles P-C4'-P energy: -92.757 tors. eta vs tors. theta energy: -197.909 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: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2235.598731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.598731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.686381 (E_RNA) where: Base-Base interactions energy: -1603.662 where: short stacking energy: -631.188 Base-Backbone interact. energy: -1.292 local terms energy: -633.731936 where: bonds (distance) C4'-P energy: -118.826 bonds (distance) P-C4' energy: -107.984 flat angles C4'-P-C4' energy: -141.812 flat angles P-C4'-P energy: -84.687 tors. eta vs tors. theta energy: -180.422 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: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -2199.986674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.986674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.519908 (E_RNA) where: Base-Base interactions energy: -1626.409 where: short stacking energy: -670.330 Base-Backbone interact. energy: -0.943 local terms energy: -583.167285 where: bonds (distance) C4'-P energy: -90.831 bonds (distance) P-C4' energy: -100.669 flat angles C4'-P-C4' energy: -138.081 flat angles P-C4'-P energy: -66.163 tors. eta vs tors. theta energy: -187.424 Dist. restrs. and SS energy: 10.533 (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: -2071.915877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.915877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.391248 (E_RNA) where: Base-Base interactions energy: -1522.854 where: short stacking energy: -604.199 Base-Backbone interact. energy: -0.399 local terms energy: -554.137475 where: bonds (distance) C4'-P energy: -105.920 bonds (distance) P-C4' energy: -102.409 flat angles C4'-P-C4' energy: -119.841 flat angles P-C4'-P energy: -59.272 tors. eta vs tors. theta energy: -166.696 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -2062.495151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.495151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.980317 (E_RNA) where: Base-Base interactions energy: -1483.457 where: short stacking energy: -627.260 Base-Backbone interact. energy: 1.405 local terms energy: -590.927766 where: bonds (distance) C4'-P energy: -97.313 bonds (distance) P-C4' energy: -96.162 flat angles C4'-P-C4' energy: -136.840 flat angles P-C4'-P energy: -87.872 tors. eta vs tors. theta energy: -172.741 Dist. restrs. and SS energy: 10.485 (S_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: 480 Temperature: 0.900000 Total energy: -2568.709561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.709561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.397726 (E_RNA) where: Base-Base interactions energy: -1847.252 where: short stacking energy: -751.921 Base-Backbone interact. energy: -2.372 local terms energy: -721.773476 where: bonds (distance) C4'-P energy: -135.018 bonds (distance) P-C4' energy: -116.602 flat angles C4'-P-C4' energy: -150.701 flat angles P-C4'-P energy: -98.391 tors. eta vs tors. theta energy: -221.062 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: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2518.043407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.043407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.693997 (E_RNA) where: Base-Base interactions energy: -1811.823 where: short stacking energy: -733.163 Base-Backbone interact. energy: -3.525 local terms energy: -705.346713 where: bonds (distance) C4'-P energy: -115.009 bonds (distance) P-C4' energy: -128.627 flat angles C4'-P-C4' energy: -141.046 flat angles P-C4'-P energy: -106.161 tors. eta vs tors. theta energy: -214.503 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2458.910314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.910314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.033717 (E_RNA) where: Base-Base interactions energy: -1782.590 where: short stacking energy: -739.989 Base-Backbone interact. energy: -3.171 local terms energy: -676.273224 where: bonds (distance) C4'-P energy: -112.443 bonds (distance) P-C4' energy: -113.498 flat angles C4'-P-C4' energy: -140.119 flat angles P-C4'-P energy: -101.382 tors. eta vs tors. theta energy: -208.831 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: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2424.544529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.544529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.194355 (E_RNA) where: Base-Base interactions energy: -1746.456 where: short stacking energy: -713.405 Base-Backbone interact. energy: -1.541 local terms energy: -679.197297 where: bonds (distance) C4'-P energy: -126.680 bonds (distance) P-C4' energy: -110.532 flat angles C4'-P-C4' energy: -147.218 flat angles P-C4'-P energy: -91.972 tors. eta vs tors. theta energy: -202.794 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: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2351.032549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.032549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.721614 (E_RNA) where: Base-Base interactions energy: -1714.798 where: short stacking energy: -690.453 Base-Backbone interact. energy: 1.207 local terms energy: -642.130885 where: bonds (distance) C4'-P energy: -100.302 bonds (distance) P-C4' energy: -117.172 flat angles C4'-P-C4' energy: -133.034 flat angles P-C4'-P energy: -91.825 tors. eta vs tors. theta energy: -199.797 Dist. restrs. and SS energy: 4.689 (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: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2285.329087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.329087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.186154 (E_RNA) where: Base-Base interactions energy: -1641.450 where: short stacking energy: -663.978 Base-Backbone interact. energy: -2.370 local terms energy: -644.366499 where: bonds (distance) C4'-P energy: -107.209 bonds (distance) P-C4' energy: -121.936 flat angles C4'-P-C4' energy: -133.652 flat angles P-C4'-P energy: -89.296 tors. eta vs tors. theta energy: -192.274 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2229.281743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.281743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.856770 (E_RNA) where: Base-Base interactions energy: -1600.403 where: short stacking energy: -654.472 Base-Backbone interact. energy: 1.787 local terms energy: -634.240971 where: bonds (distance) C4'-P energy: -114.561 bonds (distance) P-C4' energy: -118.253 flat angles C4'-P-C4' energy: -132.459 flat angles P-C4'-P energy: -76.021 tors. eta vs tors. theta energy: -192.947 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -2206.845996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.845996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.644316 (E_RNA) where: Base-Base interactions energy: -1588.371 where: short stacking energy: -657.329 Base-Backbone interact. energy: -1.823 local terms energy: -622.450049 where: bonds (distance) C4'-P energy: -104.617 bonds (distance) P-C4' energy: -103.227 flat angles C4'-P-C4' energy: -131.872 flat angles P-C4'-P energy: -88.923 tors. eta vs tors. theta energy: -193.810 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -2123.525469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.525469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.738709 (E_RNA) where: Base-Base interactions energy: -1549.046 where: short stacking energy: -654.652 Base-Backbone interact. energy: -2.706 local terms energy: -588.986438 where: bonds (distance) C4'-P energy: -98.118 bonds (distance) P-C4' energy: -92.033 flat angles C4'-P-C4' energy: -132.784 flat angles P-C4'-P energy: -85.308 tors. eta vs tors. theta energy: -180.743 Dist. restrs. and SS energy: 17.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -2042.812931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.812931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.570680 (E_RNA) where: Base-Base interactions energy: -1474.174 where: short stacking energy: -600.695 Base-Backbone interact. energy: 1.918 local terms energy: -579.315533 where: bonds (distance) C4'-P energy: -101.115 bonds (distance) P-C4' energy: -113.229 flat angles C4'-P-C4' energy: -120.908 flat angles P-C4'-P energy: -67.377 tors. eta vs tors. theta energy: -176.687 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2566.587204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.587204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.034819 (E_RNA) where: Base-Base interactions energy: -1851.655 where: short stacking energy: -762.364 Base-Backbone interact. energy: -2.818 local terms energy: -715.561483 where: bonds (distance) C4'-P energy: -120.438 bonds (distance) P-C4' energy: -130.232 flat angles C4'-P-C4' energy: -151.855 flat angles P-C4'-P energy: -92.161 tors. eta vs tors. theta energy: -220.874 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: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2525.497620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.497620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.490792 (E_RNA) where: Base-Base interactions energy: -1816.383 where: short stacking energy: -737.562 Base-Backbone interact. energy: -2.452 local terms energy: -708.655811 where: bonds (distance) C4'-P energy: -115.609 bonds (distance) P-C4' energy: -133.129 flat angles C4'-P-C4' energy: -144.607 flat angles P-C4'-P energy: -99.922 tors. eta vs tors. theta energy: -215.389 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: 481 Temperature: 1.000000 Total energy: -2471.710137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.710137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.343437 (E_RNA) where: Base-Base interactions energy: -1775.404 where: short stacking energy: -724.132 Base-Backbone interact. energy: -1.282 local terms energy: -698.657356 where: bonds (distance) C4'-P energy: -98.638 bonds (distance) P-C4' energy: -130.866 flat angles C4'-P-C4' energy: -158.638 flat angles P-C4'-P energy: -105.819 tors. eta vs tors. theta energy: -204.697 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: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2398.844821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.844821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.104877 (E_RNA) where: Base-Base interactions energy: -1715.201 where: short stacking energy: -681.906 Base-Backbone interact. energy: -1.814 local terms energy: -686.090016 where: bonds (distance) C4'-P energy: -117.262 bonds (distance) P-C4' energy: -131.575 flat angles C4'-P-C4' energy: -135.932 flat angles P-C4'-P energy: -100.619 tors. eta vs tors. theta energy: -200.701 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: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2359.613713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.613713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.980949 (E_RNA) where: Base-Base interactions energy: -1682.553 where: short stacking energy: -690.371 Base-Backbone interact. energy: -3.005 local terms energy: -679.422394 where: bonds (distance) C4'-P energy: -118.971 bonds (distance) P-C4' energy: -115.418 flat angles C4'-P-C4' energy: -152.123 flat angles P-C4'-P energy: -91.102 tors. eta vs tors. theta energy: -201.809 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2271.901578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.901578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.774342 (E_RNA) where: Base-Base interactions energy: -1644.241 where: short stacking energy: -676.853 Base-Backbone interact. energy: -2.768 local terms energy: -627.764611 where: bonds (distance) C4'-P energy: -112.509 bonds (distance) P-C4' energy: -96.488 flat angles C4'-P-C4' energy: -143.267 flat angles P-C4'-P energy: -80.906 tors. eta vs tors. theta energy: -194.594 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: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2218.598766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.598766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.566373 (E_RNA) where: Base-Base interactions energy: -1591.135 where: short stacking energy: -665.425 Base-Backbone interact. energy: -3.344 local terms energy: -630.087185 where: bonds (distance) C4'-P energy: -118.531 bonds (distance) P-C4' energy: -106.199 flat angles C4'-P-C4' energy: -140.715 flat angles P-C4'-P energy: -86.037 tors. eta vs tors. theta energy: -178.605 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: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -2177.774264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.774264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.138531 (E_RNA) where: Base-Base interactions energy: -1579.488 where: short stacking energy: -635.198 Base-Backbone interact. energy: 5.033 local terms energy: -610.683595 where: bonds (distance) C4'-P energy: -108.488 bonds (distance) P-C4' energy: -106.468 flat angles C4'-P-C4' energy: -130.426 flat angles P-C4'-P energy: -76.659 tors. eta vs tors. theta energy: -188.644 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -2141.511490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.511490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.114787 (E_RNA) where: Base-Base interactions energy: -1571.106 where: short stacking energy: -630.799 Base-Backbone interact. energy: -2.236 local terms energy: -577.772733 where: bonds (distance) C4'-P energy: -92.526 bonds (distance) P-C4' energy: -95.477 flat angles C4'-P-C4' energy: -127.745 flat angles P-C4'-P energy: -74.401 tors. eta vs tors. theta energy: -187.624 Dist. restrs. and SS energy: 9.603 (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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -2043.306793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.306793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.890907 (E_RNA) where: Base-Base interactions energy: -1507.366 where: short stacking energy: -598.009 Base-Backbone interact. energy: -1.380 local terms energy: -547.144892 where: bonds (distance) C4'-P energy: -61.280 bonds (distance) P-C4' energy: -101.612 flat angles C4'-P-C4' energy: -116.886 flat angles P-C4'-P energy: -82.402 tors. eta vs tors. theta energy: -184.966 Dist. restrs. and SS energy: 12.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2542.223473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.223473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.002180 (E_RNA) where: Base-Base interactions energy: -1823.699 where: short stacking energy: -765.226 Base-Backbone interact. energy: -1.399 local terms energy: -718.904403 where: bonds (distance) C4'-P energy: -130.851 bonds (distance) P-C4' energy: -122.362 flat angles C4'-P-C4' energy: -145.695 flat angles P-C4'-P energy: -98.089 tors. eta vs tors. theta energy: -221.908 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2508.584609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.584609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.621509 (E_RNA) where: Base-Base interactions energy: -1796.118 where: short stacking energy: -747.700 Base-Backbone interact. energy: -2.968 local terms energy: -712.535086 where: bonds (distance) C4'-P energy: -121.007 bonds (distance) P-C4' energy: -120.335 flat angles C4'-P-C4' energy: -152.052 flat angles P-C4'-P energy: -101.842 tors. eta vs tors. theta energy: -217.299 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: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2489.356353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.356353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.538678 (E_RNA) where: Base-Base interactions energy: -1767.056 where: short stacking energy: -718.286 Base-Backbone interact. energy: -1.024 local terms energy: -724.458905 where: bonds (distance) C4'-P energy: -130.419 bonds (distance) P-C4' energy: -137.776 flat angles C4'-P-C4' energy: -157.347 flat angles P-C4'-P energy: -96.567 tors. eta vs tors. theta energy: -202.350 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: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2427.324007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.324007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.919925 (E_RNA) where: Base-Base interactions energy: -1725.523 where: short stacking energy: -701.367 Base-Backbone interact. energy: -0.425 local terms energy: -704.971808 where: bonds (distance) C4'-P energy: -126.060 bonds (distance) P-C4' energy: -129.034 flat angles C4'-P-C4' energy: -146.811 flat angles P-C4'-P energy: -95.562 tors. eta vs tors. theta energy: -207.504 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: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2366.538622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.538622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.783905 (E_RNA) where: Base-Base interactions energy: -1707.584 where: short stacking energy: -693.784 Base-Backbone interact. energy: -2.467 local terms energy: -658.733111 where: bonds (distance) C4'-P energy: -113.994 bonds (distance) P-C4' energy: -113.175 flat angles C4'-P-C4' energy: -141.702 flat angles P-C4'-P energy: -85.489 tors. eta vs tors. theta energy: -204.373 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2303.733239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.733239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.921242 (E_RNA) where: Base-Base interactions energy: -1675.358 where: short stacking energy: -684.771 Base-Backbone interact. energy: -1.033 local terms energy: -632.529767 where: bonds (distance) C4'-P energy: -117.389 bonds (distance) P-C4' energy: -110.820 flat angles C4'-P-C4' energy: -125.246 flat angles P-C4'-P energy: -86.168 tors. eta vs tors. theta energy: -192.907 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2193.613989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.613989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.344086 (E_RNA) where: Base-Base interactions energy: -1590.157 where: short stacking energy: -660.351 Base-Backbone interact. energy: 3.711 local terms energy: -610.898155 where: bonds (distance) C4'-P energy: -99.064 bonds (distance) P-C4' energy: -112.028 flat angles C4'-P-C4' energy: -132.114 flat angles P-C4'-P energy: -85.347 tors. eta vs tors. theta energy: -182.345 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -2192.490619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.490619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.539529 (E_RNA) where: Base-Base interactions energy: -1582.249 where: short stacking energy: -646.901 Base-Backbone interact. energy: 3.603 local terms energy: -621.893179 where: bonds (distance) C4'-P energy: -112.028 bonds (distance) P-C4' energy: -113.092 flat angles C4'-P-C4' energy: -125.328 flat angles P-C4'-P energy: -90.978 tors. eta vs tors. theta energy: -180.466 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: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -2167.223488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.223488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.395575 (E_RNA) where: Base-Base interactions energy: -1578.179 where: short stacking energy: -646.530 Base-Backbone interact. energy: 2.180 local terms energy: -594.397055 where: bonds (distance) C4'-P energy: -88.082 bonds (distance) P-C4' energy: -91.227 flat angles C4'-P-C4' energy: -127.039 flat angles P-C4'-P energy: -84.728 tors. eta vs tors. theta energy: -203.322 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: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -2075.883849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.883849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.726192 (E_RNA) where: Base-Base interactions energy: -1511.469 where: short stacking energy: -604.491 Base-Backbone interact. energy: -0.686 local terms energy: -572.571075 where: bonds (distance) C4'-P energy: -106.620 bonds (distance) P-C4' energy: -98.560 flat angles C4'-P-C4' energy: -125.491 flat angles P-C4'-P energy: -73.500 tors. eta vs tors. theta energy: -168.401 Dist. restrs. and SS energy: 8.842 (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: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2558.912115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.912115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.274234 (E_RNA) where: Base-Base interactions energy: -1809.941 where: short stacking energy: -741.479 Base-Backbone interact. energy: -3.957 local terms energy: -748.376626 where: bonds (distance) C4'-P energy: -144.562 bonds (distance) P-C4' energy: -134.972 flat angles C4'-P-C4' energy: -149.256 flat angles P-C4'-P energy: -104.379 tors. eta vs tors. theta energy: -215.207 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: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2502.641201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.641201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.104645 (E_RNA) where: Base-Base interactions energy: -1794.427 where: short stacking energy: -736.152 Base-Backbone interact. energy: -2.266 local terms energy: -710.411655 where: bonds (distance) C4'-P energy: -118.942 bonds (distance) P-C4' energy: -136.460 flat angles C4'-P-C4' energy: -142.295 flat angles P-C4'-P energy: -98.630 tors. eta vs tors. theta energy: -214.085 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: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2480.822890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.822890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.988227 (E_RNA) where: Base-Base interactions energy: -1769.682 where: short stacking energy: -718.609 Base-Backbone interact. energy: -3.900 local terms energy: -711.406117 where: bonds (distance) C4'-P energy: -135.335 bonds (distance) P-C4' energy: -129.009 flat angles C4'-P-C4' energy: -138.971 flat angles P-C4'-P energy: -91.605 tors. eta vs tors. theta energy: -216.486 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: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2435.382778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.382778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.763116 (E_RNA) where: Base-Base interactions energy: -1737.354 where: short stacking energy: -705.483 Base-Backbone interact. energy: -1.254 local terms energy: -700.154995 where: bonds (distance) C4'-P energy: -131.226 bonds (distance) P-C4' energy: -128.479 flat angles C4'-P-C4' energy: -143.337 flat angles P-C4'-P energy: -94.651 tors. eta vs tors. theta energy: -202.462 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: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2329.825586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.825586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.354456 (E_RNA) where: Base-Base interactions energy: -1654.143 where: short stacking energy: -677.497 Base-Backbone interact. energy: -2.717 local terms energy: -680.494001 where: bonds (distance) C4'-P energy: -119.004 bonds (distance) P-C4' energy: -128.803 flat angles C4'-P-C4' energy: -150.625 flat angles P-C4'-P energy: -85.774 tors. eta vs tors. theta energy: -196.288 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: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2316.087535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.087535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.158930 (E_RNA) where: Base-Base interactions energy: -1691.068 where: short stacking energy: -715.191 Base-Backbone interact. energy: 2.099 local terms energy: -630.189950 where: bonds (distance) C4'-P energy: -94.936 bonds (distance) P-C4' energy: -111.037 flat angles C4'-P-C4' energy: -133.902 flat angles P-C4'-P energy: -77.376 tors. eta vs tors. theta energy: -212.939 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2187.080374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.080374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.755158 (E_RNA) where: Base-Base interactions energy: -1570.864 where: short stacking energy: -648.602 Base-Backbone interact. energy: 0.073 local terms energy: -620.964003 where: bonds (distance) C4'-P energy: -105.231 bonds (distance) P-C4' energy: -107.902 flat angles C4'-P-C4' energy: -127.949 flat angles P-C4'-P energy: -93.879 tors. eta vs tors. theta energy: -186.003 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: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -2198.363714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.363714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.621481 (E_RNA) where: Base-Base interactions energy: -1623.952 where: short stacking energy: -644.184 Base-Backbone interact. energy: 0.627 local terms energy: -577.296170 where: bonds (distance) C4'-P energy: -107.472 bonds (distance) P-C4' energy: -70.081 flat angles C4'-P-C4' energy: -122.557 flat angles P-C4'-P energy: -93.413 tors. eta vs tors. theta energy: -183.773 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -2134.036374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.036374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.758966 (E_RNA) where: Base-Base interactions energy: -1536.322 where: short stacking energy: -605.591 Base-Backbone interact. energy: -2.194 local terms energy: -604.243820 where: bonds (distance) C4'-P energy: -115.021 bonds (distance) P-C4' energy: -101.181 flat angles C4'-P-C4' energy: -126.383 flat angles P-C4'-P energy: -76.830 tors. eta vs tors. theta energy: -184.827 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -2026.944266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.944266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.268485 (E_RNA) where: Base-Base interactions energy: -1471.008 where: short stacking energy: -603.006 Base-Backbone interact. energy: -3.340 local terms energy: -561.920389 where: bonds (distance) C4'-P energy: -96.409 bonds (distance) P-C4' energy: -114.483 flat angles C4'-P-C4' energy: -116.308 flat angles P-C4'-P energy: -73.003 tors. eta vs tors. theta energy: -161.718 Dist. restrs. and SS energy: 9.324 (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: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2559.845253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.845253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.866885 (E_RNA) where: Base-Base interactions energy: -1831.259 where: short stacking energy: -778.905 Base-Backbone interact. energy: -1.709 local terms energy: -731.898700 where: bonds (distance) C4'-P energy: -133.195 bonds (distance) P-C4' energy: -122.240 flat angles C4'-P-C4' energy: -159.197 flat angles P-C4'-P energy: -104.627 tors. eta vs tors. theta energy: -212.640 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2535.549224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.549224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.152548 (E_RNA) where: Base-Base interactions energy: -1811.341 where: short stacking energy: -751.054 Base-Backbone interact. energy: -1.541 local terms energy: -725.270528 where: bonds (distance) C4'-P energy: -120.911 bonds (distance) P-C4' energy: -132.472 flat angles C4'-P-C4' energy: -152.769 flat angles P-C4'-P energy: -98.439 tors. eta vs tors. theta energy: -220.679 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: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2460.169157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.169157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.110222 (E_RNA) where: Base-Base interactions energy: -1773.190 where: short stacking energy: -715.429 Base-Backbone interact. energy: -1.933 local terms energy: -688.987788 where: bonds (distance) C4'-P energy: -122.167 bonds (distance) P-C4' energy: -126.843 flat angles C4'-P-C4' energy: -144.619 flat angles P-C4'-P energy: -90.774 tors. eta vs tors. theta energy: -204.585 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: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2430.993135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.993135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.114422 (E_RNA) where: Base-Base interactions energy: -1757.655 where: short stacking energy: -734.678 Base-Backbone interact. energy: -3.203 local terms energy: -671.256086 where: bonds (distance) C4'-P energy: -102.465 bonds (distance) P-C4' energy: -117.198 flat angles C4'-P-C4' energy: -145.951 flat angles P-C4'-P energy: -95.870 tors. eta vs tors. theta energy: -209.772 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2304.776236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.776236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.049607 (E_RNA) where: Base-Base interactions energy: -1642.289 where: short stacking energy: -666.765 Base-Backbone interact. energy: -3.070 local terms energy: -663.690339 where: bonds (distance) C4'-P energy: -111.764 bonds (distance) P-C4' energy: -123.487 flat angles C4'-P-C4' energy: -137.890 flat angles P-C4'-P energy: -92.378 tors. eta vs tors. theta energy: -198.171 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: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2285.244833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.244833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.459766 (E_RNA) where: Base-Base interactions energy: -1630.682 where: short stacking energy: -656.034 Base-Backbone interact. energy: -0.540 local terms energy: -657.237607 where: bonds (distance) C4'-P energy: -100.647 bonds (distance) P-C4' energy: -124.746 flat angles C4'-P-C4' energy: -135.218 flat angles P-C4'-P energy: -94.842 tors. eta vs tors. theta energy: -201.784 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2249.114951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.114951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.891942 (E_RNA) where: Base-Base interactions energy: -1624.243 where: short stacking energy: -674.508 Base-Backbone interact. energy: 0.336 local terms energy: -628.984531 where: bonds (distance) C4'-P energy: -113.509 bonds (distance) P-C4' energy: -100.747 flat angles C4'-P-C4' energy: -133.237 flat angles P-C4'-P energy: -96.508 tors. eta vs tors. theta energy: -184.983 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -2124.158514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.158514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.882072 (E_RNA) where: Base-Base interactions energy: -1554.537 where: short stacking energy: -615.742 Base-Backbone interact. energy: 4.194 local terms energy: -577.539349 where: bonds (distance) C4'-P energy: -103.024 bonds (distance) P-C4' energy: -91.820 flat angles C4'-P-C4' energy: -117.512 flat angles P-C4'-P energy: -86.328 tors. eta vs tors. theta energy: -178.855 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: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -2122.087624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.087624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.490695 (E_RNA) where: Base-Base interactions energy: -1587.250 where: short stacking energy: -636.201 Base-Backbone interact. energy: -0.220 local terms energy: -543.020224 where: bonds (distance) C4'-P energy: -89.412 bonds (distance) P-C4' energy: -88.270 flat angles C4'-P-C4' energy: -119.316 flat angles P-C4'-P energy: -70.911 tors. eta vs tors. theta energy: -175.112 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -2005.536913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.536913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.414718 (E_RNA) where: Base-Base interactions energy: -1447.251 where: short stacking energy: -577.871 Base-Backbone interact. energy: -0.252 local terms energy: -565.911491 where: bonds (distance) C4'-P energy: -97.437 bonds (distance) P-C4' energy: -110.608 flat angles C4'-P-C4' energy: -132.852 flat angles P-C4'-P energy: -57.674 tors. eta vs tors. theta energy: -167.342 Dist. restrs. and SS energy: 7.878 (S_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: 485 Temperature: 0.900000 Total energy: -2544.433801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.433801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.318315 (E_RNA) where: Base-Base interactions energy: -1805.262 where: short stacking energy: -751.575 Base-Backbone interact. energy: -4.674 local terms energy: -737.382662 where: bonds (distance) C4'-P energy: -128.439 bonds (distance) P-C4' energy: -119.384 flat angles C4'-P-C4' energy: -163.602 flat angles P-C4'-P energy: -105.661 tors. eta vs tors. theta energy: -220.298 Dist. restrs. and SS energy: 2.885 (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: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2527.801830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.801830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.734090 (E_RNA) where: Base-Base interactions energy: -1806.355 where: short stacking energy: -732.612 Base-Backbone interact. energy: 3.994 local terms energy: -728.373008 where: bonds (distance) C4'-P energy: -110.478 bonds (distance) P-C4' energy: -134.739 flat angles C4'-P-C4' energy: -163.073 flat angles P-C4'-P energy: -108.452 tors. eta vs tors. theta energy: -211.631 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: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2438.516220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.516220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.000318 (E_RNA) where: Base-Base interactions energy: -1764.348 where: short stacking energy: -724.141 Base-Backbone interact. energy: -0.919 local terms energy: -674.733475 where: bonds (distance) C4'-P energy: -106.135 bonds (distance) P-C4' energy: -133.604 flat angles C4'-P-C4' energy: -128.521 flat angles P-C4'-P energy: -99.032 tors. eta vs tors. theta energy: -207.441 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2409.829037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.829037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.511191 (E_RNA) where: Base-Base interactions energy: -1711.053 where: short stacking energy: -711.985 Base-Backbone interact. energy: -1.649 local terms energy: -701.809630 where: bonds (distance) C4'-P energy: -133.781 bonds (distance) P-C4' energy: -123.011 flat angles C4'-P-C4' energy: -142.140 flat angles P-C4'-P energy: -90.733 tors. eta vs tors. theta energy: -212.145 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2333.810455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.810455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.613537 (E_RNA) where: Base-Base interactions energy: -1676.447 where: short stacking energy: -686.202 Base-Backbone interact. energy: -2.358 local terms energy: -658.808725 where: bonds (distance) C4'-P energy: -126.014 bonds (distance) P-C4' energy: -94.087 flat angles C4'-P-C4' energy: -139.390 flat angles P-C4'-P energy: -101.832 tors. eta vs tors. theta energy: -197.485 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -2301.877449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.877449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.033611 (E_RNA) where: Base-Base interactions energy: -1662.662 where: short stacking energy: -672.514 Base-Backbone interact. energy: -0.454 local terms energy: -641.917663 where: bonds (distance) C4'-P energy: -120.246 bonds (distance) P-C4' energy: -101.006 flat angles C4'-P-C4' energy: -124.575 flat angles P-C4'-P energy: -91.221 tors. eta vs tors. theta energy: -204.870 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: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2213.309963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.309963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.146742 (E_RNA) where: Base-Base interactions energy: -1589.125 where: short stacking energy: -660.576 Base-Backbone interact. energy: -2.811 local terms energy: -626.211077 where: bonds (distance) C4'-P energy: -104.821 bonds (distance) P-C4' energy: -99.998 flat angles C4'-P-C4' energy: -137.671 flat angles P-C4'-P energy: -91.790 tors. eta vs tors. theta energy: -191.931 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: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -2194.267802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.267802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.643965 (E_RNA) where: Base-Base interactions energy: -1580.460 where: short stacking energy: -627.925 Base-Backbone interact. energy: -0.654 local terms energy: -620.529476 where: bonds (distance) C4'-P energy: -95.429 bonds (distance) P-C4' energy: -104.466 flat angles C4'-P-C4' energy: -139.947 flat angles P-C4'-P energy: -89.986 tors. eta vs tors. theta energy: -190.702 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -2072.505456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.505456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.492214 (E_RNA) where: Base-Base interactions energy: -1521.887 where: short stacking energy: -624.076 Base-Backbone interact. energy: -0.787 local terms energy: -554.817604 where: bonds (distance) C4'-P energy: -82.777 bonds (distance) P-C4' energy: -77.416 flat angles C4'-P-C4' energy: -136.220 flat angles P-C4'-P energy: -81.098 tors. eta vs tors. theta energy: -177.307 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: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -2073.272435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.272435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.550257 (E_RNA) where: Base-Base interactions energy: -1528.964 where: short stacking energy: -621.169 Base-Backbone interact. energy: -0.326 local terms energy: -546.260365 where: bonds (distance) C4'-P energy: -87.683 bonds (distance) P-C4' energy: -83.377 flat angles C4'-P-C4' energy: -121.712 flat angles P-C4'-P energy: -77.157 tors. eta vs tors. theta energy: -176.332 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2590.690397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.690397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.653906 (E_RNA) where: Base-Base interactions energy: -1838.156 where: short stacking energy: -751.010 Base-Backbone interact. energy: -1.071 local terms energy: -755.427216 where: bonds (distance) C4'-P energy: -134.721 bonds (distance) P-C4' energy: -132.818 flat angles C4'-P-C4' energy: -154.999 flat angles P-C4'-P energy: -104.093 tors. eta vs tors. theta energy: -228.796 Dist. restrs. and SS energy: 3.964 (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: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2524.020124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.020124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.508005 (E_RNA) where: Base-Base interactions energy: -1817.659 where: short stacking energy: -746.815 Base-Backbone interact. energy: -2.443 local terms energy: -707.406479 where: bonds (distance) C4'-P energy: -125.408 bonds (distance) P-C4' energy: -127.366 flat angles C4'-P-C4' energy: -146.073 flat angles P-C4'-P energy: -89.144 tors. eta vs tors. theta energy: -219.415 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2482.072750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.072750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.596162 (E_RNA) where: Base-Base interactions energy: -1786.379 where: short stacking energy: -748.091 Base-Backbone interact. energy: 0.803 local terms energy: -700.020311 where: bonds (distance) C4'-P energy: -113.276 bonds (distance) P-C4' energy: -119.972 flat angles C4'-P-C4' energy: -154.870 flat angles P-C4'-P energy: -95.444 tors. eta vs tors. theta energy: -216.459 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2414.106371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.106371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.902707 (E_RNA) where: Base-Base interactions energy: -1736.332 where: short stacking energy: -716.646 Base-Backbone interact. energy: -1.089 local terms energy: -680.481411 where: bonds (distance) C4'-P energy: -109.520 bonds (distance) P-C4' energy: -128.850 flat angles C4'-P-C4' energy: -139.376 flat angles P-C4'-P energy: -99.423 tors. eta vs tors. theta energy: -203.312 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: 486 Temperature: 1.100000 Total energy: -2332.080644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.080644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.876098 (E_RNA) where: Base-Base interactions energy: -1680.254 where: short stacking energy: -696.521 Base-Backbone interact. energy: -1.768 local terms energy: -653.854182 where: bonds (distance) C4'-P energy: -125.729 bonds (distance) P-C4' energy: -101.491 flat angles C4'-P-C4' energy: -138.636 flat angles P-C4'-P energy: -88.352 tors. eta vs tors. theta energy: -199.648 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: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -2317.116972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.116972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.943002 (E_RNA) where: Base-Base interactions energy: -1660.554 where: short stacking energy: -688.441 Base-Backbone interact. energy: -1.470 local terms energy: -664.918656 where: bonds (distance) C4'-P energy: -109.867 bonds (distance) P-C4' energy: -118.356 flat angles C4'-P-C4' energy: -147.410 flat angles P-C4'-P energy: -86.286 tors. eta vs tors. theta energy: -203.000 Dist. restrs. and SS energy: 9.826 (S_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: 486 Temperature: 1.200000 Total energy: -2226.887505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.887505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.071998 (E_RNA) where: Base-Base interactions energy: -1605.845 where: short stacking energy: -669.973 Base-Backbone interact. energy: -1.572 local terms energy: -624.654452 where: bonds (distance) C4'-P energy: -107.180 bonds (distance) P-C4' energy: -110.040 flat angles C4'-P-C4' energy: -128.410 flat angles P-C4'-P energy: -90.146 tors. eta vs tors. theta energy: -188.878 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -2171.325879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.325879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.983860 (E_RNA) where: Base-Base interactions energy: -1557.992 where: short stacking energy: -631.368 Base-Backbone interact. energy: 0.090 local terms energy: -619.082015 where: bonds (distance) C4'-P energy: -102.323 bonds (distance) P-C4' energy: -119.024 flat angles C4'-P-C4' energy: -122.698 flat angles P-C4'-P energy: -74.525 tors. eta vs tors. theta energy: -200.512 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -2089.343399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.343399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.131505 (E_RNA) where: Base-Base interactions energy: -1525.619 where: short stacking energy: -615.898 Base-Backbone interact. energy: -2.493 local terms energy: -568.019159 where: bonds (distance) C4'-P energy: -93.519 bonds (distance) P-C4' energy: -93.795 flat angles C4'-P-C4' energy: -117.397 flat angles P-C4'-P energy: -82.742 tors. eta vs tors. theta energy: -180.566 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -2006.660873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.660873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.426911 (E_RNA) where: Base-Base interactions energy: -1452.104 where: short stacking energy: -592.946 Base-Backbone interact. energy: 3.230 local terms energy: -564.553061 where: bonds (distance) C4'-P energy: -102.755 bonds (distance) P-C4' energy: -94.125 flat angles C4'-P-C4' energy: -133.303 flat angles P-C4'-P energy: -74.139 tors. eta vs tors. theta energy: -160.231 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2576.444325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.444325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.827154 (E_RNA) where: Base-Base interactions energy: -1841.203 where: short stacking energy: -767.513 Base-Backbone interact. energy: -2.397 local terms energy: -735.226778 where: bonds (distance) C4'-P energy: -128.264 bonds (distance) P-C4' energy: -132.051 flat angles C4'-P-C4' energy: -152.150 flat angles P-C4'-P energy: -103.399 tors. eta vs tors. theta energy: -219.363 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: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2572.138032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.138032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.949338 (E_RNA) where: Base-Base interactions energy: -1845.882 where: short stacking energy: -744.465 Base-Backbone interact. energy: -1.017 local terms energy: -727.050408 where: bonds (distance) C4'-P energy: -138.006 bonds (distance) P-C4' energy: -138.366 flat angles C4'-P-C4' energy: -139.044 flat angles P-C4'-P energy: -89.527 tors. eta vs tors. theta energy: -222.107 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2466.987045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.987045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.747716 (E_RNA) where: Base-Base interactions energy: -1780.390 where: short stacking energy: -744.979 Base-Backbone interact. energy: -4.468 local terms energy: -685.889138 where: bonds (distance) C4'-P energy: -108.292 bonds (distance) P-C4' energy: -115.012 flat angles C4'-P-C4' energy: -152.716 flat angles P-C4'-P energy: -90.251 tors. eta vs tors. theta energy: -219.618 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2395.212893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.212893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.103322 (E_RNA) where: Base-Base interactions energy: -1711.589 where: short stacking energy: -696.885 Base-Backbone interact. energy: -2.127 local terms energy: -685.387263 where: bonds (distance) C4'-P energy: -131.317 bonds (distance) P-C4' energy: -105.755 flat angles C4'-P-C4' energy: -147.890 flat angles P-C4'-P energy: -96.207 tors. eta vs tors. theta energy: -204.218 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: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2389.794383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.794383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.008969 (E_RNA) where: Base-Base interactions energy: -1713.545 where: short stacking energy: -682.033 Base-Backbone interact. energy: -3.243 local terms energy: -676.221091 where: bonds (distance) C4'-P energy: -105.517 bonds (distance) P-C4' energy: -121.515 flat angles C4'-P-C4' energy: -148.041 flat angles P-C4'-P energy: -105.670 tors. eta vs tors. theta energy: -195.477 Dist. restrs. and SS energy: 3.215 (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: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -2321.685327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.685327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.636959 (E_RNA) where: Base-Base interactions energy: -1676.798 where: short stacking energy: -670.200 Base-Backbone interact. energy: -1.077 local terms energy: -646.761988 where: bonds (distance) C4'-P energy: -98.725 bonds (distance) P-C4' energy: -123.075 flat angles C4'-P-C4' energy: -149.034 flat angles P-C4'-P energy: -81.535 tors. eta vs tors. theta energy: -194.393 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2254.764113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.764113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.474621 (E_RNA) where: Base-Base interactions energy: -1590.835 where: short stacking energy: -666.678 Base-Backbone interact. energy: 3.756 local terms energy: -673.395671 where: bonds (distance) C4'-P energy: -113.539 bonds (distance) P-C4' energy: -124.297 flat angles C4'-P-C4' energy: -137.346 flat angles P-C4'-P energy: -110.496 tors. eta vs tors. theta energy: -187.717 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: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -2117.211581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.211581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.068898 (E_RNA) where: Base-Base interactions energy: -1533.166 where: short stacking energy: -624.777 Base-Backbone interact. energy: 0.413 local terms energy: -591.316516 where: bonds (distance) C4'-P energy: -119.583 bonds (distance) P-C4' energy: -87.297 flat angles C4'-P-C4' energy: -124.978 flat angles P-C4'-P energy: -79.724 tors. eta vs tors. theta energy: -179.734 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -2164.899123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.899123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.652965 (E_RNA) where: Base-Base interactions energy: -1569.741 where: short stacking energy: -652.695 Base-Backbone interact. energy: -0.460 local terms energy: -599.451487 where: bonds (distance) C4'-P energy: -105.585 bonds (distance) P-C4' energy: -98.750 flat angles C4'-P-C4' energy: -131.060 flat angles P-C4'-P energy: -66.636 tors. eta vs tors. theta energy: -197.421 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: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1989.034354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.034354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.520581 (E_RNA) where: Base-Base interactions energy: -1443.115 where: short stacking energy: -592.418 Base-Backbone interact. energy: -2.798 local terms energy: -555.607971 where: bonds (distance) C4'-P energy: -103.571 bonds (distance) P-C4' energy: -108.891 flat angles C4'-P-C4' energy: -106.167 flat angles P-C4'-P energy: -79.449 tors. eta vs tors. theta energy: -157.530 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: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2567.016465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.016465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.483251 (E_RNA) where: Base-Base interactions energy: -1843.525 where: short stacking energy: -778.631 Base-Backbone interact. energy: -2.960 local terms energy: -721.997543 where: bonds (distance) C4'-P energy: -125.404 bonds (distance) P-C4' energy: -141.458 flat angles C4'-P-C4' energy: -144.547 flat angles P-C4'-P energy: -88.845 tors. eta vs tors. theta energy: -221.745 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2538.722052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.722052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.406857 (E_RNA) where: Base-Base interactions energy: -1827.669 where: short stacking energy: -756.452 Base-Backbone interact. energy: -2.399 local terms energy: -712.339334 where: bonds (distance) C4'-P energy: -126.304 bonds (distance) P-C4' energy: -117.061 flat angles C4'-P-C4' energy: -151.279 flat angles P-C4'-P energy: -97.832 tors. eta vs tors. theta energy: -219.863 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: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2488.810267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.810267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.802224 (E_RNA) where: Base-Base interactions energy: -1791.476 where: short stacking energy: -758.059 Base-Backbone interact. energy: -2.204 local terms energy: -698.122420 where: bonds (distance) C4'-P energy: -104.644 bonds (distance) P-C4' energy: -134.996 flat angles C4'-P-C4' energy: -148.666 flat angles P-C4'-P energy: -91.819 tors. eta vs tors. theta energy: -217.998 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2400.142021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.142021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.451583 (E_RNA) where: Base-Base interactions energy: -1712.823 where: short stacking energy: -725.293 Base-Backbone interact. energy: -1.827 local terms energy: -687.802111 where: bonds (distance) C4'-P energy: -119.681 bonds (distance) P-C4' energy: -111.912 flat angles C4'-P-C4' energy: -150.754 flat angles P-C4'-P energy: -96.865 tors. eta vs tors. theta energy: -208.591 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2361.386958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.386958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.499977 (E_RNA) where: Base-Base interactions energy: -1705.739 where: short stacking energy: -698.152 Base-Backbone interact. energy: -3.274 local terms energy: -656.487177 where: bonds (distance) C4'-P energy: -108.687 bonds (distance) P-C4' energy: -111.390 flat angles C4'-P-C4' energy: -137.039 flat angles P-C4'-P energy: -97.559 tors. eta vs tors. theta energy: -201.812 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: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -2295.900583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.900583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.968800 (E_RNA) where: Base-Base interactions energy: -1659.956 where: short stacking energy: -697.665 Base-Backbone interact. energy: -2.476 local terms energy: -635.536793 where: bonds (distance) C4'-P energy: -92.080 bonds (distance) P-C4' energy: -119.212 flat angles C4'-P-C4' energy: -141.257 flat angles P-C4'-P energy: -81.734 tors. eta vs tors. theta energy: -201.255 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -2244.457019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.457019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.602765 (E_RNA) where: Base-Base interactions energy: -1637.297 where: short stacking energy: -659.945 Base-Backbone interact. energy: -3.586 local terms energy: -606.719405 where: bonds (distance) C4'-P energy: -101.365 bonds (distance) P-C4' energy: -99.345 flat angles C4'-P-C4' energy: -129.551 flat angles P-C4'-P energy: -85.145 tors. eta vs tors. theta energy: -191.312 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -2169.268442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.268442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.710190 (E_RNA) where: Base-Base interactions energy: -1550.034 where: short stacking energy: -644.140 Base-Backbone interact. energy: 0.247 local terms energy: -627.923289 where: bonds (distance) C4'-P energy: -120.524 bonds (distance) P-C4' energy: -112.230 flat angles C4'-P-C4' energy: -129.515 flat angles P-C4'-P energy: -77.989 tors. eta vs tors. theta energy: -187.666 Dist. restrs. and SS energy: 8.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -2142.788303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.788303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.322419 (E_RNA) where: Base-Base interactions energy: -1544.671 where: short stacking energy: -640.988 Base-Backbone interact. energy: -2.300 local terms energy: -599.351334 where: bonds (distance) C4'-P energy: -93.958 bonds (distance) P-C4' energy: -96.524 flat angles C4'-P-C4' energy: -130.293 flat angles P-C4'-P energy: -80.735 tors. eta vs tors. theta energy: -197.841 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: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -2031.915536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.915536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.907705 (E_RNA) where: Base-Base interactions energy: -1477.109 where: short stacking energy: -596.806 Base-Backbone interact. energy: 0.563 local terms energy: -558.361481 where: bonds (distance) C4'-P energy: -92.987 bonds (distance) P-C4' energy: -98.302 flat angles C4'-P-C4' energy: -118.293 flat angles P-C4'-P energy: -66.931 tors. eta vs tors. theta energy: -181.849 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2615.270240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.270240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.958012 (E_RNA) where: Base-Base interactions energy: -1874.445 where: short stacking energy: -777.909 Base-Backbone interact. energy: -0.656 local terms energy: -741.857231 where: bonds (distance) C4'-P energy: -134.913 bonds (distance) P-C4' energy: -127.710 flat angles C4'-P-C4' energy: -154.001 flat angles P-C4'-P energy: -105.739 tors. eta vs tors. theta energy: -219.494 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2527.668298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.668298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.007973 (E_RNA) where: Base-Base interactions energy: -1811.280 where: short stacking energy: -751.746 Base-Backbone interact. energy: -4.015 local terms energy: -715.713833 where: bonds (distance) C4'-P energy: -113.290 bonds (distance) P-C4' energy: -130.174 flat angles C4'-P-C4' energy: -161.498 flat angles P-C4'-P energy: -89.512 tors. eta vs tors. theta energy: -221.240 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: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2469.703198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.703198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.501003 (E_RNA) where: Base-Base interactions energy: -1799.916 where: short stacking energy: -739.725 Base-Backbone interact. energy: -5.544 local terms energy: -666.040192 where: bonds (distance) C4'-P energy: -115.247 bonds (distance) P-C4' energy: -105.933 flat angles C4'-P-C4' energy: -143.140 flat angles P-C4'-P energy: -94.120 tors. eta vs tors. theta energy: -207.599 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2427.891446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.891446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.207662 (E_RNA) where: Base-Base interactions energy: -1760.941 where: short stacking energy: -712.220 Base-Backbone interact. energy: -1.982 local terms energy: -668.284876 where: bonds (distance) C4'-P energy: -122.105 bonds (distance) P-C4' energy: -123.227 flat angles C4'-P-C4' energy: -126.984 flat angles P-C4'-P energy: -95.508 tors. eta vs tors. theta energy: -200.461 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2377.643766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.643766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.939221 (E_RNA) where: Base-Base interactions energy: -1684.075 where: short stacking energy: -701.910 Base-Backbone interact. energy: -2.382 local terms energy: -694.482214 where: bonds (distance) C4'-P energy: -126.773 bonds (distance) P-C4' energy: -107.907 flat angles C4'-P-C4' energy: -153.326 flat angles P-C4'-P energy: -99.241 tors. eta vs tors. theta energy: -207.235 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: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -2268.593258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.593258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.159201 (E_RNA) where: Base-Base interactions energy: -1628.093 where: short stacking energy: -658.560 Base-Backbone interact. energy: -2.536 local terms energy: -642.529638 where: bonds (distance) C4'-P energy: -84.401 bonds (distance) P-C4' energy: -125.217 flat angles C4'-P-C4' energy: -142.785 flat angles P-C4'-P energy: -95.316 tors. eta vs tors. theta energy: -194.810 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2232.892890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.892890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.644198 (E_RNA) where: Base-Base interactions energy: -1654.210 where: short stacking energy: -682.682 Base-Backbone interact. energy: 0.678 local terms energy: -583.111991 where: bonds (distance) C4'-P energy: -91.136 bonds (distance) P-C4' energy: -89.228 flat angles C4'-P-C4' energy: -129.723 flat angles P-C4'-P energy: -90.629 tors. eta vs tors. theta energy: -182.396 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -2138.438216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.438216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.131428 (E_RNA) where: Base-Base interactions energy: -1546.622 where: short stacking energy: -614.482 Base-Backbone interact. energy: -2.779 local terms energy: -595.730437 where: bonds (distance) C4'-P energy: -97.194 bonds (distance) P-C4' energy: -115.953 flat angles C4'-P-C4' energy: -116.214 flat angles P-C4'-P energy: -85.712 tors. eta vs tors. theta energy: -180.657 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -2106.026418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.026418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.703615 (E_RNA) where: Base-Base interactions energy: -1518.129 where: short stacking energy: -606.445 Base-Backbone interact. energy: -0.817 local terms energy: -592.757480 where: bonds (distance) C4'-P energy: -107.433 bonds (distance) P-C4' energy: -101.936 flat angles C4'-P-C4' energy: -129.064 flat angles P-C4'-P energy: -74.693 tors. eta vs tors. theta energy: -179.632 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -2018.111745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.111745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.157451 (E_RNA) where: Base-Base interactions energy: -1473.176 where: short stacking energy: -608.065 Base-Backbone interact. energy: -1.183 local terms energy: -549.797643 where: bonds (distance) C4'-P energy: -92.164 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -118.222 flat angles P-C4'-P energy: -71.717 tors. eta vs tors. theta energy: -178.590 Dist. restrs. and SS energy: 6.046 (S_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: 490 Temperature: 0.900000 Total energy: -2561.535991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.535991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.302720 (E_RNA) where: Base-Base interactions energy: -1828.718 where: short stacking energy: -755.140 Base-Backbone interact. energy: -1.314 local terms energy: -735.270062 where: bonds (distance) C4'-P energy: -126.969 bonds (distance) P-C4' energy: -132.353 flat angles C4'-P-C4' energy: -153.367 flat angles P-C4'-P energy: -102.837 tors. eta vs tors. theta energy: -219.744 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: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2555.520933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.520933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.831478 (E_RNA) where: Base-Base interactions energy: -1840.232 where: short stacking energy: -742.294 Base-Backbone interact. energy: -4.057 local terms energy: -712.542133 where: bonds (distance) C4'-P energy: -121.480 bonds (distance) P-C4' energy: -128.157 flat angles C4'-P-C4' energy: -147.007 flat angles P-C4'-P energy: -105.120 tors. eta vs tors. theta energy: -210.778 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2459.050283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.050283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.797685 (E_RNA) where: Base-Base interactions energy: -1758.095 where: short stacking energy: -733.562 Base-Backbone interact. energy: -2.411 local terms energy: -700.291259 where: bonds (distance) C4'-P energy: -114.097 bonds (distance) P-C4' energy: -117.422 flat angles C4'-P-C4' energy: -154.413 flat angles P-C4'-P energy: -100.678 tors. eta vs tors. theta energy: -213.680 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2378.693998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.693998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.230029 (E_RNA) where: Base-Base interactions energy: -1725.028 where: short stacking energy: -715.176 Base-Backbone interact. energy: -1.046 local terms energy: -657.156686 where: bonds (distance) C4'-P energy: -120.703 bonds (distance) P-C4' energy: -112.639 flat angles C4'-P-C4' energy: -140.170 flat angles P-C4'-P energy: -87.139 tors. eta vs tors. theta energy: -196.506 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: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2427.104301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.104301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.536913 (E_RNA) where: Base-Base interactions energy: -1755.011 where: short stacking energy: -711.033 Base-Backbone interact. energy: 0.105 local terms energy: -675.630554 where: bonds (distance) C4'-P energy: -107.567 bonds (distance) P-C4' energy: -122.962 flat angles C4'-P-C4' energy: -134.448 flat angles P-C4'-P energy: -92.130 tors. eta vs tors. theta energy: -218.524 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -2300.431896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.431896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.484024 (E_RNA) where: Base-Base interactions energy: -1630.591 where: short stacking energy: -657.369 Base-Backbone interact. energy: -4.069 local terms energy: -668.823151 where: bonds (distance) C4'-P energy: -124.885 bonds (distance) P-C4' energy: -109.145 flat angles C4'-P-C4' energy: -147.008 flat angles P-C4'-P energy: -87.900 tors. eta vs tors. theta energy: -199.885 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2251.988503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.988503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.116263 (E_RNA) where: Base-Base interactions energy: -1652.187 where: short stacking energy: -675.273 Base-Backbone interact. energy: -1.437 local terms energy: -601.492291 where: bonds (distance) C4'-P energy: -92.163 bonds (distance) P-C4' energy: -110.379 flat angles C4'-P-C4' energy: -130.169 flat angles P-C4'-P energy: -87.059 tors. eta vs tors. theta energy: -181.722 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: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -2184.721315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.721315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.621807 (E_RNA) where: Base-Base interactions energy: -1572.692 where: short stacking energy: -645.724 Base-Backbone interact. energy: -3.012 local terms energy: -612.918330 where: bonds (distance) C4'-P energy: -99.592 bonds (distance) P-C4' energy: -113.212 flat angles C4'-P-C4' energy: -129.534 flat angles P-C4'-P energy: -77.823 tors. eta vs tors. theta energy: -192.758 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: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -2140.735647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.735647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.021119 (E_RNA) where: Base-Base interactions energy: -1546.316 where: short stacking energy: -611.029 Base-Backbone interact. energy: -0.387 local terms energy: -599.317789 where: bonds (distance) C4'-P energy: -113.614 bonds (distance) P-C4' energy: -97.468 flat angles C4'-P-C4' energy: -126.268 flat angles P-C4'-P energy: -81.287 tors. eta vs tors. theta energy: -180.681 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: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -2027.915572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.915572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.695690 (E_RNA) where: Base-Base interactions energy: -1469.719 where: short stacking energy: -603.612 Base-Backbone interact. energy: 7.946 local terms energy: -574.922481 where: bonds (distance) C4'-P energy: -94.145 bonds (distance) P-C4' energy: -91.046 flat angles C4'-P-C4' energy: -132.155 flat angles P-C4'-P energy: -78.634 tors. eta vs tors. theta energy: -178.943 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2557.788396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.788396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.016552 (E_RNA) where: Base-Base interactions energy: -1829.170 where: short stacking energy: -758.568 Base-Backbone interact. energy: -0.661 local terms energy: -732.185920 where: bonds (distance) C4'-P energy: -136.327 bonds (distance) P-C4' energy: -127.139 flat angles C4'-P-C4' energy: -151.741 flat angles P-C4'-P energy: -104.441 tors. eta vs tors. theta energy: -212.538 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: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2534.132779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.132779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.186261 (E_RNA) where: Base-Base interactions energy: -1826.762 where: short stacking energy: -759.165 Base-Backbone interact. energy: -2.381 local terms energy: -707.043161 where: bonds (distance) C4'-P energy: -109.872 bonds (distance) P-C4' energy: -133.091 flat angles C4'-P-C4' energy: -147.609 flat angles P-C4'-P energy: -103.045 tors. eta vs tors. theta energy: -213.427 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2478.931303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.931303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.846856 (E_RNA) where: Base-Base interactions energy: -1780.354 where: short stacking energy: -709.619 Base-Backbone interact. energy: -2.358 local terms energy: -698.134719 where: bonds (distance) C4'-P energy: -122.766 bonds (distance) P-C4' energy: -115.795 flat angles C4'-P-C4' energy: -148.839 flat angles P-C4'-P energy: -91.051 tors. eta vs tors. theta energy: -219.683 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: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2450.255979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.255979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.172457 (E_RNA) where: Base-Base interactions energy: -1787.297 where: short stacking energy: -739.404 Base-Backbone interact. energy: -1.700 local terms energy: -664.175233 where: bonds (distance) C4'-P energy: -109.363 bonds (distance) P-C4' energy: -107.269 flat angles C4'-P-C4' energy: -141.351 flat angles P-C4'-P energy: -85.137 tors. eta vs tors. theta energy: -221.055 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2346.787770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.787770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.118646 (E_RNA) where: Base-Base interactions energy: -1681.183 where: short stacking energy: -687.913 Base-Backbone interact. energy: -1.414 local terms energy: -667.522083 where: bonds (distance) C4'-P energy: -111.705 bonds (distance) P-C4' energy: -120.926 flat angles C4'-P-C4' energy: -144.263 flat angles P-C4'-P energy: -84.243 tors. eta vs tors. theta energy: -206.385 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: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -2298.630337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.630337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.382471 (E_RNA) where: Base-Base interactions energy: -1668.442 where: short stacking energy: -671.362 Base-Backbone interact. energy: -2.915 local terms energy: -636.025765 where: bonds (distance) C4'-P energy: -113.520 bonds (distance) P-C4' energy: -121.061 flat angles C4'-P-C4' energy: -130.297 flat angles P-C4'-P energy: -86.455 tors. eta vs tors. theta energy: -184.692 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -2235.937945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.937945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.566894 (E_RNA) where: Base-Base interactions energy: -1595.336 where: short stacking energy: -668.054 Base-Backbone interact. energy: -1.175 local terms energy: -643.055850 where: bonds (distance) C4'-P energy: -102.056 bonds (distance) P-C4' energy: -116.844 flat angles C4'-P-C4' energy: -138.289 flat angles P-C4'-P energy: -98.401 tors. eta vs tors. theta energy: -187.466 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: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -2176.341198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.341198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.568456 (E_RNA) where: Base-Base interactions energy: -1603.053 where: short stacking energy: -645.344 Base-Backbone interact. energy: -2.344 local terms energy: -575.172067 where: bonds (distance) C4'-P energy: -110.079 bonds (distance) P-C4' energy: -93.067 flat angles C4'-P-C4' energy: -119.490 flat angles P-C4'-P energy: -72.116 tors. eta vs tors. theta energy: -180.420 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -2160.728371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.728371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.712529 (E_RNA) where: Base-Base interactions energy: -1588.986 where: short stacking energy: -643.577 Base-Backbone interact. energy: -2.360 local terms energy: -572.366684 where: bonds (distance) C4'-P energy: -97.553 bonds (distance) P-C4' energy: -91.381 flat angles C4'-P-C4' energy: -123.263 flat angles P-C4'-P energy: -84.820 tors. eta vs tors. theta energy: -175.350 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: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -2045.164404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.164404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.592342 (E_RNA) where: Base-Base interactions energy: -1475.234 where: short stacking energy: -607.075 Base-Backbone interact. energy: -1.940 local terms energy: -572.418471 where: bonds (distance) C4'-P energy: -102.348 bonds (distance) P-C4' energy: -102.055 flat angles C4'-P-C4' energy: -117.123 flat angles P-C4'-P energy: -72.714 tors. eta vs tors. theta energy: -178.179 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2580.526039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.526039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.078596 (E_RNA) where: Base-Base interactions energy: -1854.245 where: short stacking energy: -778.421 Base-Backbone interact. energy: 0.044 local terms energy: -729.878164 where: bonds (distance) C4'-P energy: -120.382 bonds (distance) P-C4' energy: -129.529 flat angles C4'-P-C4' energy: -153.994 flat angles P-C4'-P energy: -110.691 tors. eta vs tors. theta energy: -215.283 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: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2536.600009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.600009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.825501 (E_RNA) where: Base-Base interactions energy: -1819.458 where: short stacking energy: -755.282 Base-Backbone interact. energy: -2.418 local terms energy: -717.949173 where: bonds (distance) C4'-P energy: -130.286 bonds (distance) P-C4' energy: -119.811 flat angles C4'-P-C4' energy: -147.064 flat angles P-C4'-P energy: -96.704 tors. eta vs tors. theta energy: -224.084 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: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2485.789757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.789757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.066535 (E_RNA) where: Base-Base interactions energy: -1782.909 where: short stacking energy: -738.980 Base-Backbone interact. energy: -1.100 local terms energy: -706.057305 where: bonds (distance) C4'-P energy: -129.059 bonds (distance) P-C4' energy: -125.061 flat angles C4'-P-C4' energy: -147.895 flat angles P-C4'-P energy: -91.415 tors. eta vs tors. theta energy: -212.628 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2466.462303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.462303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.529091 (E_RNA) where: Base-Base interactions energy: -1768.525 where: short stacking energy: -732.329 Base-Backbone interact. energy: -2.308 local terms energy: -699.695550 where: bonds (distance) C4'-P energy: -118.287 bonds (distance) P-C4' energy: -116.966 flat angles C4'-P-C4' energy: -137.159 flat angles P-C4'-P energy: -113.928 tors. eta vs tors. theta energy: -213.355 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: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2339.377302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.377302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.911607 (E_RNA) where: Base-Base interactions energy: -1671.476 where: short stacking energy: -668.784 Base-Backbone interact. energy: -1.745 local terms energy: -671.690122 where: bonds (distance) C4'-P energy: -116.184 bonds (distance) P-C4' energy: -107.612 flat angles C4'-P-C4' energy: -137.116 flat angles P-C4'-P energy: -108.577 tors. eta vs tors. theta energy: -202.202 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -2299.932913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.932913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.659553 (E_RNA) where: Base-Base interactions energy: -1632.202 where: short stacking energy: -688.020 Base-Backbone interact. energy: -0.210 local terms energy: -672.247594 where: bonds (distance) C4'-P energy: -121.558 bonds (distance) P-C4' energy: -115.530 flat angles C4'-P-C4' energy: -145.226 flat angles P-C4'-P energy: -90.309 tors. eta vs tors. theta energy: -199.624 Dist. restrs. and SS energy: 4.727 (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: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -2237.573346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.573346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.160117 (E_RNA) where: Base-Base interactions energy: -1601.891 where: short stacking energy: -663.934 Base-Backbone interact. energy: -2.058 local terms energy: -636.211168 where: bonds (distance) C4'-P energy: -119.572 bonds (distance) P-C4' energy: -93.350 flat angles C4'-P-C4' energy: -132.418 flat angles P-C4'-P energy: -93.809 tors. eta vs tors. theta energy: -197.062 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -2171.623457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.623457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.075063 (E_RNA) where: Base-Base interactions energy: -1574.774 where: short stacking energy: -620.086 Base-Backbone interact. energy: -1.593 local terms energy: -598.707662 where: bonds (distance) C4'-P energy: -102.029 bonds (distance) P-C4' energy: -90.733 flat angles C4'-P-C4' energy: -127.245 flat angles P-C4'-P energy: -85.344 tors. eta vs tors. theta energy: -193.356 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: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -2142.326495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.326495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.235621 (E_RNA) where: Base-Base interactions energy: -1552.447 where: short stacking energy: -651.424 Base-Backbone interact. energy: -3.861 local terms energy: -592.928067 where: bonds (distance) C4'-P energy: -96.103 bonds (distance) P-C4' energy: -111.678 flat angles C4'-P-C4' energy: -132.318 flat angles P-C4'-P energy: -66.204 tors. eta vs tors. theta energy: -186.626 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: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -2044.030179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.030179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.327373 (E_RNA) where: Base-Base interactions energy: -1504.532 where: short stacking energy: -617.329 Base-Backbone interact. energy: -2.677 local terms energy: -540.118257 where: bonds (distance) C4'-P energy: -72.608 bonds (distance) P-C4' energy: -104.022 flat angles C4'-P-C4' energy: -113.304 flat angles P-C4'-P energy: -79.518 tors. eta vs tors. theta energy: -170.666 Dist. restrs. and SS energy: 3.297 (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: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2565.954609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.954609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.474676 (E_RNA) where: Base-Base interactions energy: -1834.783 where: short stacking energy: -752.921 Base-Backbone interact. energy: -3.593 local terms energy: -731.097988 where: bonds (distance) C4'-P energy: -121.018 bonds (distance) P-C4' energy: -128.031 flat angles C4'-P-C4' energy: -157.717 flat angles P-C4'-P energy: -109.164 tors. eta vs tors. theta energy: -215.168 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: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2517.352352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.352352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.670588 (E_RNA) where: Base-Base interactions energy: -1811.158 where: short stacking energy: -738.020 Base-Backbone interact. energy: -2.594 local terms energy: -706.918368 where: bonds (distance) C4'-P energy: -143.513 bonds (distance) P-C4' energy: -114.046 flat angles C4'-P-C4' energy: -152.893 flat angles P-C4'-P energy: -84.562 tors. eta vs tors. theta energy: -211.905 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: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2465.357642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.357642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.488790 (E_RNA) where: Base-Base interactions energy: -1769.983 where: short stacking energy: -737.640 Base-Backbone interact. energy: -1.473 local terms energy: -699.032502 where: bonds (distance) C4'-P energy: -122.471 bonds (distance) P-C4' energy: -116.114 flat angles C4'-P-C4' energy: -142.917 flat angles P-C4'-P energy: -101.531 tors. eta vs tors. theta energy: -216.000 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2457.254225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.254225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.811943 (E_RNA) where: Base-Base interactions energy: -1782.619 where: short stacking energy: -735.359 Base-Backbone interact. energy: -2.335 local terms energy: -675.857976 where: bonds (distance) C4'-P energy: -117.717 bonds (distance) P-C4' energy: -122.813 flat angles C4'-P-C4' energy: -138.890 flat angles P-C4'-P energy: -89.057 tors. eta vs tors. theta energy: -207.381 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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2326.170142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.170142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.239166 (E_RNA) where: Base-Base interactions energy: -1690.712 where: short stacking energy: -688.459 Base-Backbone interact. energy: -0.509 local terms energy: -642.018284 where: bonds (distance) C4'-P energy: -122.053 bonds (distance) P-C4' energy: -111.987 flat angles C4'-P-C4' energy: -122.321 flat angles P-C4'-P energy: -91.722 tors. eta vs tors. theta energy: -193.935 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -2295.623031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.623031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.463807 (E_RNA) where: Base-Base interactions energy: -1674.978 where: short stacking energy: -706.221 Base-Backbone interact. energy: -2.640 local terms energy: -624.845354 where: bonds (distance) C4'-P energy: -106.794 bonds (distance) P-C4' energy: -100.010 flat angles C4'-P-C4' energy: -133.733 flat angles P-C4'-P energy: -97.344 tors. eta vs tors. theta energy: -186.964 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -2221.292759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.292759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.366248 (E_RNA) where: Base-Base interactions energy: -1617.843 where: short stacking energy: -671.894 Base-Backbone interact. energy: -2.511 local terms energy: -606.011915 where: bonds (distance) C4'-P energy: -101.694 bonds (distance) P-C4' energy: -104.225 flat angles C4'-P-C4' energy: -130.560 flat angles P-C4'-P energy: -76.844 tors. eta vs tors. theta energy: -192.688 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -2162.535994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.535994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.897386 (E_RNA) where: Base-Base interactions energy: -1564.720 where: short stacking energy: -643.300 Base-Backbone interact. energy: -2.618 local terms energy: -599.559630 where: bonds (distance) C4'-P energy: -95.378 bonds (distance) P-C4' energy: -98.838 flat angles C4'-P-C4' energy: -135.308 flat angles P-C4'-P energy: -84.186 tors. eta vs tors. theta energy: -185.849 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -2128.236127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.236127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.280044 (E_RNA) where: Base-Base interactions energy: -1555.091 where: short stacking energy: -630.801 Base-Backbone interact. energy: 3.221 local terms energy: -580.409438 where: bonds (distance) C4'-P energy: -90.249 bonds (distance) P-C4' energy: -106.306 flat angles C4'-P-C4' energy: -128.226 flat angles P-C4'-P energy: -79.145 tors. eta vs tors. theta energy: -176.483 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -2082.340097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.340097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.462005 (E_RNA) where: Base-Base interactions energy: -1506.275 where: short stacking energy: -592.833 Base-Backbone interact. energy: -3.786 local terms energy: -575.401170 where: bonds (distance) C4'-P energy: -87.802 bonds (distance) P-C4' energy: -114.509 flat angles C4'-P-C4' energy: -116.450 flat angles P-C4'-P energy: -67.029 tors. eta vs tors. theta energy: -189.611 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2578.991433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.991433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.638203 (E_RNA) where: Base-Base interactions energy: -1856.507 where: short stacking energy: -765.518 Base-Backbone interact. energy: -2.920 local terms energy: -724.210733 where: bonds (distance) C4'-P energy: -129.100 bonds (distance) P-C4' energy: -121.957 flat angles C4'-P-C4' energy: -154.018 flat angles P-C4'-P energy: -98.574 tors. eta vs tors. theta energy: -220.561 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: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2515.247570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.247570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.546086 (E_RNA) where: Base-Base interactions energy: -1806.158 where: short stacking energy: -739.466 Base-Backbone interact. energy: -1.368 local terms energy: -711.020139 where: bonds (distance) C4'-P energy: -124.166 bonds (distance) P-C4' energy: -122.433 flat angles C4'-P-C4' energy: -154.125 flat angles P-C4'-P energy: -95.293 tors. eta vs tors. theta energy: -215.002 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2501.094175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.094175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.703029 (E_RNA) where: Base-Base interactions energy: -1779.161 where: short stacking energy: -723.385 Base-Backbone interact. energy: 0.717 local terms energy: -725.258658 where: bonds (distance) C4'-P energy: -120.514 bonds (distance) P-C4' energy: -130.418 flat angles C4'-P-C4' energy: -150.237 flat angles P-C4'-P energy: -105.533 tors. eta vs tors. theta energy: -218.558 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2403.172818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.172818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.104253 (E_RNA) where: Base-Base interactions energy: -1715.889 where: short stacking energy: -704.498 Base-Backbone interact. energy: 5.255 local terms energy: -696.469908 where: bonds (distance) C4'-P energy: -125.479 bonds (distance) P-C4' energy: -125.311 flat angles C4'-P-C4' energy: -146.857 flat angles P-C4'-P energy: -90.368 tors. eta vs tors. theta energy: -208.455 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2323.605619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.605619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.643926 (E_RNA) where: Base-Base interactions energy: -1655.257 where: short stacking energy: -693.768 Base-Backbone interact. energy: -3.242 local terms energy: -671.144408 where: bonds (distance) C4'-P energy: -126.960 bonds (distance) P-C4' energy: -117.585 flat angles C4'-P-C4' energy: -145.402 flat angles P-C4'-P energy: -91.313 tors. eta vs tors. theta energy: -189.884 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: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -2318.663635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.663635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.754063 (E_RNA) where: Base-Base interactions energy: -1681.513 where: short stacking energy: -677.651 Base-Backbone interact. energy: 3.592 local terms energy: -643.832855 where: bonds (distance) C4'-P energy: -121.771 bonds (distance) P-C4' energy: -91.878 flat angles C4'-P-C4' energy: -127.239 flat angles P-C4'-P energy: -97.411 tors. eta vs tors. theta energy: -205.533 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -2239.691816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.691816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.066619 (E_RNA) where: Base-Base interactions energy: -1626.438 where: short stacking energy: -674.146 Base-Backbone interact. energy: -7.010 local terms energy: -614.618554 where: bonds (distance) C4'-P energy: -100.509 bonds (distance) P-C4' energy: -96.129 flat angles C4'-P-C4' energy: -137.307 flat angles P-C4'-P energy: -85.746 tors. eta vs tors. theta energy: -194.927 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -2117.683552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.683552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.634869 (E_RNA) where: Base-Base interactions energy: -1510.358 where: short stacking energy: -603.324 Base-Backbone interact. energy: -3.834 local terms energy: -607.443433 where: bonds (distance) C4'-P energy: -110.207 bonds (distance) P-C4' energy: -109.710 flat angles C4'-P-C4' energy: -133.619 flat angles P-C4'-P energy: -77.055 tors. eta vs tors. theta energy: -176.853 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -2148.396249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.396249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.590061 (E_RNA) where: Base-Base interactions energy: -1540.845 where: short stacking energy: -619.498 Base-Backbone interact. energy: -3.771 local terms energy: -610.974261 where: bonds (distance) C4'-P energy: -96.482 bonds (distance) P-C4' energy: -115.277 flat angles C4'-P-C4' energy: -126.000 flat angles P-C4'-P energy: -84.084 tors. eta vs tors. theta energy: -189.131 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -2012.079578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.079578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.782864 (E_RNA) where: Base-Base interactions energy: -1455.284 where: short stacking energy: -577.059 Base-Backbone interact. energy: -2.489 local terms energy: -560.009487 where: bonds (distance) C4'-P energy: -87.360 bonds (distance) P-C4' energy: -96.533 flat angles C4'-P-C4' energy: -118.104 flat angles P-C4'-P energy: -85.925 tors. eta vs tors. theta energy: -172.088 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2605.599234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.599234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.303347 (E_RNA) where: Base-Base interactions energy: -1860.652 where: short stacking energy: -744.746 Base-Backbone interact. energy: -4.733 local terms energy: -741.918802 where: bonds (distance) C4'-P energy: -143.084 bonds (distance) P-C4' energy: -126.567 flat angles C4'-P-C4' energy: -147.897 flat angles P-C4'-P energy: -100.221 tors. eta vs tors. theta energy: -224.150 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2516.978476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.978476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.151846 (E_RNA) where: Base-Base interactions energy: -1813.215 where: short stacking energy: -737.752 Base-Backbone interact. energy: -5.090 local terms energy: -707.847075 where: bonds (distance) C4'-P energy: -128.937 bonds (distance) P-C4' energy: -129.401 flat angles C4'-P-C4' energy: -144.231 flat angles P-C4'-P energy: -91.478 tors. eta vs tors. theta energy: -213.800 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2474.449111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.449111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.965698 (E_RNA) where: Base-Base interactions energy: -1783.903 where: short stacking energy: -735.808 Base-Backbone interact. energy: -2.135 local terms energy: -690.927055 where: bonds (distance) C4'-P energy: -103.390 bonds (distance) P-C4' energy: -117.263 flat angles C4'-P-C4' energy: -148.482 flat angles P-C4'-P energy: -112.904 tors. eta vs tors. theta energy: -208.888 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: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2415.553881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.553881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.954456 (E_RNA) where: Base-Base interactions energy: -1744.671 where: short stacking energy: -702.055 Base-Backbone interact. energy: -3.606 local terms energy: -672.678366 where: bonds (distance) C4'-P energy: -108.634 bonds (distance) P-C4' energy: -129.404 flat angles C4'-P-C4' energy: -145.317 flat angles P-C4'-P energy: -82.833 tors. eta vs tors. theta energy: -206.490 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2348.494711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.494711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.374313 (E_RNA) where: Base-Base interactions energy: -1690.896 where: short stacking energy: -706.288 Base-Backbone interact. energy: -3.157 local terms energy: -657.321812 where: bonds (distance) C4'-P energy: -112.896 bonds (distance) P-C4' energy: -100.726 flat angles C4'-P-C4' energy: -146.970 flat angles P-C4'-P energy: -93.390 tors. eta vs tors. theta energy: -203.340 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -2273.273936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.273936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.750899 (E_RNA) where: Base-Base interactions energy: -1654.916 where: short stacking energy: -678.112 Base-Backbone interact. energy: -2.953 local terms energy: -620.881366 where: bonds (distance) C4'-P energy: -111.022 bonds (distance) P-C4' energy: -99.885 flat angles C4'-P-C4' energy: -123.533 flat angles P-C4'-P energy: -83.215 tors. eta vs tors. theta energy: -203.225 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: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -2253.672233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.672233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.286432 (E_RNA) where: Base-Base interactions energy: -1613.964 where: short stacking energy: -662.362 Base-Backbone interact. energy: -2.174 local terms energy: -640.148132 where: bonds (distance) C4'-P energy: -107.781 bonds (distance) P-C4' energy: -119.129 flat angles C4'-P-C4' energy: -139.723 flat angles P-C4'-P energy: -80.911 tors. eta vs tors. theta energy: -192.604 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -2190.972037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.972037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.365254 (E_RNA) where: Base-Base interactions energy: -1601.363 where: short stacking energy: -652.046 Base-Backbone interact. energy: -0.912 local terms energy: -599.089447 where: bonds (distance) C4'-P energy: -80.062 bonds (distance) P-C4' energy: -112.149 flat angles C4'-P-C4' energy: -129.167 flat angles P-C4'-P energy: -78.185 tors. eta vs tors. theta energy: -199.526 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -2078.909846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.909846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.632135 (E_RNA) where: Base-Base interactions energy: -1517.796 where: short stacking energy: -594.045 Base-Backbone interact. energy: -2.843 local terms energy: -566.993307 where: bonds (distance) C4'-P energy: -100.655 bonds (distance) P-C4' energy: -112.533 flat angles C4'-P-C4' energy: -122.699 flat angles P-C4'-P energy: -57.764 tors. eta vs tors. theta energy: -173.343 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -2041.694647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.694647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.875196 (E_RNA) where: Base-Base interactions energy: -1458.754 where: short stacking energy: -596.528 Base-Backbone interact. energy: -1.591 local terms energy: -590.529724 where: bonds (distance) C4'-P energy: -91.662 bonds (distance) P-C4' energy: -102.403 flat angles C4'-P-C4' energy: -132.580 flat angles P-C4'-P energy: -84.483 tors. eta vs tors. theta energy: -179.401 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2596.588865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.588865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.848769 (E_RNA) where: Base-Base interactions energy: -1868.306 where: short stacking energy: -764.862 Base-Backbone interact. energy: -2.649 local terms energy: -728.894644 where: bonds (distance) C4'-P energy: -125.532 bonds (distance) P-C4' energy: -130.521 flat angles C4'-P-C4' energy: -158.931 flat angles P-C4'-P energy: -101.322 tors. eta vs tors. theta energy: -212.588 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2492.707855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.707855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.312901 (E_RNA) where: Base-Base interactions energy: -1790.556 where: short stacking energy: -730.145 Base-Backbone interact. energy: -1.849 local terms energy: -706.908827 where: bonds (distance) C4'-P energy: -119.558 bonds (distance) P-C4' energy: -121.369 flat angles C4'-P-C4' energy: -156.142 flat angles P-C4'-P energy: -98.797 tors. eta vs tors. theta energy: -211.043 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2473.384145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.384145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.129902 (E_RNA) where: Base-Base interactions energy: -1769.877 where: short stacking energy: -710.430 Base-Backbone interact. energy: 0.713 local terms energy: -707.965629 where: bonds (distance) C4'-P energy: -121.441 bonds (distance) P-C4' energy: -124.133 flat angles C4'-P-C4' energy: -145.379 flat angles P-C4'-P energy: -103.600 tors. eta vs tors. theta energy: -213.413 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: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2432.234061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.234061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.841680 (E_RNA) where: Base-Base interactions energy: -1753.300 where: short stacking energy: -714.750 Base-Backbone interact. energy: -4.365 local terms energy: -678.177094 where: bonds (distance) C4'-P energy: -120.582 bonds (distance) P-C4' energy: -115.285 flat angles C4'-P-C4' energy: -137.702 flat angles P-C4'-P energy: -97.297 tors. eta vs tors. theta energy: -207.312 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: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -2324.370771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.370771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.101149 (E_RNA) where: Base-Base interactions energy: -1667.223 where: short stacking energy: -687.128 Base-Backbone interact. energy: -1.794 local terms energy: -660.084346 where: bonds (distance) C4'-P energy: -96.153 bonds (distance) P-C4' energy: -113.453 flat angles C4'-P-C4' energy: -151.491 flat angles P-C4'-P energy: -98.437 tors. eta vs tors. theta energy: -200.551 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -2306.010075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.010075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.022684 (E_RNA) where: Base-Base interactions energy: -1635.537 where: short stacking energy: -669.428 Base-Backbone interact. energy: -5.747 local terms energy: -669.739034 where: bonds (distance) C4'-P energy: -118.017 bonds (distance) P-C4' energy: -119.241 flat angles C4'-P-C4' energy: -137.002 flat angles P-C4'-P energy: -90.240 tors. eta vs tors. theta energy: -205.239 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -2262.583877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.583877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.064215 (E_RNA) where: Base-Base interactions energy: -1644.198 where: short stacking energy: -673.311 Base-Backbone interact. energy: -1.630 local terms energy: -620.236525 where: bonds (distance) C4'-P energy: -97.887 bonds (distance) P-C4' energy: -112.156 flat angles C4'-P-C4' energy: -133.086 flat angles P-C4'-P energy: -76.681 tors. eta vs tors. theta energy: -200.426 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -2192.994019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.994019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.255583 (E_RNA) where: Base-Base interactions energy: -1590.886 where: short stacking energy: -663.332 Base-Backbone interact. energy: -3.348 local terms energy: -604.021370 where: bonds (distance) C4'-P energy: -95.377 bonds (distance) P-C4' energy: -112.784 flat angles C4'-P-C4' energy: -130.491 flat angles P-C4'-P energy: -80.970 tors. eta vs tors. theta energy: -184.399 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: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -2109.510916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.510916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.444660 (E_RNA) where: Base-Base interactions energy: -1558.504 where: short stacking energy: -617.205 Base-Backbone interact. energy: -0.764 local terms energy: -556.176669 where: bonds (distance) C4'-P energy: -102.661 bonds (distance) P-C4' energy: -90.507 flat angles C4'-P-C4' energy: -115.643 flat angles P-C4'-P energy: -78.032 tors. eta vs tors. theta energy: -169.333 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -2046.718072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.718072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.640776 (E_RNA) where: Base-Base interactions energy: -1489.469 where: short stacking energy: -592.439 Base-Backbone interact. energy: -0.349 local terms energy: -562.822879 where: bonds (distance) C4'-P energy: -97.762 bonds (distance) P-C4' energy: -95.872 flat angles C4'-P-C4' energy: -121.319 flat angles P-C4'-P energy: -74.529 tors. eta vs tors. theta energy: -173.341 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2583.103591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.103591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.500824 (E_RNA) where: Base-Base interactions energy: -1846.146 where: short stacking energy: -751.607 Base-Backbone interact. energy: -5.294 local terms energy: -735.060019 where: bonds (distance) C4'-P energy: -133.900 bonds (distance) P-C4' energy: -109.953 flat angles C4'-P-C4' energy: -159.597 flat angles P-C4'-P energy: -117.047 tors. eta vs tors. theta energy: -214.564 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: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2518.047124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.047124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.619586 (E_RNA) where: Base-Base interactions energy: -1798.243 where: short stacking energy: -731.331 Base-Backbone interact. energy: -0.852 local terms energy: -721.525509 where: bonds (distance) C4'-P energy: -122.022 bonds (distance) P-C4' energy: -137.504 flat angles C4'-P-C4' energy: -145.388 flat angles P-C4'-P energy: -98.611 tors. eta vs tors. theta energy: -218.000 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2452.007419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.007419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.613675 (E_RNA) where: Base-Base interactions energy: -1766.415 where: short stacking energy: -744.068 Base-Backbone interact. energy: -2.271 local terms energy: -690.927048 where: bonds (distance) C4'-P energy: -111.966 bonds (distance) P-C4' energy: -115.825 flat angles C4'-P-C4' energy: -155.939 flat angles P-C4'-P energy: -90.821 tors. eta vs tors. theta energy: -216.375 Dist. restrs. and SS energy: 7.606 (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: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2452.660956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.660956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.211183 (E_RNA) where: Base-Base interactions energy: -1770.326 where: short stacking energy: -726.281 Base-Backbone interact. energy: -1.250 local terms energy: -684.634268 where: bonds (distance) C4'-P energy: -101.096 bonds (distance) P-C4' energy: -121.752 flat angles C4'-P-C4' energy: -140.501 flat angles P-C4'-P energy: -105.916 tors. eta vs tors. theta energy: -215.369 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: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2375.056330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.056330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.766973 (E_RNA) where: Base-Base interactions energy: -1668.190 where: short stacking energy: -697.642 Base-Backbone interact. energy: -2.406 local terms energy: -709.170619 where: bonds (distance) C4'-P energy: -131.962 bonds (distance) P-C4' energy: -128.722 flat angles C4'-P-C4' energy: -132.912 flat angles P-C4'-P energy: -104.133 tors. eta vs tors. theta energy: -211.442 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: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -2320.489748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.489748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.138503 (E_RNA) where: Base-Base interactions energy: -1677.250 where: short stacking energy: -675.154 Base-Backbone interact. energy: -2.682 local terms energy: -644.206701 where: bonds (distance) C4'-P energy: -107.334 bonds (distance) P-C4' energy: -118.721 flat angles C4'-P-C4' energy: -126.144 flat angles P-C4'-P energy: -99.480 tors. eta vs tors. theta energy: -192.527 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: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -2256.309693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.309693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.058533 (E_RNA) where: Base-Base interactions energy: -1654.764 where: short stacking energy: -685.934 Base-Backbone interact. energy: -0.590 local terms energy: -604.704079 where: bonds (distance) C4'-P energy: -106.179 bonds (distance) P-C4' energy: -102.474 flat angles C4'-P-C4' energy: -131.432 flat angles P-C4'-P energy: -71.310 tors. eta vs tors. theta energy: -193.309 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: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -2181.766329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.766329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.361127 (E_RNA) where: Base-Base interactions energy: -1560.921 where: short stacking energy: -622.661 Base-Backbone interact. energy: -0.916 local terms energy: -624.524613 where: bonds (distance) C4'-P energy: -106.560 bonds (distance) P-C4' energy: -113.908 flat angles C4'-P-C4' energy: -133.832 flat angles P-C4'-P energy: -89.169 tors. eta vs tors. theta energy: -181.056 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: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -2126.747749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.747749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.154609 (E_RNA) where: Base-Base interactions energy: -1532.195 where: short stacking energy: -638.653 Base-Backbone interact. energy: -3.418 local terms energy: -595.540782 where: bonds (distance) C4'-P energy: -100.706 bonds (distance) P-C4' energy: -113.042 flat angles C4'-P-C4' energy: -134.363 flat angles P-C4'-P energy: -68.950 tors. eta vs tors. theta energy: -178.479 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -2043.425069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.425069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.227423 (E_RNA) where: Base-Base interactions energy: -1492.893 where: short stacking energy: -610.857 Base-Backbone interact. energy: 4.565 local terms energy: -560.899481 where: bonds (distance) C4'-P energy: -87.378 bonds (distance) P-C4' energy: -102.704 flat angles C4'-P-C4' energy: -113.945 flat angles P-C4'-P energy: -71.306 tors. eta vs tors. theta energy: -185.567 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2587.914503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.914503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.450402 (E_RNA) where: Base-Base interactions energy: -1830.704 where: short stacking energy: -739.867 Base-Backbone interact. energy: -4.257 local terms energy: -756.490048 where: bonds (distance) C4'-P energy: -130.134 bonds (distance) P-C4' energy: -135.139 flat angles C4'-P-C4' energy: -156.240 flat angles P-C4'-P energy: -115.700 tors. eta vs tors. theta energy: -219.277 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: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -2503.948562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.948562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.973533 (E_RNA) where: Base-Base interactions energy: -1798.608 where: short stacking energy: -742.102 Base-Backbone interact. energy: -3.487 local terms energy: -705.877933 where: bonds (distance) C4'-P energy: -116.636 bonds (distance) P-C4' energy: -120.699 flat angles C4'-P-C4' energy: -143.952 flat angles P-C4'-P energy: -111.660 tors. eta vs tors. theta energy: -212.932 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: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2439.439802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.439802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.776968 (E_RNA) where: Base-Base interactions energy: -1759.716 where: short stacking energy: -708.630 Base-Backbone interact. energy: 1.141 local terms energy: -683.202328 where: bonds (distance) C4'-P energy: -125.237 bonds (distance) P-C4' energy: -108.365 flat angles C4'-P-C4' energy: -147.003 flat angles P-C4'-P energy: -94.956 tors. eta vs tors. theta energy: -207.642 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: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2404.330031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.330031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.961384 (E_RNA) where: Base-Base interactions energy: -1722.259 where: short stacking energy: -714.865 Base-Backbone interact. energy: -0.286 local terms energy: -690.416680 where: bonds (distance) C4'-P energy: -137.205 bonds (distance) P-C4' energy: -115.294 flat angles C4'-P-C4' energy: -141.372 flat angles P-C4'-P energy: -90.490 tors. eta vs tors. theta energy: -206.057 Dist. restrs. and SS energy: 8.631 (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: 498 Temperature: 1.100000 Total energy: -2345.544960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.544960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.369168 (E_RNA) where: Base-Base interactions energy: -1706.163 where: short stacking energy: -701.496 Base-Backbone interact. energy: -2.832 local terms energy: -641.373803 where: bonds (distance) C4'-P energy: -93.390 bonds (distance) P-C4' energy: -115.616 flat angles C4'-P-C4' energy: -127.882 flat angles P-C4'-P energy: -92.467 tors. eta vs tors. theta energy: -212.018 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: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -2323.792658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.792658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.862880 (E_RNA) where: Base-Base interactions energy: -1677.537 where: short stacking energy: -676.342 Base-Backbone interact. energy: -0.594 local terms energy: -649.731843 where: bonds (distance) C4'-P energy: -114.685 bonds (distance) P-C4' energy: -123.916 flat angles C4'-P-C4' energy: -130.225 flat angles P-C4'-P energy: -85.345 tors. eta vs tors. theta energy: -195.561 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: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -2252.001182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.001182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.474119 (E_RNA) where: Base-Base interactions energy: -1623.380 where: short stacking energy: -675.485 Base-Backbone interact. energy: -2.242 local terms energy: -632.852269 where: bonds (distance) C4'-P energy: -115.595 bonds (distance) P-C4' energy: -119.410 flat angles C4'-P-C4' energy: -135.889 flat angles P-C4'-P energy: -78.020 tors. eta vs tors. theta energy: -183.937 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -2198.644889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.644889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.070491 (E_RNA) where: Base-Base interactions energy: -1584.667 where: short stacking energy: -632.767 Base-Backbone interact. energy: -0.051 local terms energy: -621.351937 where: bonds (distance) C4'-P energy: -95.816 bonds (distance) P-C4' energy: -109.920 flat angles C4'-P-C4' energy: -119.687 flat angles P-C4'-P energy: -88.512 tors. eta vs tors. theta energy: -207.417 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: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -2168.138579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.138579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.203333 (E_RNA) where: Base-Base interactions energy: -1560.478 where: short stacking energy: -642.038 Base-Backbone interact. energy: -1.811 local terms energy: -608.913826 where: bonds (distance) C4'-P energy: -104.932 bonds (distance) P-C4' energy: -111.380 flat angles C4'-P-C4' energy: -126.809 flat angles P-C4'-P energy: -79.123 tors. eta vs tors. theta energy: -186.669 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -2067.106064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.106064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.855200 (E_RNA) where: Base-Base interactions energy: -1509.378 where: short stacking energy: -609.784 Base-Backbone interact. energy: -5.203 local terms energy: -557.273769 where: bonds (distance) C4'-P energy: -88.323 bonds (distance) P-C4' energy: -79.797 flat angles C4'-P-C4' energy: -129.925 flat angles P-C4'-P energy: -65.108 tors. eta vs tors. theta energy: -194.121 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2597.374049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.374049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.973375 (E_RNA) where: Base-Base interactions energy: -1861.469 where: short stacking energy: -762.902 Base-Backbone interact. energy: -0.999 local terms energy: -738.505881 where: bonds (distance) C4'-P energy: -116.042 bonds (distance) P-C4' energy: -131.790 flat angles C4'-P-C4' energy: -159.024 flat angles P-C4'-P energy: -113.232 tors. eta vs tors. theta energy: -218.417 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: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2526.459285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.459285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.065704 (E_RNA) where: Base-Base interactions energy: -1812.614 where: short stacking energy: -740.633 Base-Backbone interact. energy: -2.687 local terms energy: -713.764620 where: bonds (distance) C4'-P energy: -132.930 bonds (distance) P-C4' energy: -123.773 flat angles C4'-P-C4' energy: -145.417 flat angles P-C4'-P energy: -96.606 tors. eta vs tors. theta energy: -215.039 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: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2478.109791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.109791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.130235 (E_RNA) where: Base-Base interactions energy: -1790.502 where: short stacking energy: -726.611 Base-Backbone interact. energy: -3.345 local terms energy: -687.283659 where: bonds (distance) C4'-P energy: -114.435 bonds (distance) P-C4' energy: -115.073 flat angles C4'-P-C4' energy: -158.518 flat angles P-C4'-P energy: -90.224 tors. eta vs tors. theta energy: -209.033 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: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2428.584216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.584216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.482641 (E_RNA) where: Base-Base interactions energy: -1771.480 where: short stacking energy: -731.116 Base-Backbone interact. energy: -5.095 local terms energy: -655.907250 where: bonds (distance) C4'-P energy: -109.454 bonds (distance) P-C4' energy: -116.649 flat angles C4'-P-C4' energy: -143.309 flat angles P-C4'-P energy: -73.139 tors. eta vs tors. theta energy: -213.355 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: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -2325.527062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.527062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.719052 (E_RNA) where: Base-Base interactions energy: -1677.657 where: short stacking energy: -677.321 Base-Backbone interact. energy: -1.079 local terms energy: -649.983510 where: bonds (distance) C4'-P energy: -109.707 bonds (distance) P-C4' energy: -109.636 flat angles C4'-P-C4' energy: -141.439 flat angles P-C4'-P energy: -89.984 tors. eta vs tors. theta energy: -199.217 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -2276.707662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.707662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.911337 (E_RNA) where: Base-Base interactions energy: -1640.394 where: short stacking energy: -682.690 Base-Backbone interact. energy: -7.185 local terms energy: -631.332472 where: bonds (distance) C4'-P energy: -115.915 bonds (distance) P-C4' energy: -106.490 flat angles C4'-P-C4' energy: -119.777 flat angles P-C4'-P energy: -91.545 tors. eta vs tors. theta energy: -197.605 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -2257.303904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.303904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.409603 (E_RNA) where: Base-Base interactions energy: -1650.110 where: short stacking energy: -700.284 Base-Backbone interact. energy: 4.623 local terms energy: -615.922453 where: bonds (distance) C4'-P energy: -108.994 bonds (distance) P-C4' energy: -82.958 flat angles C4'-P-C4' energy: -133.019 flat angles P-C4'-P energy: -90.871 tors. eta vs tors. theta energy: -200.080 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: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -2195.273208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.273208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.402908 (E_RNA) where: Base-Base interactions energy: -1588.430 where: short stacking energy: -639.960 Base-Backbone interact. energy: -2.044 local terms energy: -607.929566 where: bonds (distance) C4'-P energy: -99.201 bonds (distance) P-C4' energy: -108.775 flat angles C4'-P-C4' energy: -132.116 flat angles P-C4'-P energy: -84.716 tors. eta vs tors. theta energy: -183.122 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: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -2107.089174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.089174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.861646 (E_RNA) where: Base-Base interactions energy: -1545.242 where: short stacking energy: -628.984 Base-Backbone interact. energy: -0.693 local terms energy: -564.926743 where: bonds (distance) C4'-P energy: -91.291 bonds (distance) P-C4' energy: -81.002 flat angles C4'-P-C4' energy: -133.265 flat angles P-C4'-P energy: -76.630 tors. eta vs tors. theta energy: -182.739 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -2002.067370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.067370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.814915 (E_RNA) where: Base-Base interactions energy: -1462.870 where: short stacking energy: -587.172 Base-Backbone interact. energy: 5.576 local terms energy: -555.520575 where: bonds (distance) C4'-P energy: -94.932 bonds (distance) P-C4' energy: -88.764 flat angles C4'-P-C4' energy: -116.077 flat angles P-C4'-P energy: -80.317 tors. eta vs tors. theta energy: -175.430 Dist. restrs. and SS energy: 10.748 (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: 500 Temperature: 0.900000 Total energy: -2574.329950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.329950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.006338 (E_RNA) where: Base-Base interactions energy: -1832.438 where: short stacking energy: -743.702 Base-Backbone interact. energy: -2.969 local terms energy: -741.599247 where: bonds (distance) C4'-P energy: -124.037 bonds (distance) P-C4' energy: -138.403 flat angles C4'-P-C4' energy: -163.756 flat angles P-C4'-P energy: -104.545 tors. eta vs tors. theta energy: -210.859 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2531.962000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.962000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.430153 (E_RNA) where: Base-Base interactions energy: -1811.093 where: short stacking energy: -758.592 Base-Backbone interact. energy: -3.880 local terms energy: -719.456751 where: bonds (distance) C4'-P energy: -122.839 bonds (distance) P-C4' energy: -125.500 flat angles C4'-P-C4' energy: -158.732 flat angles P-C4'-P energy: -93.611 tors. eta vs tors. theta energy: -218.774 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2475.559551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.559551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.197317 (E_RNA) where: Base-Base interactions energy: -1785.650 where: short stacking energy: -733.746 Base-Backbone interact. energy: -3.453 local terms energy: -692.093824 where: bonds (distance) C4'-P energy: -115.945 bonds (distance) P-C4' energy: -124.260 flat angles C4'-P-C4' energy: -154.085 flat angles P-C4'-P energy: -90.833 tors. eta vs tors. theta energy: -206.972 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: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2454.743187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.743187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.658077 (E_RNA) where: Base-Base interactions energy: -1767.537 where: short stacking energy: -730.787 Base-Backbone interact. energy: -1.079 local terms energy: -689.042309 where: bonds (distance) C4'-P energy: -110.026 bonds (distance) P-C4' energy: -131.174 flat angles C4'-P-C4' energy: -149.599 flat angles P-C4'-P energy: -97.648 tors. eta vs tors. theta energy: -200.595 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: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2312.114249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.114249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.033788 (E_RNA) where: Base-Base interactions energy: -1639.593 where: short stacking energy: -688.549 Base-Backbone interact. energy: 0.752 local terms energy: -677.192808 where: bonds (distance) C4'-P energy: -131.303 bonds (distance) P-C4' energy: -123.987 flat angles C4'-P-C4' energy: -140.732 flat angles P-C4'-P energy: -87.993 tors. eta vs tors. theta energy: -193.177 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: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -2255.634781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.634781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.442290 (E_RNA) where: Base-Base interactions energy: -1631.888 where: short stacking energy: -666.652 Base-Backbone interact. energy: 5.861 local terms energy: -633.414510 where: bonds (distance) C4'-P energy: -101.801 bonds (distance) P-C4' energy: -134.600 flat angles C4'-P-C4' energy: -128.193 flat angles P-C4'-P energy: -81.683 tors. eta vs tors. theta energy: -187.137 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: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -2254.288802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.288802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.790855 (E_RNA) where: Base-Base interactions energy: -1630.553 where: short stacking energy: -658.881 Base-Backbone interact. energy: 1.780 local terms energy: -630.017520 where: bonds (distance) C4'-P energy: -94.084 bonds (distance) P-C4' energy: -122.988 flat angles C4'-P-C4' energy: -133.260 flat angles P-C4'-P energy: -77.721 tors. eta vs tors. theta energy: -201.965 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: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -2148.651211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.651211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.599131 (E_RNA) where: Base-Base interactions energy: -1555.507 where: short stacking energy: -642.842 Base-Backbone interact. energy: -0.420 local terms energy: -596.672728 where: bonds (distance) C4'-P energy: -106.070 bonds (distance) P-C4' energy: -104.738 flat angles C4'-P-C4' energy: -139.211 flat angles P-C4'-P energy: -63.409 tors. eta vs tors. theta energy: -183.245 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -2165.829948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.829948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.099113 (E_RNA) where: Base-Base interactions energy: -1555.755 where: short stacking energy: -627.399 Base-Backbone interact. energy: 2.137 local terms energy: -616.481255 where: bonds (distance) C4'-P energy: -110.115 bonds (distance) P-C4' energy: -112.378 flat angles C4'-P-C4' energy: -124.273 flat angles P-C4'-P energy: -79.138 tors. eta vs tors. theta energy: -190.577 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -2036.460073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.460073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.388083 (E_RNA) where: Base-Base interactions energy: -1492.897 where: short stacking energy: -601.884 Base-Backbone interact. energy: 4.075 local terms energy: -555.566141 where: bonds (distance) C4'-P energy: -95.075 bonds (distance) P-C4' energy: -100.221 flat angles C4'-P-C4' energy: -120.814 flat angles P-C4'-P energy: -72.842 tors. eta vs tors. theta energy: -166.614 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2586.971036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.971036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.095000 (E_RNA) where: Base-Base interactions energy: -1857.603 where: short stacking energy: -764.825 Base-Backbone interact. energy: -0.374 local terms energy: -733.117801 where: bonds (distance) C4'-P energy: -130.813 bonds (distance) P-C4' energy: -134.491 flat angles C4'-P-C4' energy: -154.810 flat angles P-C4'-P energy: -99.849 tors. eta vs tors. theta energy: -213.154 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -2540.160175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.160175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.695043 (E_RNA) where: Base-Base interactions energy: -1829.826 where: short stacking energy: -743.047 Base-Backbone interact. energy: -0.632 local terms energy: -712.236584 where: bonds (distance) C4'-P energy: -117.365 bonds (distance) P-C4' energy: -120.074 flat angles C4'-P-C4' energy: -147.768 flat angles P-C4'-P energy: -110.014 tors. eta vs tors. theta energy: -217.015 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: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2496.133393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.133393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.719293 (E_RNA) where: Base-Base interactions energy: -1783.220 where: short stacking energy: -753.577 Base-Backbone interact. energy: -2.614 local terms energy: -714.885482 where: bonds (distance) C4'-P energy: -124.799 bonds (distance) P-C4' energy: -120.478 flat angles C4'-P-C4' energy: -147.084 flat angles P-C4'-P energy: -102.632 tors. eta vs tors. theta energy: -219.893 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2451.680056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.680056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.004784 (E_RNA) where: Base-Base interactions energy: -1775.049 where: short stacking energy: -725.714 Base-Backbone interact. energy: -1.456 local terms energy: -677.499920 where: bonds (distance) C4'-P energy: -117.185 bonds (distance) P-C4' energy: -108.793 flat angles C4'-P-C4' energy: -139.112 flat angles P-C4'-P energy: -99.498 tors. eta vs tors. theta energy: -212.912 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: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -2361.366712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.366712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.150847 (E_RNA) where: Base-Base interactions energy: -1700.301 where: short stacking energy: -692.264 Base-Backbone interact. energy: -0.638 local terms energy: -664.212501 where: bonds (distance) C4'-P energy: -136.031 bonds (distance) P-C4' energy: -121.159 flat angles C4'-P-C4' energy: -132.439 flat angles P-C4'-P energy: -79.838 tors. eta vs tors. theta energy: -194.746 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -2254.225611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.225611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.143874 (E_RNA) where: Base-Base interactions energy: -1658.065 where: short stacking energy: -662.104 Base-Backbone interact. energy: -2.369 local terms energy: -597.709905 where: bonds (distance) C4'-P energy: -104.629 bonds (distance) P-C4' energy: -89.019 flat angles C4'-P-C4' energy: -136.645 flat angles P-C4'-P energy: -85.413 tors. eta vs tors. theta energy: -182.004 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: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -2209.862640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.862640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.103493 (E_RNA) where: Base-Base interactions energy: -1596.618 where: short stacking energy: -651.719 Base-Backbone interact. energy: -1.753 local terms energy: -616.733049 where: bonds (distance) C4'-P energy: -89.427 bonds (distance) P-C4' energy: -107.447 flat angles C4'-P-C4' energy: -138.391 flat angles P-C4'-P energy: -84.594 tors. eta vs tors. theta energy: -196.875 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -2187.902576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.902576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.871689 (E_RNA) where: Base-Base interactions energy: -1560.218 where: short stacking energy: -619.393 Base-Backbone interact. energy: -4.100 local terms energy: -630.554226 where: bonds (distance) C4'-P energy: -113.858 bonds (distance) P-C4' energy: -104.972 flat angles C4'-P-C4' energy: -134.600 flat angles P-C4'-P energy: -91.567 tors. eta vs tors. theta energy: -185.557 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: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -2086.149533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.149533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.178690 (E_RNA) where: Base-Base interactions energy: -1508.553 where: short stacking energy: -609.747 Base-Backbone interact. energy: 3.251 local terms energy: -583.877569 where: bonds (distance) C4'-P energy: -111.346 bonds (distance) P-C4' energy: -106.217 flat angles C4'-P-C4' energy: -127.465 flat angles P-C4'-P energy: -66.299 tors. eta vs tors. theta energy: -172.550 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: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -2009.247865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.247865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.968388 (E_RNA) where: Base-Base interactions energy: -1469.817 where: short stacking energy: -588.197 Base-Backbone interact. energy: -1.128 local terms energy: -544.023249 where: bonds (distance) C4'-P energy: -81.291 bonds (distance) P-C4' energy: -97.513 flat angles C4'-P-C4' energy: -123.933 flat angles P-C4'-P energy: -81.754 tors. eta vs tors. theta energy: -159.533 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 82865324 moves confirmed later: 88679527 all moves confirmed: 171544851 percent of confirmed moves: 21.443106 current total energy: -2467.090966 recalc. total energy: -2467.090966 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 82139870 moves confirmed later: 87553215 all moves confirmed: 169693085 percent of confirmed moves: 21.211636 current total energy: -2420.849673 recalc. total energy: -2420.849673 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 85599478 moves confirmed later: 92182450 all moves confirmed: 177781928 percent of confirmed moves: 22.222741 current total energy: -2374.886359 recalc. total energy: -2374.886359 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 80078190 moves confirmed later: 85027321 all moves confirmed: 165105511 percent of confirmed moves: 20.638189 current total energy: -2363.639047 recalc. total energy: -2363.639047 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 92971998 moves confirmed later: 101578524 all moves confirmed: 194550522 percent of confirmed moves: 24.318815 current total energy: -2237.220501 recalc. total energy: -2237.220501 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 93454921 moves confirmed later: 101979220 all moves confirmed: 195434141 percent of confirmed moves: 24.429268 current total energy: -2144.002110 recalc. total energy: -2144.002110 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 92401827 moves confirmed later: 100792610 all moves confirmed: 193194437 percent of confirmed moves: 24.149305 current total energy: -2055.872311 recalc. total energy: -2055.872311 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 91003079 moves confirmed later: 99044595 all moves confirmed: 190047674 percent of confirmed moves: 23.755959 current total energy: -2017.589201 recalc. total energy: -2017.589201 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 92304111 moves confirmed later: 100784204 all moves confirmed: 193088315 percent of confirmed moves: 24.136039 current total energy: -1947.332769 recalc. total energy: -1947.332769 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 90238349 moves confirmed later: 98209173 all moves confirmed: 188447522 percent of confirmed moves: 23.555940 current total energy: -1855.634331 recalc. total energy: -1855.634331 out arg RESULTS//1/ReRNA-e607fea9_01 Time of doing 8000000 iterations: 42573.681 seconds